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M  END
>  <Mol_ID> (1)
1

>  <Formula> (1)
C42H45ClN6O5S2

>  <MolWeight> (1)
813.4269

>  <Cat> (1)
S1002

>  <Name> (1)
ABT-737

>  <Synonyms> (1)
N/A

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

>  <Form> (1)
free base

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

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

$$$$
untitled.cdx
csChFnd80/01132616052D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2)
2

>  <Formula> (2)
C21H18FN5O

>  <MolWeight> (2)
375.3989232

>  <Cat> (2)
S1003

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

>  <Synonyms> (2)
AL39324,RG3635

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

>  <Form> (2)
free base

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

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

$$$$
ABT-888(Veliparib).cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3)
3

>  <Formula> (3)
C13H16N4O

>  <MolWeight> (3)
244.29234

>  <Cat> (3)
S1004

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

>  <Synonyms> (3)
NSC 737664

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

>  <Form> (3)
free base

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

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

$$$$
untitled.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (4)
4

>  <Formula> (4)
C22H18N4OS

>  <MolWeight> (4)
386.46952

>  <Cat> (4)
S1005

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

>  <Synonyms> (4)
AG 013736

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

>  <Form> (4)
free base

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

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

$$$$
untitled.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (5)
5

>  <Formula> (5)
C27H32ClN5O5

>  <MolWeight> (5)
542.02648

>  <Cat> (5)
S1006

>  <Name> (5)
Saracatinib (AZD0530)

>  <Synonyms> (5)
N/A

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

>  <Form> (5)
free base

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

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

$$$$
azd6244.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (6)
6

>  <Formula> (6)
C17H15BrClFN4O3

>  <MolWeight> (6)
457.6814032

>  <Cat> (6)
S1008

>  <Name> (6)
Selumetinib (AZD6244)

>  <Synonyms> (6)
ARRY-142886

>  <Target> (6)
Apoptosis related,MEK

>  <Form> (6)
free base

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

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

$$$$
untitled.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (7)
7

>  <Formula> (7)
C31H33N5O4

>  <MolWeight> (7)
539.62482

>  <Cat> (7)
S1010

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

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

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

>  <Form> (7)
free base

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

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

$$$$
untitled.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (8)
8

>  <Formula> (8)
C19H25BN4O4

>  <MolWeight> (8)
384.2372

>  <Cat> (8)
S1013

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

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

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

>  <Form> (8)
Free Base

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

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

$$$$
Bosutinib (SKI-606).cdx
csChFnd80/01132616052D

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>  <Mol_ID> (9)
9

>  <Formula> (9)
C26H29Cl2N5O3

>  <MolWeight> (9)
530.44616

>  <Cat> (9)
S1014

>  <Name> (9)
Bosutinib (SKI-606)

>  <Synonyms> (9)
SKI-606

>  <Target> (9)
Autophagy,Bcr-Abl,ERK,S6 Kinase,Src,STAT

>  <Form> (9)
free base

>  <CAS> (9)
380843-75-4

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

$$$$
untitled.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (10)
10

>  <Formula> (10)
C25H27FN4O3

>  <MolWeight> (10)
450.5052832

>  <Cat> (10)
S1017

>  <Name> (10)
Cediranib (AZD2171)

>  <Synonyms> (10)
NSC-732208

>  <Target> (10)
Autophagy,c-Kit,PDGFR,VEGFR

>  <Form> (10)
free base

>  <CAS> (10)
288383-20-0

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

$$$$
CI1040.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (11)
11

>  <Formula> (11)
C17H14ClF2IN2O2

>  <MolWeight> (11)
478.6595364

>  <Cat> (11)
S1020

>  <Name> (11)
PD184352 (CI-1040)

>  <Synonyms> (11)
N/A

>  <Target> (11)
Apoptosis related,MEK

>  <Form> (11)
free base

>  <CAS> (11)
212631-79-3

>  <URL> (11)
http://selleckchem.com/products/CI-1040-(PD184352).html

$$$$
Dasatinib.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (12)
12

>  <Formula> (12)
C22H26ClN7O2S

>  <MolWeight> (12)
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>  <Cat> (12)
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>  <Name> (12)
Dasatinib (BMS-354825)

>  <Synonyms> (12)
BMS-354825

>  <Target> (12)
Apoptosis related,Autophagy,Bcr-Abl,c-Kit,Src

>  <Form> (12)
free base

>  <CAS> (12)
302962-49-8

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

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (13)
13

>  <Formula> (13)
C53H84NO14P

>  <MolWeight> (13)
990.206121

>  <Cat> (13)
S1022

>  <Name> (13)
Ridaforolimus (Deforolimus, MK-8669)

>  <Synonyms> (13)
AP23573

>  <Target> (13)
FKBP,mTOR

>  <Form> (13)
free base

>  <CAS> (13)
572924-54-0

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

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (14)
14

>  <Formula> (14)
C21H21FN6O

>  <MolWeight> (14)
392.4294432

>  <Cat> (14)
S1018

>  <Name> (14)
Dovitinib (TKI-258)

>  <Synonyms> (14)
CHIR-258

>  <Target> (14)
c-Kit,FGFR,FLT3,PDGFR,VEGFR

>  <Form> (14)
Citrate

>  <CAS> (14)
405169-16-6

>  <URL> (14)
http://selleckchem.com/products/CHIR-258.html

$$$$
untitled.cdx
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (15)
15

>  <Formula> (15)
C22H24ClFN4O3

>  <MolWeight> (15)
446.9023632

>  <Cat> (15)
S1025

>  <Name> (15)
Gefitinib (ZD1839)

>  <Synonyms> (15)
Iressa,ZD1839

>  <Target> (15)
Apoptosis related,Autophagy,EGFR

>  <Form> (15)
free base

>  <CAS> (15)
184475-35-2

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

$$$$
Imatinib Mesylate.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (16)
16

>  <Formula> (16)
C30H35N7O4S

>  <MolWeight> (16)
589.7084

>  <Cat> (16)
S1026

>  <Name> (16)
Imatinib (STI571) Mesylate

>  <Synonyms> (16)
Gleevec, Glivec, CGP-57148B,STI571

>  <Target> (16)
Autophagy,Bcr-Abl,c-Kit,PDGFR

>  <Form> (16)
Mesylate

>  <CAS> (16)
220127-57-1

>  <URL> (16)
http://selleckchem.com/products/Imatinib-Mesylate.html

$$$$
Lapatinib Ditosylate.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (17)
17

>  <Formula> (17)
C43H42ClFN4O10S3

>  <MolWeight> (17)
925.4607832

>  <Cat> (17)
S1028

>  <Name> (17)
Lapatinib (GW-572016) Ditosylate

>  <Synonyms> (17)
GW-572016

>  <Target> (17)
EGFR,HER2

>  <Form> (17)
Ditosylat

>  <CAS> (17)
388082-77-7

>  <URL> (17)
http://selleckchem.com/products/Lapatinib-Ditosylate.html

$$$$
untitled.cdx
csChFnd80/01132616052D

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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  2  0  0  0  0
  9 18  2  0  0  0  0
  3 19  1  0  0  0  0
M  END
>  <Mol_ID> (18)
18

>  <Formula> (18)
C13H13N3O3

>  <MolWeight> (18)
259.26062

>  <Cat> (18)
S1029

>  <Name> (18)
Lenalidomide (CC-5013)

>  <Synonyms> (18)
CC-5013

>  <Target> (18)
Apoptosis related,Caspase,E3 Ligase ,E3 ligase Ligand,TNF-alpha,VEGFR

>  <Form> (18)
free base

>  <CAS> (18)
191732-72-6

>  <URL> (18)
https://www.selleckchem.com/products/lenalidomide-s1029.html

$$$$
untitled.cdx
csChFnd80/01132616052D

 26 28  0  0  0  0  0  0  0  0999 V2000
   10.0589    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0589    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2714    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2714    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8507    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6425    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4342    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    5.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    5.8737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    4.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    3.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    6.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    4.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    2.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6920    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9002    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1085    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1085    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3167    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5249    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (19)
19

>  <Formula> (19)
C21H23N3O2

>  <MolWeight> (19)
349.42622

>  <Cat> (19)
S1030

>  <Name> (19)
Panobinostat (LBH589)

>  <Synonyms> (19)
NVP-LBH589

>  <Target> (19)
Apoptosis related,Autophagy,HDAC,HIV Protease

>  <Form> (19)
Free Base

>  <CAS> (19)
404950-80-7

>  <URL> (19)
http://selleckchem.com/products/LBH-589.html

$$$$
Motesanib Diphosphate(AMG-706).cdx
csChFnd80/01132616052D

 38 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.0698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   12.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   13.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   14.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   13.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   12.1649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   12.1649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   11.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   10.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   11.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   12.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    9.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370   10.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3921    9.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0276    8.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2946    7.1311    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.8960    7.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2946    8.5297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6932    7.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2946    5.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947    7.1311    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    7.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947    8.5297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4933    7.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947    5.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
M  END
>  <Mol_ID> (20)
20

>  <Formula> (20)
C22H29N5O9P2

>  <MolWeight> (20)
569.441282

>  <Cat> (20)
S1032

>  <Name> (20)
Motesanib Diphosphate (AMG-706)

>  <Synonyms> (20)
N/A

>  <Target> (20)
c-Kit,PDGFR,VEGFR

>  <Form> (20)
Diphosphate

>  <CAS> (20)
857876-30-3

>  <URL> (20)
http://selleckchem.com/products/Motesanib-Diphosphate.html

$$$$
untitled.cdx
csChFnd80/01132616052D

 39 43  0  0  0  0  0  0  0  0999 V2000
   10.8610    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0735    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2859    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2859    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0735    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4941    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4941    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7023    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7023    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9148    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1272    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1272    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9148    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3354    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7603    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7603    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5479    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3354    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4446    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0239    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4239    6.2927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
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 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 26 30  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 34  1  0  0  0  0
 36 39  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (21)
21

>  <Formula> (21)
C28H22F3N7O

>  <MolWeight> (21)
529.5157896

>  <Cat> (21)
S1033

>  <Name> (21)
Nilotinib (AMN-107)

>  <Synonyms> (21)
AMN-107

>  <Target> (21)
AMPK,Autophagy,Bcr-Abl

>  <Form> (21)
free base

>  <CAS> (21)
641571-10-0

>  <URL> (21)
http://selleckchem.com/products/Nilotinib.html

$$$$
untitled.cdx
csChFnd80/01132616052D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7322    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (22)
22

>  <Formula> (22)
C21H24ClN7O2S

>  <MolWeight> (22)
473.97896

>  <Cat> (22)
S1035

>  <Name> (22)
Pazopanib HCl (GW786034 HCl)

>  <Synonyms> (22)
GW786034 HCl

>  <Target> (22)
Autophagy,c-Kit,CSF-1R,FGFR,PDGFR,VEGFR

>  <Form> (22)
Hydrochloride

>  <CAS> (22)
635702-64-6

>  <URL> (22)
http://selleckchem.com/products/Pazopanib-Hydrochloride.html

$$$$
untitled.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (23)
23

>  <Formula> (23)
C16H14F3IN2O4

>  <MolWeight> (23)
482.1930396

>  <Cat> (23)
S1036

>  <Name> (23)
Mirdametinib (PD0325901)

>  <Synonyms> (23)
N/A

>  <Target> (23)
MEK

>  <Form> (23)
free base

>  <CAS> (23)
391210-10-9

>  <URL> (23)
http://selleckchem.com/products/PD-0325901.html

$$$$
Dimesna.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (24)
24

>  <Formula> (24)
C4H8Na2O6S4

>  <MolWeight> (24)
326.34226

>  <Cat> (24)
S1201

>  <Name> (24)
Dimesna

>  <Synonyms> (24)
BNP-7787

>  <Target> (24)
Others

>  <Form> (24)
Disodium salt

>  <CAS> (24)
16208-51-8

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

$$$$
AR-42.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (25)
25

>  <Formula> (25)
C18H20N2O3

>  <MolWeight> (25)
312.363

>  <Cat> (25)
S2244

>  <Name> (25)
AR-42

>  <Synonyms> (25)
HDAC-42

>  <Target> (25)
HDAC

>  <Form> (25)
free base

>  <CAS> (25)
935881-37-1

>  <URL> (25)
http://selleckchem.com/products/AR-42-HDAC-42.html

$$$$
1.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (26)
26

>  <Formula> (26)
C19H16N4O3

>  <MolWeight> (26)
348.35534

>  <Cat> (26)
S1038

>  <Name> (26)
PI-103

>  <Synonyms> (26)
N/A

>  <Target> (26)
Apoptosis related,Autophagy,DNA-PK,mTOR,PI3K

>  <Form> (26)
free base

>  <CAS> (26)
371935-74-9

>  <URL> (26)
http://selleckchem.com/products/PI-103.html

$$$$
RAPAMYCIN.cdx
csChFnd80/01132616052D

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  1  7  1  6  0  0  0
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 17 24  1  0  0  0  0
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 31 25  1  0  0  0  0
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 39 40  1  0  0  0  0
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 41 35  1  0  0  0  0
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M  END
>  <Mol_ID> (27)
27

>  <Formula> (27)
C51H79NO13

>  <MolWeight> (27)
914.17186

>  <Cat> (27)
S1039

>  <Name> (27)
Rapamycin (AY-22989)

>  <Synonyms> (27)
Rapamune, Sirolimus, NSC-2260804,AY-22989

>  <Target> (27)
Antineoplastic and Immunosuppressive Antibiotics,Autophagy,mTOR

>  <Form> (27)
free base

>  <CAS> (27)
53123-88-9

>  <URL> (27)
http://selleckchem.com/products/Rapamycin.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (28)
28

>  <Formula> (28)
C28H24ClF3N4O6S

>  <MolWeight> (28)
637.0265696

>  <Cat> (28)
S1040

>  <Name> (28)
Sorafenib (BAY 43-9006) tosylate

>  <Synonyms> (28)
BAY 43-9006 tosylate,NSC-724772 tosylate

>  <Target> (28)
Apoptosis related,Autophagy,c-Kit,Ferroptosis,FGFR,FLT3,PDGFR,Raf,VEGFR

>  <Form> (28)
Tosylate

>  <CAS> (28)
475207-59-1

>  <URL> (28)
http://selleckchem.com/products/Sorafenib-Tosylate.html

$$$$
untitled.cdx
csChFnd80/01132616052D

 19 21  0  0  0  0  0  0  0  0999 V2000
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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (29)
29

>  <Formula> (29)
C15H13N3S

>  <MolWeight> (29)
267.34882

>  <Cat> (29)
S1041

>  <Name> (29)
STF-62247

>  <Synonyms> (29)
N/A

>  <Target> (29)
Autophagy

>  <Form> (29)
free base

>  <CAS> (29)
315702-99-9

>  <URL> (29)
http://selleckchem.com/products/STF-62247.html

$$$$

csChFnd80/01132616052D

 38 39  0  0  0  0  0  0  0  0999 V2000
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 17 13  2  0  0  0  0
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 22 23  1  0  0  0  0
 15 24  1  0  0  0  0
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M  END
>  <Mol_ID> (30)
30

>  <Formula> (30)
C26H33FN4O7

>  <MolWeight> (30)
532.5612232

>  <Cat> (30)
S1042

>  <Name> (30)
Sunitinib (SU11248) malate

>  <Synonyms> (30)
N/A

>  <Target> (30)
Apoptosis related,c-Kit,IRE1,Mitophagy,PDGFR,VEGFR

>  <Form> (30)
Malate

>  <CAS> (30)
341031-54-7

>  <URL> (30)
http://selleckchem.com/products/Sunitinib-Malate-(Sutent).html

$$$$
vorinostat.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (31)
31

>  <Formula> (31)
C14H20N2O3

>  <MolWeight> (31)
264.3202

>  <Cat> (31)
S1047

>  <Name> (31)
Vorinostat (SAHA)

>  <Synonyms> (31)
SAHA,MK0683, Suberoylanilide hydroxamic acid, Zolinza

>  <Target> (31)
Autophagy,HDAC,HPV

>  <Form> (31)
free base

>  <CAS> (31)
149647-78-9

>  <URL> (31)
http://selleckchem.com/products/Vorinostat-saha.html

$$$$
untitled.cdx
csChFnd80/01132616052D

 33 37  0  0  0  0  0  0  0  0999 V2000
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  1  7  1  0  0  0  0
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  3  9  1  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20  9  1  0  0  0  0
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M  END
>  <Mol_ID> (32)
32

>  <Formula> (32)
C23H28N8OS

>  <MolWeight> (32)
464.58642

>  <Cat> (32)
S1048

>  <Name> (32)
Tozasertib

>  <Synonyms> (32)
VX-680, MK-0457

>  <Target> (32)
Aurora Kinase,Autophagy,Bcr-Abl,FLT3

>  <Form> (32)
free base

>  <CAS> (32)
639089-54-6

>  <URL> (32)
http://selleckchem.com/products/VX-680(MK-0457).html

$$$$
Y-27632 2HCL.cdx
csChFnd80/01132616052D

 20 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (33)
33

>  <Formula> (33)
C14H23Cl2N3O

>  <MolWeight> (33)
320.25792

>  <Cat> (33)
S1049

>  <Name> (33)
Y-27632 2HCl

>  <Synonyms> (33)
N/A

>  <Target> (33)
Autophagy,ROCK

>  <Form> (33)
Dihydrochloride

>  <CAS> (33)
129830-38-2

>  <URL> (33)
http://selleckchem.com/products/Y-27632.html

$$$$
untitled.cdx
csChFnd80/01132616052D

 27 28  0  0  0  0  0  0  0  0999 V2000
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  7  8  1  0  0  0  0
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 10 12  1  0  0  0  0
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 13 15  1  0  0  0  0
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 18 19  1  0  0  0  0
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 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (34)
34

>  <Formula> (34)
C19H20N4O2S2

>  <MolWeight> (34)
400.5177

>  <Cat> (34)
S1052

>  <Name> (34)
Elesclomol (STA-4783)

>  <Synonyms> (34)
N/A

>  <Target> (34)
Apoptosis related,HSP (HSP90)

>  <Form> (34)
free base

>  <CAS> (34)
488832-69-5

>  <URL> (34)
http://selleckchem.com/products/Elesclomol.html

$$$$
untitled.cdx
csChFnd80/01132616052D

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

>  <Formula> (35)
C21H20N4O3

>  <MolWeight> (35)
376.4085

>  <Cat> (35)
S1053

>  <Name> (35)
Entinostat (MS-275)

>  <Synonyms> (35)
SNDX-275

>  <Target> (35)
Apoptosis related,Autophagy,HDAC

>  <Form> (35)
free base

>  <CAS> (35)
209783-80-2

>  <URL> (35)
http://selleckchem.com/products/MS-275.html

$$$$
untitled.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (36)
36

>  <Formula> (36)
C32H29N5O2

>  <MolWeight> (36)
515.60496

>  <Cat> (36)
S1055

>  <Name> (36)
Enzastaurin (LY317615)

>  <Synonyms> (36)
N/A

>  <Target> (36)
PKC

>  <Form> (36)
free base

>  <CAS> (36)
170364-57-5

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

$$$$
1.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (37)
37

>  <Formula> (37)
C21H23N3O4S

>  <MolWeight> (37)
413.49002

>  <Cat> (37)
S1057

>  <Name> (37)
Obatoclax Mesylate (GX15-070)

>  <Synonyms> (37)
N/A

>  <Target> (37)
Autophagy,Bcl-2

>  <Form> (37)
Mesylate

>  <CAS> (37)
803712-79-0

>  <URL> (37)
http://selleckchem.com/products/Obatoclax-Mesylate.html

$$$$
AZD2281.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (38)
38

>  <Formula> (38)
C24H23FN4O3

>  <MolWeight> (38)
434.4628232

>  <Cat> (38)
S1060

>  <Name> (38)
Olaparib (AZD2281)

>  <Synonyms> (38)
Ku-0059436

>  <Target> (38)
Autophagy,Mitophagy,PARP

>  <Form> (38)
free base

>  <CAS> (38)
763113-22-0

>  <URL> (38)
http://selleckchem.com/products/AZD2281(Olaparib).html

$$$$
nutlin-3.cdx
csChFnd80/01132616052D

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   10.1273   10.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (39)
39

>  <Formula> (39)
C30H30Cl2N4O4

>  <MolWeight> (39)
581.4896

>  <Cat> (39)
S1061

>  <Name> (39)
Nutlin-3

>  <Synonyms> (39)
N/A

>  <Target> (39)
E3 Ligase ,MDM2/MDMX

>  <Form> (39)
free base

>  <CAS> (39)
890090-75-2

>  <URL> (39)
http://selleckchem.com/products/Nutlin-3.html

$$$$
untitled.cdx
csChFnd80/01132616052D

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  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (40)
40

>  <Formula> (40)
C28H30N6OS

>  <MolWeight> (40)
498.6424

>  <Cat> (40)
S1064

>  <Name> (40)
Masitinib (AB1010)

>  <Synonyms> (40)
N/A

>  <Target> (40)
c-Kit,PDGFR

>  <Form> (40)
free base

>  <CAS> (40)
790299-79-5

>  <URL> (40)
http://selleckchem.com/products/Masitinib-(AB1010).html

$$$$
untitled.cdx
csChFnd80/01132616052D

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 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
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 24 19  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (41)
41

>  <Formula> (41)
C23H27N7O3S2

>  <MolWeight> (41)
513.63558

>  <Cat> (41)
S1065

>  <Name> (41)
Pictilisib (GDC-0941)

>  <Synonyms> (41)
RG7321

>  <Target> (41)
Apoptosis related,Autophagy,PI3K

>  <Form> (41)
free base

>  <CAS> (41)
957054-30-7

>  <URL> (41)
http://selleckchem.com/products/GDC-0941.html

$$$$
untitled.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (42)
42

>  <Formula> (42)
C22H16N4O3

>  <MolWeight> (42)
384.38744

>  <Cat> (42)
S1067

>  <Name> (42)
SB431542

>  <Synonyms> (42)
N/A

>  <Target> (42)
TGF-beta/Smad

>  <Form> (42)
free base

>  <CAS> (42)
301836-41-9

>  <URL> (42)
http://selleckchem.com/products/SB-431542.html

$$$$
NVP-AUY922 .cdx
csChFnd80/01132616052D

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.1170    9.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3170    9.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (43)
43

>  <Formula> (43)
C26H31N3O5

>  <MolWeight> (43)
465.54144

>  <Cat> (43)
S1069

>  <Name> (43)
Luminespib (NVP-AUY922)

>  <Synonyms> (43)
AUY-922, VER-52296

>  <Target> (43)
Apoptosis related,Autophagy,HSP (HSP90),IGF-1R

>  <Form> (43)
free base

>  <CAS> (43)
747412-49-3

>  <URL> (43)
http://selleckchem.com/products/NVP-AUY922.html

$$$$
1.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (44)
44

>  <Formula> (44)
C19H21F2N7O2

>  <MolWeight> (44)
417.4125464

>  <Cat> (44)
S1072

>  <Name> (44)
ZSTK474

>  <Synonyms> (44)
N/A

>  <Target> (44)
PI3K

>  <Form> (44)
free base

>  <CAS> (44)
475110-96-4

>  <URL> (44)
http://selleckchem.com/products/ZSTK474.html

$$$$
1.cdx
csChFnd80/01132616052D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (45)
45

>  <Formula> (45)
C19H12Cl2N2O2

>  <MolWeight> (45)
371.21678

>  <Cat> (45)
S1075

>  <Name> (45)
SB216763

>  <Synonyms> (45)
N/A

>  <Target> (45)
Autophagy,GSK-3

>  <Form> (45)
free base

>  <CAS> (45)
280744-09-4

>  <URL> (45)
http://selleckchem.com/products/SB-216763.html

$$$$
SB203580.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (46)
46

>  <Formula> (46)
C21H16FN3OS

>  <MolWeight> (46)
377.4346432

>  <Cat> (46)
S1076

>  <Name> (46)
Adezmapimod (SB203580)

>  <Synonyms> (46)
RWJ 64809, PB 203580

>  <Target> (46)
Mitophagy,p38 MAPK

>  <Form> (46)
Free Base

>  <CAS> (46)
152121-47-6

>  <URL> (46)
http://selleckchem.com/products/SB-203580.html

$$$$
1.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (47)
47

>  <Formula> (47)
C20H14FN3O

>  <MolWeight> (47)
331.3430632

>  <Cat> (47)
S1077

>  <Name> (47)
SB202190 (FHPI)

>  <Synonyms> (47)
N/A

>  <Target> (47)
Apoptosis related,Autophagy,Ferroptosis,p38 MAPK

>  <Form> (47)
free base

>  <CAS> (47)
152121-30-7

>  <URL> (47)
http://selleckchem.com/products/SB-202190.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (48)
48

>  <Formula> (48)
C25H23Cl2N5O

>  <MolWeight> (48)
480.38902

>  <Cat> (48)
S1078

>  <Name> (48)
MK-2206 2HCl

>  <Synonyms> (48)
N/A

>  <Target> (48)
Akt,Apoptosis related,Autophagy

>  <Form> (48)
Dihydrochloride

>  <CAS> (48)
1032350-13-2

>  <URL> (48)
http://selleckchem.com/products/MK-2206.html

$$$$
untitled.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (49)
49

>  <Formula> (49)
C28H30ClN5O4S

>  <MolWeight> (49)
568.0869

>  <Cat> (49)
S1080

>  <Name> (49)
SU11274

>  <Synonyms> (49)
PKI-SU11274

>  <Target> (49)
Apoptosis related,Autophagy,c-Met

>  <Form> (49)
free base

>  <CAS> (49)
658084-23-2

>  <URL> (49)
http://selleckchem.com/products/SU11274.html

$$$$
untitled.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (50)
50

>  <Formula> (50)
C19H14Cl2N2O3S

>  <MolWeight> (50)
421.29706

>  <Cat> (50)
S1082

>  <Name> (50)
Vismodegib (GDC-0449)

>  <Synonyms> (50)
GDC-0449

>  <Target> (50)
Hedgehog/Smoothened

>  <Form> (50)
free base

>  <CAS> (50)
879085-55-9

>  <URL> (50)
http://selleckchem.com/products/GDC-0449.html

$$$$
Brivanib.cdx
csChFnd80/01132616052D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (51)
51

>  <Formula> (51)
C19H19FN4O3

>  <MolWeight> (51)
370.3775632

>  <Cat> (51)
S1084

>  <Name> (51)
Brivanib (BMS-540215)

>  <Synonyms> (51)
N/A

>  <Target> (51)
FGFR,VEGFR

>  <Form> (51)
free base

>  <CAS> (51)
649735-46-6

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

$$$$
untitled.cdx
csChFnd80/01132616052D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (52)
52

>  <Formula> (52)
C15H14N2O4S

>  <MolWeight> (52)
318.34766

>  <Cat> (52)
S1085

>  <Name> (52)
Belinostat (PXD101)

>  <Synonyms> (52)
PXD101,NSC726630, PX-105684

>  <Target> (52)
Autophagy,HDAC

>  <Form> (52)
free base

>  <CAS> (52)
866323-14-0

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

$$$$
BSI-201.cdx
csChFnd80/01132616052D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (53)
53

>  <Formula> (53)
C7H5IN2O3

>  <MolWeight> (53)
292.03067

>  <Cat> (53)
S1087

>  <Name> (53)
Iniparib (BSI-201)

>  <Synonyms> (53)
NSC-746045, IND-71677

>  <Target> (53)
PARP

>  <Form> (53)
free base

>  <CAS> (53)
160003-66-7

>  <URL> (53)
http://selleckchem.com/products/BSI-201.html

$$$$
NVP-ADW742.cdx
csChFnd80/01132616052D

 34 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (54)
54

>  <Formula> (54)
C28H31N5O

>  <MolWeight> (54)
453.57864

>  <Cat> (54)
S1088

>  <Name> (54)
NVP-ADW742

>  <Synonyms> (54)
GSK 552602A, ADW742

>  <Target> (54)
IGF-1R

>  <Form> (54)
Free Base

>  <CAS> (54)
475488-23-4

>  <URL> (54)
http://selleckchem.com/products/NVP-ADW742.html

$$$$
untitled.cdx
csChFnd80/01132616052D

 29 31  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (55)
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CRA-024781

>  <Target> (55)
HDAC

>  <Form> (55)
free base

>  <CAS> (55)
783355-60-2

>  <URL> (55)
http://selleckchem.com/products/PCI-24781.html

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>  <Formula> (56)
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>  <Target> (56)
ATM/ATR,Autophagy,ULK

>  <Form> (56)
free base

>  <CAS> (56)
587871-26-9

>  <URL> (56)
http://selleckchem.com/products/KU-55933.html

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>  <Formula> (57)
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>  <Target> (57)
IGF-1R

>  <Form> (57)
free base

>  <CAS> (57)
1089283-49-7

>  <URL> (57)
http://selleckchem.com/products/GSK1904529A.html

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>  <URL> (58)
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M  END
>  <Mol_ID> (59)
59

>  <Formula> (59)
C22H25N3O3

>  <MolWeight> (59)
379.4522

>  <Cat> (59)
S1095

>  <Name> (59)
Dacinostat (LAQ824)

>  <Synonyms> (59)
NVP-LAQ824

>  <Target> (59)
HDAC,p21

>  <Form> (59)
free base

>  <CAS> (59)
404951-53-7

>  <URL> (59)
http://selleckchem.com/products/LAQ824(NVP-LAQ824).html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (60)
60

>  <Formula> (60)
C19H21FN3O5P

>  <MolWeight> (60)
421.3593042

>  <Cat> (60)
S1098

>  <Name> (60)
Rucaparib (AG-014699) phosphate

>  <Synonyms> (60)
PF-01367338

>  <Target> (60)
PARP

>  <Form> (60)
Phosphate

>  <CAS> (60)
459868-92-9

>  <URL> (60)
http://selleckchem.com/products/AG-014699.html

$$$$
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csChFnd80/01132616052D

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M  END
>  <Mol_ID> (61)
61

>  <Formula> (61)
C25H15ClF2N4O2

>  <MolWeight> (61)
476.8620064

>  <Cat> (61)
S1100

>  <Name> (61)
MLN8054

>  <Synonyms> (61)
N/A

>  <Target> (61)
Aurora Kinase

>  <Form> (61)
free base

>  <CAS> (61)
869363-13-3

>  <URL> (61)
http://selleckchem.com/products/MLN8054.html

$$$$
untitled.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (62)
62

>  <Formula> (62)
C20H17Cl3N4

>  <MolWeight> (62)
419.73478

>  <Cat> (62)
S1101

>  <Name> (62)
Vatalanib (PTK787) 2HCl

>  <Synonyms> (62)
ZK 222584 (cpg-79787) 2HCl

>  <Target> (62)
VEGFR

>  <Form> (62)
Dihydrochloride

>  <CAS> (62)
212141-51-0

>  <URL> (62)
http://selleckchem.com/products/Vatalanib,Dihydrochloride-Salt.html

$$$$
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C29H31N5O4

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N/A

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Aurora Kinase

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free base

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331771-20-1

>  <URL> (63)
http://selleckchem.com/products/ZM-447439.html

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>  <Mol_ID> (64)
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>  <Formula> (64)
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>  <MolWeight> (64)
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>  <Cat> (64)
S1097

>  <Name> (64)
BTZ043 Racemate

>  <Synonyms> (64)
N/A

>  <Target> (64)
Bacterial

>  <Form> (64)
free base

>  <CAS> (64)
957217-65-1

>  <URL> (64)
http://selleckchem.com/products/BTZ043.html

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>  <Mol_ID> (65)
65

>  <Formula> (65)
C19H18N4O2

>  <MolWeight> (65)
334.37182

>  <Cat> (65)
S1104

>  <Name> (65)
GDC-0879

>  <Synonyms> (65)
AR-00341677

>  <Target> (65)
Raf

>  <Form> (65)
free base

>  <CAS> (65)
905281-76-7

>  <URL> (65)
http://selleckchem.com/products/GDC-0879.html

$$$$
untitled.cdx
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>  <Mol_ID> (66)
66

>  <Formula> (66)
C19H17NO3

>  <MolWeight> (66)
307.34318

>  <Cat> (66)
S1105

>  <Name> (66)
LY294002

>  <Synonyms> (66)
SF 1101, NSC 697286

>  <Target> (66)
Apoptosis related,Autophagy,Casein Kinase,DNA-PK,PI3K

>  <Form> (66)
free base

>  <CAS> (66)
154447-36-6

>  <URL> (66)
http://selleckchem.com/products/LY294002.html

$$$$
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M  END
>  <Mol_ID> (67)
67

>  <Formula> (67)
C26H19F3N4O

>  <MolWeight> (67)
460.4504696

>  <Cat> (67)
S1106

>  <Name> (67)
OSU-03012 (AR-12)

>  <Synonyms> (67)
N/A

>  <Target> (67)
PDPK1

>  <Form> (67)
free base

>  <CAS> (67)
742112-33-0

>  <URL> (67)
http://selleckchem.com/products/OSU-03012.html

$$$$
U0126-EtOH.cdx
csChFnd80/01132616052D

 29 29  0  0  0  0  0  0  0  0999 V2000
    4.9450    8.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433    9.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4566    4.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
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 14 15  3  0  0  0  0
 27 28  1  0  0  0  0
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M  END
>  <Mol_ID> (68)
68

>  <Formula> (68)
C20H22N6OS2

>  <MolWeight> (68)
426.55828

>  <Cat> (68)
S1102

>  <Name> (68)
U0126-EtOH

>  <Synonyms> (68)
N/A

>  <Target> (68)
Antiviral,Autophagy,MEK,Mitophagy

>  <Form> (68)
Ethanolate

>  <CAS> (68)
1173097-76-1

>  <URL> (68)
http://selleckchem.com/products/U0126.html

$$$$
untitled.cdx
csChFnd80/01132616052D

 35 39  0  0  0  0  0  0  0  0999 V2000
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 11 13  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (69)
69

>  <Formula> (69)
C26H30N6O3

>  <MolWeight> (69)
474.5548

>  <Cat> (69)
S1107

>  <Name> (69)
Danusertib (PHA-739358)

>  <Synonyms> (69)
N/A

>  <Target> (69)
Apoptosis related,Aurora Kinase,Autophagy,Bcr-Abl,c-RET,FGFR,Trk receptor

>  <Form> (69)
free base

>  <CAS> (69)
827318-97-8

>  <URL> (69)
http://selleckchem.com/products/PHA-739358(Danusertib).html

$$$$
untitled.cdx
csChFnd80/01132616052D

 38 42  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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 18 13  1  0  0  0  0
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 19  8  2  0  0  0  0
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 19 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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 29 30  1  1  0  0  0
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 36 32  1  0  0  0  0
 30 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
>  <Mol_ID> (70)
70

>  <Formula> (70)
C28H39N7O3

>  <MolWeight> (70)
521.65436

>  <Cat> (70)
S1109

>  <Name> (70)
BI 2536

>  <Synonyms> (70)
N/A

>  <Target> (70)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Myc,PLK

>  <Form> (70)
free base

>  <CAS> (70)
755038-02-9

>  <URL> (70)
http://selleckchem.com/products/BI-2536.html

$$$$
1.cdx
csChFnd80/01132616052D

 46 51  0  0  0  0  0  0  0  0999 V2000
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   26.5978    6.2903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.7565    9.0854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (71)
72

>  <Formula> (71)
C34H34F2N4O6

>  <MolWeight> (71)
632.6537664

>  <Cat> (71)
S1111

>  <Name> (71)
Foretinib (GSK1363089)

>  <Synonyms> (71)
EXEL-2880, XL-880, GSK089

>  <Target> (71)
c-Kit,c-Met,FLT3,PDGFR,VEGFR

>  <Form> (71)
free base

>  <CAS> (71)
849217-64-7

>  <URL> (71)
http://selleckchem.com/products/XL880(GSK1363089,EXEL-2880).html

$$$$
untitled.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (72)
73

>  <Formula> (72)
C19H13F2N7

>  <MolWeight> (72)
377.3502264

>  <Cat> (72)
S1114

>  <Name> (72)
JNJ-38877605

>  <Synonyms> (72)
N/A

>  <Target> (72)
c-Met

>  <Form> (72)
free base

>  <CAS> (72)
943540-75-8

>  <URL> (72)
http://selleckchem.com/products/JNJ-38877605.html

$$$$
Everolimus.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (73)
74

>  <Formula> (73)
C53H83NO14

>  <MolWeight> (73)
958.22442

>  <Cat> (73)
S1120

>  <Name> (73)
Everolimus (RAD001)

>  <Synonyms> (73)
RAD001,SDZ-RAD, Afinitor

>  <Target> (73)
Apoptosis related,Autophagy,FKBP,mTOR

>  <Form> (73)
free base

>  <CAS> (73)
159351-69-6

>  <URL> (73)
http://selleckchem.com/products/Everolimus(RAD001).html

$$$$
TW 37.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (74)
75

>  <Formula> (74)
C33H35NO6S

>  <MolWeight> (74)
573.6991

>  <Cat> (74)
S1121

>  <Name> (74)
TW-37

>  <Synonyms> (74)
N/A

>  <Target> (74)
Bcl-2

>  <Form> (74)
free base

>  <CAS> (74)
877877-35-5

>  <URL> (74)
http://selleckchem.com/products/TW-37.html

$$$$
726169-73-9.cdx
csChFnd80/01132616052D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (75)
76

>  <Formula> (75)
C23H20N6O

>  <MolWeight> (75)
396.4445

>  <Cat> (75)
S1122

>  <Name> (75)
Mocetinostat (MGCD0103)

>  <Synonyms> (75)
MG0103

>  <Target> (75)
Apoptosis related,Autophagy,HDAC

>  <Form> (75)
free base

>  <CAS> (75)
726169-73-9

>  <URL> (75)
http://selleckchem.com/products/MGCD0103(Mocetinostat).html

$$$$
SRT1720.cdx
csChFnd80/01132616052D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (76)
77

>  <Formula> (76)
C25H24ClN7OS

>  <MolWeight> (76)
506.02236

>  <Cat> (76)
S1129

>  <Name> (76)
SRT1720 HCl

>  <Synonyms> (76)
N/A

>  <Target> (76)
Autophagy,Sirtuin

>  <Form> (76)
Hydrochloride

>  <CAS> (76)
1001645-58-4

>  <URL> (76)
http://selleckchem.com/products/SRT1720.html

$$$$
ino-1001.cdx
csChFnd80/01132616052D

 10 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (77)
78

>  <Formula> (77)
C7H8N2O

>  <MolWeight> (77)
136.15122

>  <Cat> (77)
S1132

>  <Name> (77)
3-Aminobenzamide

>  <Synonyms> (77)
3-ABA , 3-amino Benzamide, 3-AB

>  <Target> (77)
Apoptosis related,PARP

>  <Form> (77)
free base

>  <CAS> (77)
3544-24-9

>  <URL> (77)
https://www.selleckchem.com/products/3-aminobenzamide.html

$$$$
mln8237.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (78)
79

>  <Formula> (78)
C27H20ClFN4O4

>  <MolWeight> (78)
518.9235032

>  <Cat> (78)
S1133

>  <Name> (78)
Alisertib (MLN8237)

>  <Synonyms> (78)
N/A

>  <Target> (78)
Apoptosis related,Aurora Kinase,Autophagy

>  <Form> (78)
free base

>  <CAS> (78)
1028486-01-2

>  <URL> (78)
http://selleckchem.com/products/MLN8237.html

$$$$
XL-184 free base.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (79)
80

>  <Formula> (79)
C28H24FN3O5

>  <MolWeight> (79)
501.5056632

>  <Cat> (79)
S1119

>  <Name> (79)
Cabozantinib (BMS-907351)

>  <Synonyms> (79)
XL184,BMS-907351

>  <Target> (79)
Apoptosis related,Axl,c-Met,VEGFR

>  <Form> (79)
Free Base

>  <CAS> (79)
849217-68-1

>  <URL> (79)
http://selleckchem.com/products/XL184.html

$$$$
AT9283.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (80)
81

>  <Formula> (80)
C19H23N7O2

>  <MolWeight> (80)
381.43162

>  <Cat> (80)
S1134

>  <Name> (80)
AT9283

>  <Synonyms> (80)
N/A

>  <Target> (80)
Aurora Kinase,Bcr-Abl,JAK

>  <Form> (80)
free base

>  <CAS> (80)
896466-04-9

>  <URL> (80)
http://selleckchem.com/products/AT9283.html

$$$$
Malotilate.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (81)
82

>  <Formula> (81)
C12H16O4S2

>  <MolWeight> (81)
288.38304

>  <Cat> (81)
S1137

>  <Name> (81)
Malotilate

>  <Synonyms> (81)
NKK105

>  <Target> (81)
Lipoxygenase

>  <Form> (81)
free base

>  <CAS> (81)
59937-28-9

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

$$$$
untitled.cdx
csChFnd80/01132616052D

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    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7210    5.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0780    6.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9717    7.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5764    6.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0780    7.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8656    8.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8656    9.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0780   10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6532   10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6532   11.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407    9.7587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 13 19  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  6  0  0  0
 20 22  1  6  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  1  0  0  0
 27 32  1  0  0  0  0
 27 33  1  1  0  0  0
 32 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41  4  1  0  0  0  0
  3 42  2  0  0  0  0
 17 18  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (82)
83

>  <Formula> (82)
C31H43N3O8

>  <MolWeight> (82)
585.68842

>  <Cat> (82)
S1141

>  <Name> (82)
Tanespimycin (17-AAG)

>  <Synonyms> (82)
CP127374, NSC-330507, KOS 953

>  <Target> (82)
Apoptosis related,Autophagy,HSP (HSP90),Mitophagy

>  <Form> (82)
free base

>  <CAS> (82)
75747-14-7

>  <URL> (82)
http://selleckchem.com/products/17-AAG(Geldanamycin).html

$$$$

csChFnd80/01132616052D

 32 35  0  0  0  0  0  0  0  0999 V2000
   15.6809   -3.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6377   -4.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4590   -5.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2219   -4.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2651   -3.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4946   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4590   -6.9032    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0393   -3.0440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7627   -4.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8513   -5.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1596   -4.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0095   -5.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9389   -6.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0050   -7.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9194   -8.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6682   -9.6438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5025   -8.9717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5881   -7.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1489   -9.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979   -8.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2874   -7.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8984   -5.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999   -8.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2999   -6.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999   -6.9845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1999   -5.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999   -8.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999   -9.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999  -10.6219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2999   -9.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999  -11.8342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999  -10.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 18  2  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  1  0  0  0
 25 27  1  6  0  0  0
M  END
>  <Mol_ID> (83)
84

>  <Formula> (83)
C22H24FN5O4

>  <MolWeight> (83)
441.4554632

>  <Cat> (83)
S1138

>  <Name> (83)
Brivanib Alaninate (BMS-582664)

>  <Synonyms> (83)
N/A

>  <Target> (83)
FGFR,VEGFR

>  <Form> (83)
Alaninate

>  <CAS> (83)
649735-63-7

>  <URL> (83)
http://selleckchem.com/products/Brivanib-alaninate.html

$$$$
17-DMAG.cdx
csChFnd80/01132616052D

 45 45  0  0  0  0  0  0  0  0999 V2000
    7.5791   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5791   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0124   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957   12.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957   14.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666   12.6049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1542   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418   12.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293   11.9049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5791    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5791    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7915    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3666    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1542    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7915    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0039    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5791    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0039    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2164    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4288    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2164    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4503    5.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4288    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6412    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6412    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8537    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8073    6.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7010    7.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3058    6.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8073    7.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5949    8.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5949    9.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8073   10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3825   10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3825   11.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1700    9.7587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169   12.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293   10.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.6561    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 13 19  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  6  0  0  0
 20 22  1  6  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  1  0  0  0
 27 32  1  0  0  0  0
 27 33  1  1  0  0  0
 32 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
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  3 42  2  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 17 18  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (84)
85

>  <Formula> (84)
C32H49ClN4O8

>  <MolWeight> (84)
653.20646

>  <Cat> (84)
S1142

>  <Name> (84)
Alvespimycin (17-DMAG) HCl

>  <Synonyms> (84)
NSC 707545,BMS 826476 HCl,KOS 1022

>  <Target> (84)
HSP (HSP90)

>  <Form> (84)
Hydrochloride

>  <CAS> (84)
467214-21-7

>  <URL> (84)
http://selleckchem.com/products/17-DMAG,Hydrochloride-Salt.html

$$$$
AG-490.cdx
csChFnd80/01132616052D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  3  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (85)
86

>  <Formula> (85)
C17H14N2O3

>  <MolWeight> (85)
294.30466

>  <Cat> (85)
S1143

>  <Name> (85)
AG-490 (Tyrphostin B42)

>  <Synonyms> (85)
Zinc02557947

>  <Target> (85)
EGFR,JAK

>  <Form> (85)
free base

>  <CAS> (85)
133550-30-8

>  <URL> (85)
http://selleckchem.com/products/AG-490.html

$$$$
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>  <Mol_ID> (86)
87

>  <Formula> (86)
C24H28N2O3

>  <MolWeight> (86)
392.49072

>  <Cat> (86)
S1144

>  <Name> (86)
Ivacaftor (VX-770)

>  <Synonyms> (86)
VX-770

>  <Target> (86)
CFTR

>  <Form> (86)
free base

>  <CAS> (86)
873054-44-5

>  <URL> (86)
http://selleckchem.com/products/VX-770.html

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untitled.cdx
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>  <Mol_ID> (87)
88

>  <Formula> (87)
C17H24N4O2S2

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380.52806

>  <Cat> (87)
S1145

>  <Name> (87)
SNS-032 (BMS-387032)

>  <Synonyms> (87)
N/A

>  <Target> (87)
Apoptosis related,CDK

>  <Form> (87)
free base

>  <CAS> (87)
345627-80-7

>  <URL> (87)
http://selleckchem.com/products/SNS-032.html

$$$$
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>  <Mol_ID> (88)
89

>  <Formula> (88)
C26H30FN7O3

>  <MolWeight> (88)
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>  <Cat> (88)
S1147

>  <Name> (88)
Barasertib (AZD1152-HQPA)

>  <Synonyms> (88)
AZD2811, INH-34, Barasertib-HQPA , Defosbarasertib

>  <Target> (88)
Aurora Kinase

>  <Form> (88)
free base

>  <CAS> (88)
722544-51-6

>  <URL> (88)
http://selleckchem.com/products/AZD1152-HQPA.html

$$$$
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90

>  <Formula> (89)
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Docetaxel (RP56976)

>  <Synonyms> (89)
NSC 628503,RP56976

>  <Target> (89)
Microtubule Associated

>  <Form> (89)
Free Base

>  <CAS> (89)
114977-28-5

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

$$$$
Paclitaxel.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (90)
91

>  <Formula> (90)
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>  <MolWeight> (90)
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>  <Cat> (90)
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>  <Name> (90)
Paclitaxel (NSC 125973)

>  <Synonyms> (90)
PTX, Taxol, Onxal, Abraxane,NSC 125973

>  <Target> (90)
ADC Cytotoxin,Antineoplastic and Immunosuppressive Antibiotics,Autophagy,Microtubule Associated

>  <Form> (90)
free base

>  <CAS> (90)
33069-62-4

>  <URL> (90)
http://selleckchem.com/products/Paclitaxel(Taxol).html

$$$$
untitled.cdx
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>  <Mol_ID> (91)
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>  <Formula> (91)
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>  <MolWeight> (91)
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>  <Cat> (91)
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>  <Name> (91)
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>  <Synonyms> (91)
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>  <Target> (91)
Raf

>  <Form> (91)
free base

>  <CAS> (91)
918505-84-7

>  <URL> (91)
http://selleckchem.com/products/PLX-4720.html

$$$$
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  9  3  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  1  0  0  0
 17 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (92)
93

>  <Formula> (92)
C19H26N6O

>  <MolWeight> (92)
354.44934

>  <Cat> (92)
S1153

>  <Name> (92)
Roscovitine (CYC202)

>  <Synonyms> (92)
Seliciclib, R-roscovitine

>  <Target> (92)
CDK

>  <Form> (92)
free base

>  <CAS> (92)
186692-46-6

>  <URL> (92)
http://selleckchem.com/products/Roscovitine.html

$$$$
S31-201.cdx
csChFnd80/01132616052D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    3.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    6.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (93)
94

>  <Formula> (93)
C16H15NO7S

>  <MolWeight> (93)
365.3578

>  <Cat> (93)
S1155

>  <Name> (93)
S3I-201

>  <Synonyms> (93)
NSC 74859

>  <Target> (93)
STAT

>  <Form> (93)
free base

>  <CAS> (93)
501919-59-1

>  <URL> (93)
http://selleckchem.com/products/S31-201.html

$$$$
Capecitabine.cdx
csChFnd80/01132616052D

 25 26  0  0  0  0  0  0  0  0999 V2000
    9.6995    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    5.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9161    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6286    3.6359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5687    4.6799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8663    5.8966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4921    5.6045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4357    7.1755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4517    6.5413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9610    4.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 12 14  1  6  0  0  0
 13 15  1  6  0  0  0
 11 16  1  1  0  0  0
  8  5  1  1  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (94)
95

>  <Formula> (94)
C15H22FN3O6

>  <MolWeight> (94)
359.3500832

>  <Cat> (94)
S1156

>  <Name> (94)
Capecitabine?(RO 09-1978)

>  <Synonyms> (94)
RO 09-1978

>  <Target> (94)
Apoptosis related,DNA/RNA Synthesis

>  <Form> (94)
free base

>  <CAS> (94)
154361-50-9

>  <URL> (94)
http://selleckchem.com/products/Capecitabine(Xeloda).html

$$$$
abt-751.cdx
csChFnd80/01132616052D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    6.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    8.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (95)
96

>  <Formula> (95)
C18H17N3O4S

>  <MolWeight> (95)
371.41028

>  <Cat> (95)
S1165

>  <Name> (95)
ABT-751 (E7010)

>  <Synonyms> (95)
N/A

>  <Target> (95)
Microtubule Associated

>  <Form> (95)
free base

>  <CAS> (95)
141430-65-1

>  <URL> (95)
http://selleckchem.com/products/ABT-751.html

$$$$
CP-724,714.cdx
csChFnd80/01132616052D

 35 38  0  0  0  0  0  0  0  0999 V2000
    9.6658    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6658    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7238    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5113    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1444    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3527    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3527    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5651    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5651    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9858    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 12  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (96)
97

>  <Formula> (96)
C27H27N5O3

>  <MolWeight> (96)
469.53498

>  <Cat> (96)
S1167

>  <Name> (96)
CP-724714

>  <Synonyms> (96)
N/A

>  <Target> (96)
EGFR,HER2

>  <Form> (96)
free base

>  <CAS> (96)
537705-08-1

>  <URL> (96)
http://selleckchem.com/products/CP-724714.html

$$$$
TGX-221.cdx
csChFnd80/01132616052D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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PI3K

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free base

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663619-89-4

>  <URL> (97)
http://selleckchem.com/products/TGX-221.html

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>  <Synonyms> (98)
N/A

>  <Target> (98)
EGFR

>  <Form> (98)
free base

>  <CAS> (98)
1214265-56-1

>  <URL> (98)
http://selleckchem.com/products/WZ3146.html

$$$$
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>  <Mol_ID> (99)
100

>  <Formula> (99)
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>  <Cat> (99)
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>  <Name> (99)
CYC116

>  <Synonyms> (99)
N/A

>  <Target> (99)
Aurora Kinase,VEGFR

>  <Form> (99)
free base

>  <CAS> (99)
693228-63-6

>  <URL> (99)
http://selleckchem.com/products/CYC116.html

$$$$
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>  <Mol_ID> (100)
101

>  <Formula> (100)
C21H20N4

>  <MolWeight> (100)
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>  <Cat> (100)
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>  <Name> (100)
Serdemetan (JNJ-26854165)

>  <Synonyms> (100)
N/A

>  <Target> (100)
E3 Ligase ,p53

>  <Form> (100)
free base

>  <CAS> (100)
881202-45-5

>  <URL> (100)
http://selleckchem.com/products/JNJ-26854165.html

$$$$

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>  <Mol_ID> (101)
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>  <Formula> (101)
C25H27ClN6O3

>  <MolWeight> (101)
494.97328

>  <Cat> (101)
S1173

>  <Name> (101)
WZ4002

>  <Synonyms> (101)
N/A

>  <Target> (101)
EGFR

>  <Form> (101)
free base

>  <CAS> (101)
1213269-23-8

>  <URL> (101)
http://selleckchem.com/products/WZ4002.html

$$$$
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csChFnd80/01132616052D

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M  END
>  <Mol_ID> (102)
103

>  <Formula> (102)
C14H15ClN6O

>  <MolWeight> (102)
318.7615

>  <Cat> (102)
S1175

>  <Name> (102)
BIIB021

>  <Synonyms> (102)
CNF2024

>  <Target> (102)
HSP (HSP90)

>  <Form> (102)
free base

>  <CAS> (102)
848695-25-0

>  <URL> (102)
http://selleckchem.com/products/BIIB021.html

$$$$
NPI2358.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (103)
104

>  <Formula> (103)
C19H20N4O2

>  <MolWeight> (103)
336.3877

>  <Cat> (103)
S1176

>  <Name> (103)
Plinabulin (NPI-2358)

>  <Synonyms> (103)
N/A

>  <Target> (103)
Microtubule Associated,VDA

>  <Form> (103)
free base

>  <CAS> (103)
714272-27-2

>  <URL> (103)
http://selleckchem.com/products/NPI-2358.html

$$$$

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>  <Mol_ID> (104)
105

>  <Formula> (104)
C16H13NO3

>  <MolWeight> (104)
267.27932

>  <Cat> (104)
S1177

>  <Name> (104)
PD98059

>  <Synonyms> (104)
N/A

>  <Target> (104)
AhR,MEK

>  <Form> (104)
free base

>  <CAS> (104)
167869-21-8

>  <URL> (104)
http://selleckchem.com/products/PD-98059.html

$$$$
BAY 73-4506.cdx
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>  <Mol_ID> (105)
106

>  <Formula> (105)
C21H15ClF4N4O3

>  <MolWeight> (105)
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>  <Cat> (105)
S1178

>  <Name> (105)
Regorafenib (BAY 73-4506)

>  <Synonyms> (105)
Fluoro-Sorafenib, Resihance, Stivarga,BAY 73-4506

>  <Target> (105)
Autophagy,c-Kit,c-RET,PDGFR,Raf,VEGFR

>  <Form> (105)
free base

>  <CAS> (105)
755037-03-7

>  <URL> (105)
http://selleckchem.com/products/BAY-73-4506.html

$$$$
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M  END
>  <Mol_ID> (106)
107

>  <Formula> (106)
C24H25ClN6OS

>  <MolWeight> (106)
481.0129

>  <Cat> (106)
S1179

>  <Name> (106)
WZ8040

>  <Synonyms> (106)
N/A

>  <Target> (106)
EGFR

>  <Form> (106)
free base

>  <CAS> (106)
1214265-57-2

>  <URL> (106)
http://selleckchem.com/products/WZ8040.html

$$$$
XAV-939.cdx
csChFnd80/01132616052D

 21 23  0  0  0  0  0  0  0  0999 V2000
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  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (107)
108

>  <Formula> (107)
C14H11F3N2OS

>  <MolWeight> (107)
312.3101496

>  <Cat> (107)
S1180

>  <Name> (107)
XAV-939

>  <Synonyms> (107)
NVP-XAV939

>  <Target> (107)
PARP,Wnt/beta-catenin

>  <Form> (107)
free base

>  <CAS> (107)
284028-89-3

>  <URL> (107)
http://selleckchem.com/products/XAV-939.html

$$$$
ENMD-2076.cdx
csChFnd80/01132616052D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  1  6  2  0  0  0  0
  3  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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 25 28  1  0  0  0  0
  5 22  1  0  0  0  0
M  END
>  <Mol_ID> (108)
109

>  <Formula> (108)
C21H25N7

>  <MolWeight> (108)
375.4701

>  <Cat> (108)
S1181

>  <Name> (108)
ENMD-2076

>  <Synonyms> (108)
N/A

>  <Target> (108)
Apoptosis related,Aurora Kinase,CSF-1R,FGFR,FLT3,PDGFR,Src,VEGFR

>  <Form> (108)
Tartaric Acid

>  <CAS> (108)
934353-76-1

>  <URL> (108)
http://selleckchem.com/products/enmd-2076.html

$$$$
Ritonavir.cdx
csChFnd80/01132616052D

 50 53  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (109)
111

>  <Formula> (109)
C37H48N6O5S2

>  <MolWeight> (109)
720.94422

>  <Cat> (109)
S1185

>  <Name> (109)
Ritonavir (ABT-538)

>  <Synonyms> (109)
ABT-538,A 84538, RTV, Norvir, Norvir Softgel

>  <Target> (109)
Apoptosis related,COVID-19,HIV Protease,P450 (e.g. CYP17)

>  <Form> (109)
free base

>  <CAS> (109)
155213-67-5

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

$$$$
BIBR1532.cdx
csChFnd80/01132616052D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (110)
112

>  <Formula> (110)
C21H17NO3

>  <MolWeight> (110)
331.36458

>  <Cat> (110)
S1186

>  <Name> (110)
BIBR 1532

>  <Synonyms> (110)
N/A

>  <Target> (110)
Apoptosis related,Telomerase

>  <Form> (110)
free base

>  <CAS> (110)
321674-73-1

>  <URL> (110)
http://selleckchem.com/products/BIBR1532.html

$$$$
Anastrozole.cdx
csChFnd80/01132616052D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161    5.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    6.7564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3529    7.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9835    7.6778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  8  1  0  0  0  0
 12 13  3  0  0  0  0
 17 18  3  0  0  0  0
M  END
>  <Mol_ID> (111)
113

>  <Formula> (111)
C17H19N5

>  <MolWeight> (111)
293.36626

>  <Cat> (111)
S1188

>  <Name> (111)
Anastrozole (ZD-1033)

>  <Synonyms> (111)
Arimidex,ZD-1033

>  <Target> (111)
Aromatase

>  <Form> (111)
free base

>  <CAS> (111)
120511-73-1

>  <URL> (111)
http://selleckchem.com/products/Anastrozole.html

$$$$
Aprepitant.cdx
csChFnd80/01132616052D

 37 40  0  0  0  0  0  0  0  0999 V2000
   12.1909    5.9819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    4.9415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    4.0201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9971    2.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.7124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
  7 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
  9 14  1  6  0  0  0
 22 23  1  1  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 28 30  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 26 34  1  0  0  0  0
 22 24  1  0  0  0  0
  8 21  1  6  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (112)
114

>  <Formula> (112)
C23H21F7N4O3

>  <MolWeight> (112)
534.4266624

>  <Cat> (112)
S1189

>  <Name> (112)
Aprepitant (MK-0869)

>  <Synonyms> (112)
MK-0869, L-754030, Emend

>  <Target> (112)
CSF-1R,HIV,Interleukins,Neurokinin Receptor,TNF-alpha

>  <Form> (112)
free base

>  <CAS> (112)
170729-80-3

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

$$$$
bicalutamide.cdx
csChFnd80/01132616052D

 29 30  0  0  0  0  0  0  0  0999 V2000
    7.0000    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    7.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4876    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000   10.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    8.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8876    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0876    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2751    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2751    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   10.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   10.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   11.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   12.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   12.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   11.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   11.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   12.7373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.9373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.3373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   13.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   14.9746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 14 17  1  0  0  0  0
  8 11  1  0  0  0  0
  3  8  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 20 24  1  0  0  0  0
 28 29  3  0  0  0  0
 21 28  1  0  0  0  0
  5 18  1  0  0  0  0
M  END
>  <Mol_ID> (113)
115

>  <Formula> (113)
C18H14F4N2O4S

>  <MolWeight> (113)
430.3733728

>  <Cat> (113)
S1190

>  <Name> (113)
Bicalutamide (ICI-176334)

>  <Synonyms> (113)
ICI-176334

>  <Target> (113)
Androgen Receptor,Autophagy

>  <Form> (113)
free base

>  <CAS> (113)
90357-06-5

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

$$$$
Fulvestrant.cdx
csChFnd80/01132616052D

 44 47  0  0  0  0  0  0  0  0999 V2000
    1.2124   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   17.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   18.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   16.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622   17.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746   18.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6061   17.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290   18.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061   20.0326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746   19.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746   21.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   20.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   19.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   18.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373   17.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387   21.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (114)
116

>  <Formula> (114)
C32H47F5O3S

>  <MolWeight> (114)
606.770796

>  <Cat> (114)
S1191

>  <Name> (114)
Fulvestrant (ICI-182780)

>  <Synonyms> (114)
ICI-182780, ZD 9238, ZM 182780

>  <Target> (114)
Apoptosis related,Autophagy,Estrogen/progestogen Receptor

>  <Form> (114)
free base

>  <CAS> (114)
129453-61-8

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

$$$$
Raltitrexed.cdx
csChFnd80/01132616052D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (115)
117

>  <Formula> (115)
C21H22N4O6S

>  <MolWeight> (115)
458.48758

>  <Cat> (115)
S1192

>  <Name> (115)
Raltitrexed

>  <Synonyms> (115)
ZD-1694, ICI-D1694, D1694

>  <Target> (115)
DNA/RNA Synthesis,Thymidylate Synthase

>  <Form> (115)
free base

>  <CAS> (115)
112887-68-0

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

$$$$
S119401 CUDC-101.cdx
csChFnd80/01132616052D

 32 34  0  0  0  0  0  0  0  0999 V2000
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 10  2  1  0  0  0  0
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M  END
>  <Mol_ID> (116)
118

>  <Formula> (116)
C24H26N4O4

>  <MolWeight> (116)
434.48764

>  <Cat> (116)
S1194

>  <Name> (116)
CUDC-101

>  <Synonyms> (116)
N/A

>  <Target> (116)
EGFR,HDAC,HER2

>  <Form> (116)
free base

>  <CAS> (116)
1012054-59-9

>  <URL> (116)
http://selleckchem.com/products/CUDC-101.html

$$$$
Exemestane.cdx
csChFnd80/01132616052D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (117)
119

>  <Formula> (117)
C20H24O2

>  <MolWeight> (117)
296.40336

>  <Cat> (117)
S1196

>  <Name> (117)
Exemestane (FCE 24304)

>  <Synonyms> (117)
Aromasin,FCE24304, PNU155971,EXE

>  <Target> (117)
Aromatase

>  <Form> (117)
free base

>  <CAS> (117)
107868-30-4

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

$$$$
Cladribine.cdx
csChFnd80/01132616052D

 19 21  0  0  0  0  0  0  0  0999 V2000
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    4.6735    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.7109    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0382    1.5690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0281    0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2755    1.2147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0565    2.5974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6737    2.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0430    3.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3906    3.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5186    0.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 14 19  1  1  0  0  0
 12  9  1  6  0  0  0
M  END
>  <Mol_ID> (118)
120

>  <Formula> (118)
C10H12ClN5O3

>  <MolWeight> (118)
285.68698

>  <Cat> (118)
S1199

>  <Name> (118)
Cladribine (RWJ 26251)

>  <Synonyms> (118)
Leustatin,2-CdA,2-Chloro-2¡ä-deoxyadenosine,CldAdo,Jk 6251,NSC 105014,RWJ 26251

>  <Target> (118)
Adenosine Deaminase,DNA/RNA Synthesis

>  <Form> (118)
free base

>  <CAS> (118)
4291-63-8

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

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/01132616052D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2124    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8601    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    2.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9786    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2856    1.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    2.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2966    4.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6036    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6916    4.5047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4726    5.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656    6.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    5.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751    6.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    6.7655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  4  8  1  6  0  0  0
  1  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (119)
121

>  <Formula> (119)
C8H12N4O4

>  <MolWeight> (119)
228.20528

>  <Cat> (119)
S1200

>  <Name> (119)
Decitabine (NSC 127716)

>  <Synonyms> (119)
Deoxycytidine, Dacogen, 5-aza-2'-deoxycytidine, 5-AZA-dC, 5-aza-CdR,NSC 127716

>  <Target> (119)
Apoptosis related,DNA Methyltransferase,Nucleoside Analog/Antimetabolite

>  <Form> (119)
free base

>  <CAS> (119)
2353-33-5

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

$$$$
Dutasteride.cdx
csChFnd80/01132616052D

 41 45  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    7.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    9.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    9.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3326   10.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958   11.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0264   11.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5938   10.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2292    9.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769    9.4111    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915    8.4212    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8668   11.1258    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6973   10.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0496   11.2981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3349   12.2880    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0596    9.5835    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 17 19  1  1  0  0  0
 12 36  1  1  0  0  0
  9 37  1  1  0  0  0
  5 38  1  1  0  0  0
  4 39  1  6  0  0  0
 10 40  1  6  0  0  0
 11 41  1  6  0  0  0
M  END
>  <Mol_ID> (120)
122

>  <Formula> (120)
C27H30F6N2O2

>  <MolWeight> (120)
528.5297192

>  <Cat> (120)
S1202

>  <Name> (120)
Dutasteride

>  <Synonyms> (120)
GI198745, GG-745

>  <Target> (120)
5-alpha Reductase

>  <Form> (120)
free base

>  <CAS> (120)
164656-23-9

>  <URL> (120)
http://selleckchem.com/products/Dutasteride.html

$$$$
AV-951.cdx
csChFnd80/01132616052D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.3854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1830    4.8371    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2781    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6733    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3708    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7632    2.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0543    3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8418    4.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8014    3.6954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3288    4.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    6.0496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    2.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    2.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    3.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    1.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 16 19  1  0  0  0  0
  8 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24  8  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (121)
123

>  <Formula> (121)
C22H19ClN4O5

>  <MolWeight> (121)
454.86306

>  <Cat> (121)
S1207

>  <Name> (121)
Tivozanib (AV-951)

>  <Synonyms> (121)
KRN-951

>  <Target> (121)
c-Kit,PDGFR,VEGFR

>  <Form> (121)
free base

>  <CAS> (121)
475108-18-0

>  <URL> (121)
http://selleckchem.com/products/AV-951.html

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/01132616052D

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    8.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.5494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.6421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    8.6421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.0421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077   10.7421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953   10.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053    9.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   12.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   10.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    7.9445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2775    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 17  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 26 32  1  1  0  0  0
 30 33  1  1  0  0  0
 29 34  1  1  0  0  0
 28 35  1  1  0  0  0
 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  2  0  0  0  0
 22 40  1  1  0  0  0
M  END
>  <Mol_ID> (122)
124

>  <Formula> (122)
C27H30ClNO11

>  <MolWeight> (122)
579.9802

>  <Cat> (122)
S1208

>  <Name> (122)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (122)
NSC 123127, DOX, Doxorubicin hydrochloride, Hydroxydaunorubicin HCl,Adriamycin HCl

>  <Target> (122)
ADC Cytotoxin,AMPK,Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,HIV,Mitophagy,Topoisomerase

>  <Form> (122)
Hydrochloride

>  <CAS> (122)
25316-40-9

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

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/01132616052D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  2  0  0  0  0
  1  9  2  0  0  0  0
M  END
>  <Mol_ID> (123)
125

>  <Formula> (123)
C4H3FN2O2

>  <MolWeight> (123)
130.0772232

>  <Cat> (123)
S1209

>  <Name> (123)
Fluorouracil (5-Fluorouracil, 5-FU)

>  <Synonyms> (123)
NSC 19893,5-Fluorouracil, 5-FU

>  <Target> (123)
Apoptosis related,DNA/RNA Synthesis,HIV,Nucleoside Analog/Antimetabolite,Thymidylate Synthase

>  <Form> (123)
free base

>  <CAS> (123)
51-21-8

>  <URL> (123)
http://selleckchem.com/products/Adrucil(Fluorouracil).html

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/01132616052D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746    4.2122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    4.9122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9994    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2119    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621    6.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    2.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6367    4.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9994    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 14 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  2  0  0  0  0
 24 29  1  6  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (124)
126

>  <Formula> (124)
C20H22N8O5

>  <MolWeight> (124)
454.43928

>  <Cat> (124)
S1210

>  <Name> (124)
Methotrexate (CL-14377)

>  <Synonyms> (124)
NCI-C04671, Amethopterin, CL14377, WR19039, abitrexate

>  <Target> (124)
ADC Cytotoxin,DHFR

>  <Form> (124)
free base

>  <CAS> (124)
59-05-2

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

$$$$
Bendamustine Hydrochloride.cdx
csChFnd80/01132616052D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    3.7659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    6.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8449    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5449    6.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9449    6.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6449    7.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0449    7.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9449    8.5397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0518    7.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6006    0.9058    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <Mol_ID> (125)
127

>  <Formula> (125)
C16H22Cl3N3O2

>  <MolWeight> (125)
394.72378

>  <Cat> (125)
S1212

>  <Name> (125)
Bendamustine (SDX105) HCl

>  <Synonyms> (125)
Cytostasane HCl

>  <Target> (125)
DNA/RNA Synthesis

>  <Form> (125)
Hydrochloride

>  <CAS> (125)
3543-75-7

>  <URL> (125)
http://selleckchem.com/products/Bendamustine-Hydrochloride.html

$$$$
Arranon (Nelarabine).cdx
csChFnd80/01132616052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4598    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9251    4.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634    5.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    4.1457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8640    2.8667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2563    3.0131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5474    4.3825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3349    5.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8263    4.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1640    1.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1931    1.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8996    6.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 13  7  1  6  0  0  0
 16 18  1  6  0  0  0
 14 19  1  6  0  0  0
 15 20  1  1  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (126)
128

>  <Formula> (126)
C11H15N5O5

>  <MolWeight> (126)
297.2673

>  <Cat> (126)
S1213

>  <Name> (126)
Nelarabine

>  <Synonyms> (126)
506U78,Arranon

>  <Target> (126)
DNA/RNA Synthesis

>  <Form> (126)
free base

>  <CAS> (126)
121032-29-9

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

$$$$
Clofarabine.cdx
csChFnd80/01132616052D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6540    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5728    2.4595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3957    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7272    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7272    3.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    2.4595    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1304    1.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 12  7  1  6  0  0  0
 13 17  1  6  0  0  0
 15 18  1  6  0  0  0
 14 19  1  1  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (127)
129

>  <Formula> (127)
C10H11ClFN5O3

>  <MolWeight> (127)
303.6774432

>  <Cat> (127)
S1218

>  <Name> (127)
Clofarabine

>  <Synonyms> (127)
Clolar

>  <Target> (127)
Apoptosis related,Autophagy,DNA/RNA Synthesis,RNR

>  <Form> (127)
free base

>  <CAS> (127)
123318-82-1

>  <URL> (127)
http://selleckchem.com/products/Clofarabine.html

$$$$
OSI-930.cdx
csChFnd80/01132616052D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9782    7.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    8.4422    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    8.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129    7.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    6.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3418    7.6132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5951    5.3150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6687    7.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9597    5.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2912    5.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3316    6.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0405    7.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7091    8.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6585    5.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6953    6.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0221    6.3881    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4052    8.1839    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7321    7.7527    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (128)
130

>  <Formula> (128)
C22H16F3N3O2S

>  <MolWeight> (128)
443.4415496

>  <Cat> (128)
S1220

>  <Name> (128)
OSI-930

>  <Synonyms> (128)
N/A

>  <Target> (128)
c-Kit,CSF-1R,VEGFR

>  <Form> (128)
free base

>  <CAS> (128)
728033-96-3

>  <URL> (128)
http://selleckchem.com/products/OSI-930.html

$$$$
Dexrazoxane Hydrochloride.cdx
csChFnd80/01132616052D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2469    1.0271    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 10 17  1  6  0  0  0
 15 18  2  0  0  0  0
 13 19  2  0  0  0  0
M  END
>  <Mol_ID> (129)
131

>  <Formula> (129)
C11H17ClN4O4

>  <MolWeight> (129)
304.73008

>  <Cat> (129)
S1222

>  <Name> (129)
Dexrazoxane HCl (ICRF-187)

>  <Synonyms> (129)
ADR-529,Totect, ICRF-187, Zinecard, Cardioxane

>  <Target> (129)
Topoisomerase

>  <Form> (129)
Hydrochloride

>  <CAS> (129)
149003-01-0

>  <URL> (129)
http://selleckchem.com/products/Dexrazoxane-Hydrochloride.html

$$$$
Ellence (Epirubicin Hydrochloride).cdx
csChFnd80/01132616052D

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    8.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    6.5110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9077    3.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8393    8.2685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8293    7.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1816    7.6409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5439    8.9932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5540    9.9831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2017    9.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8494    9.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9151   11.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8915    9.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1681    6.6544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 17  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 22 29  1  1  0  0  0
 24 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 31 37  1  1  0  0  0
 35 38  1  1  0  0  0
 34 39  1  6  0  0  0
 33 40  1  1  0  0  0
M  END
>  <Mol_ID> (130)
132

>  <Formula> (130)
C27H30ClNO11

>  <MolWeight> (130)
579.9802

>  <Cat> (130)
S1223

>  <Name> (130)
Epirubicin (IMI 28) HCl

>  <Synonyms> (130)
Ellence, Pharmorubicin, Epirubicin Ebewe,IMI 28, NSC?256942, 4'-epidoxorubicin,Epirubicin hydrochloride

>  <Target> (130)
Apoptosis related,Topoisomerase

>  <Form> (130)
Hydrochloride

>  <CAS> (130)
56390-09-1

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

$$$$
Etoposide.cdx
csChFnd80/01132616052D

 47 53  0  0  0  0  0  0  0  0999 V2000
    6.0538    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    6.2878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2662    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6911    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    5.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2350    8.1205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   12.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   13.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   12.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079    4.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13  9  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16  2  1  0  0  0  0
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 19 20  2  0  0  0  0
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 21 28  1  0  0  0  0
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  2 30  1  6  0  0  0
  3 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 32 38  1  6  0  0  0
 37 39  1  6  0  0  0
 36 40  1  1  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
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 44 35  1  0  0  0  0
 34 45  1  6  0  0  0
 35 46  1  1  0  0  0
 43 47  1  6  0  0  0
M  END
>  <Mol_ID> (131)
133

>  <Formula> (131)
C29H32O13

>  <MolWeight> (131)
588.55658

>  <Cat> (131)
S1225

>  <Name> (131)
Etoposide?(VP-16)

>  <Synonyms> (131)
VP-16213,Vepesid,VP-16

>  <Target> (131)
Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,Mitophagy,Topoisomerase

>  <Form> (131)
free base

>  <CAS> (131)
33419-42-0

>  <URL> (131)
http://selleckchem.com/products/Etopophos.html

$$$$
KU-0063794.cdx
csChFnd80/01132616052D

 34 38  0  0  0  0  0  0  0  0999 V2000
    4.8413    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1117    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 16 11  1  0  0  0  0
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 15 18  1  6  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
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 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (132)
134

>  <Formula> (132)
C25H31N5O4

>  <MolWeight> (132)
465.54474

>  <Cat> (132)
S1226

>  <Name> (132)
KU-0063794

>  <Synonyms> (132)
N/A

>  <Target> (132)
mTOR

>  <Form> (132)
free base

>  <CAS> (132)
938440-64-3

>  <URL> (132)
http://selleckchem.com/products/KU-0063794.html

$$$$
Evista (Raloxifene Hydrochloride).cdx
csChFnd80/01132616052D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.3951    3.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    2.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    5.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    5.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5645    4.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7109    5.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4319    6.0693    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9191    6.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6013    3.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9489    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2912    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6535    4.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6636    5.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3113    4.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    5.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3440    6.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9594    1.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9494    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3017    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6640    2.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6741    3.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2403    1.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 11 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 11  1  0  0  0  0
 21 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 12 34  2  0  0  0  0
M  END
>  <Mol_ID> (133)
135

>  <Formula> (133)
C28H28ClNO4S

>  <MolWeight> (133)
510.04422

>  <Cat> (133)
S1227

>  <Name> (133)
Raloxifene HCl

>  <Synonyms> (133)
LY156758 (Keoxifene) HCl

>  <Target> (133)
Estrogen/progestogen Receptor

>  <Form> (133)
Hydrochloride

>  <CAS> (133)
82640-04-8

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

$$$$
Fludara (Fludarabine Phosphate).cdx
csChFnd80/01132616052D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    4.1457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.0089    3.0131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3000    4.3825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0875    5.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5789    4.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9165    1.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9905    4.6985    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.5599    3.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4211    5.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 12  7  1  6  0  0  0
 15 17  1  6  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 14 24  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (134)
136

>  <Formula> (134)
C10H13FN5O7P

>  <MolWeight> (134)
365.2116842

>  <Cat> (134)
S1229

>  <Name> (134)
Fludarabine Phosphate

>  <Synonyms> (134)
F-ara-A (NSC 312887) Phosphate

>  <Target> (134)
DNA/RNA Synthesis

>  <Form> (134)
Phosphate

>  <CAS> (134)
75607-67-9

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

$$$$
Topotecan.cdx
csChFnd80/01132616052D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    4.8401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1741    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4247    7.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3130    2.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    3.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804    0.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13  9  1  0  0  0  0
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M  END
>  <Mol_ID> (135)
137

>  <Formula> (135)
C23H24ClN3O5

>  <MolWeight> (135)
457.90676

>  <Cat> (135)
S1231

>  <Name> (135)
Topotecan (NSC609699) HCl

>  <Synonyms> (135)
Nogitecan HCl, SKFS 104864A,Hycamtin, NSC 609699

>  <Target> (135)
Apoptosis related,Autophagy,Topoisomerase

>  <Form> (135)
Hydrochloride

>  <CAS> (135)
119413-54-6

>  <URL> (135)
http://selleckchem.com/products/Topotecan-Hydrochloride.html

$$$$
2-Methoxyestradiol.cdx
csChFnd80/01132616052D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
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 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
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 17 24  1  1  0  0  0
 11 25  1  6  0  0  0
M  END
>  <Mol_ID> (136)
138

>  <Formula> (136)
C19H26O3

>  <MolWeight> (136)
302.40794

>  <Cat> (136)
S1233

>  <Name> (136)
2-Methoxyestradiol (2-MeOE2)

>  <Synonyms> (136)
NSC 659853, 2-ME2

>  <Target> (136)
Apoptosis related,Autophagy,HIF,Microtubule Associated

>  <Form> (136)
free base

>  <CAS> (136)
362-07-2

>  <URL> (136)
http://selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
Letrozole.cdx
csChFnd80/01132616052D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    2.2115    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4240    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6322    7.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  3 10  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16  9  1  0  0  0  0
 14 17  1  0  0  0  0
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 22  8  1  0  0  0  0
 10 11  3  0  0  0  0
 17 18  3  0  0  0  0
M  END
>  <Mol_ID> (137)
139

>  <Formula> (137)
C17H11N5

>  <MolWeight> (137)
285.30274

>  <Cat> (137)
S1235

>  <Name> (137)
Letrozole (CGS 20267)

>  <Synonyms> (137)
CGS 20267,Femara, Piroxicam

>  <Target> (137)
Aromatase,Autophagy

>  <Form> (137)
free base

>  <CAS> (137)
112809-51-5

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

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/01132616052D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    0.7467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (138)
140

>  <Formula> (138)
C6H6N6O2

>  <MolWeight> (138)
194.15084

>  <Cat> (138)
S1237

>  <Name> (138)
Temozolomide (CCRG 81045)

>  <Synonyms> (138)
NSC 362856,TMZ,CCRG 81045,Methazolastone,Temodar,Temodal

>  <Target> (138)
Apoptosis related,Autophagy,DNA/RNA Synthesis

>  <Form> (138)
free base

>  <CAS> (138)
85622-93-1

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

$$$$
Agomelatine.cdx
csChFnd80/01132616052D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10 11  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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  7 16  2  0  0  0  0
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 17 18  1  0  0  0  0
 14 17  1  0  0  0  0
  6  7  1  0  0  0  0
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M  END
>  <Mol_ID> (139)
141

>  <Formula> (139)
C15H17NO2

>  <MolWeight> (139)
243.30098

>  <Cat> (139)
S1243

>  <Name> (139)
Agomelatine (S20098)

>  <Synonyms> (139)
Valdoxan, Melitor, Thymanax,S20098

>  <Target> (139)
5-HT Receptor

>  <Form> (139)
free base

>  <CAS> (139)
138112-76-2

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

$$$$
MP-470.cdx
csChFnd80/01132616052D

 32 37  0  0  0  0  0  0  0  0999 V2000
    0.4326   11.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8020   11.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    8.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1388   10.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408    8.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8776    9.8866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450   11.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756   11.5092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8678    5.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1740    5.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2676    3.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  4  7  1  0  0  0  0
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  9  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13  9  1  0  0  0  0
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 31 32  1  0  0  0  0
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M  END
>  <Mol_ID> (140)
142

>  <Formula> (140)
C23H21N5O3S

>  <MolWeight> (140)
447.50954

>  <Cat> (140)
S1244

>  <Name> (140)
Amuvatinib (MP-470)

>  <Synonyms> (140)
HPK 56

>  <Target> (140)
Apoptosis related,c-Kit,c-Met,c-RET,FLT3,PDGFR,RAD51

>  <Form> (140)
free base

>  <CAS> (140)
850879-09-3

>  <URL> (140)
http://selleckchem.com/products/MP-470.html

$$$$
leflunomide.cdx
csChFnd80/01132616052D

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 18 13  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (141)
143

>  <Formula> (141)
C12H9F3N2O2

>  <MolWeight> (141)
270.2072696

>  <Cat> (141)
S1247

>  <Name> (141)
Leflunomide (HWA486)

>  <Synonyms> (141)
HWA486, RS-34821, SU101, Arava

>  <Target> (141)
AhR,Dehydrogenase

>  <Form> (141)
free base

>  <CAS> (141)
75706-12-6

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

$$$$
JNJ-7706621.cdx
csChFnd80/01132616052D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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 11 12  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 14 17  1  0  0  0  0
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M  END
>  <Mol_ID> (142)
144

>  <Formula> (142)
C15H12F2N6O3S

>  <MolWeight> (142)
394.3559864

>  <Cat> (142)
S1249

>  <Name> (142)
JNJ-7706621

>  <Synonyms> (142)
N/A

>  <Target> (142)
Aurora Kinase,CDK

>  <Form> (142)
free base

>  <CAS> (142)
443797-96-4

>  <URL> (142)
http://selleckchem.com/products/JNJ-7706621.html

$$$$
MDV3100.cdx
csChFnd80/01132616052D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    4.1903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0180    3.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
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 10 12  1  0  0  0  0
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 16  7  1  0  0  0  0
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 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  3  0  0  0  0
M  END
>  <Mol_ID> (143)
145

>  <Formula> (143)
C21H16F4N4O2S

>  <MolWeight> (143)
464.4359528

>  <Cat> (143)
S1250

>  <Name> (143)
Enzalutamide (MDV3100)

>  <Synonyms> (143)
MDV3100

>  <Target> (143)
Androgen Receptor,Autophagy

>  <Form> (143)
free base

>  <CAS> (143)
915087-33-1

>  <URL> (143)
http://selleckchem.com/products/MDV3100.html

$$$$
Dienogest.cdx
csChFnd80/01132616052D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.6061    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
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 12 20  1  1  0  0  0
 22 23  3  0  0  0  0
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 12 21  1  6  0  0  0
  8 24  1  1  0  0  0
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M  END
>  <Mol_ID> (144)
146

>  <Formula> (144)
C20H25NO2

>  <MolWeight> (144)
311.418

>  <Cat> (144)
S1251

>  <Name> (144)
Dienogest

>  <Synonyms> (144)
STS 557

>  <Target> (144)
Estrogen/progestogen Receptor

>  <Form> (144)
free base

>  <CAS> (144)
65928-58-7

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

$$$$
nepafenac.cdx
csChFnd80/01132616052D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5 10  2  0  0  0  0
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 11 18  2  0  0  0  0
  7 11  1  0  0  0  0
  6 19  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (145)
147

>  <Formula> (145)
C15H14N2O2

>  <MolWeight> (145)
254.28386

>  <Cat> (145)
S1255

>  <Name> (145)
Nepafenac

>  <Synonyms> (145)
AHR 9434, AL 6515

>  <Target> (145)
COX

>  <Form> (145)
free base

>  <CAS> (145)
78281-72-8

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

$$$$
Posaconazole.cdx
csChFnd80/01132616052D

 51 57  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
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 30 33  1  0  0  0  0
 32 34  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 35  1  0  0  0  0
  1 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 43 44  2  0  0  0  0
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 41 45  2  0  0  0  0
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 49 50  1  0  0  0  0
 47 51  1  1  0  0  0
M  END
>  <Mol_ID> (146)
148

>  <Formula> (146)
C37H42F2N8O4

>  <MolWeight> (146)
700.7773864

>  <Cat> (146)
S1257

>  <Name> (146)
Posaconazole (SCH 56592)

>  <Synonyms> (146)
SCH 56592,POS,Noxafil

>  <Target> (146)
P450 (e.g. CYP17)

>  <Form> (146)
free base

>  <CAS> (146)
171228-49-2

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

$$$$
Ramelteon.cdx
csChFnd80/01132616052D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.0404    4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    2.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    1.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    4.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7968    2.1971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6197    3.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7968    4.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12  3  1  0  0  0  0
  7 13  1  1  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (147)
150

>  <Formula> (147)
C16H21NO2

>  <MolWeight> (147)
259.34344

>  <Cat> (147)
S1259

>  <Name> (147)
Ramelteon

>  <Synonyms> (147)
TAK-375

>  <Target> (147)
MT Receptor

>  <Form> (147)
free base

>  <CAS> (147)
196597-26-9

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

$$$$
Cinacalcet Hydrochloride.cdx
csChFnd80/01132616052D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 18 19  1  0  0  0  0
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  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (148)
152

>  <Formula> (148)
C22H23ClF3N

>  <MolWeight> (148)
393.8729296

>  <Cat> (148)
S1260

>  <Name> (148)
Cinacalcet (AMG-073) HCl

>  <Synonyms> (148)
Mimpara, Sensipar,AMG-073

>  <Target> (148)
CaSR

>  <Form> (148)
Hydrochloride

>  <CAS> (148)
364782-34-3

>  <URL> (148)
http://selleckchem.com/products/Cinacalcet-hydrochloride.html

$$$$
Celecoxib.cdx
csChFnd80/01132616052D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    2.1917    4.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (149)
153

>  <Formula> (149)
C17H14F3N3O2S

>  <MolWeight> (149)
381.3721696

>  <Cat> (149)
S1261

>  <Name> (149)
Celecoxib?(SC 58635)

>  <Synonyms> (149)
Celebrex, Celebra,SC 58635

>  <Target> (149)
COX

>  <Form> (149)
free base

>  <CAS> (149)
169590-42-5

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

$$$$
BMS-708163.cdx
csChFnd80/01132616052D

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    6.2371    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4496    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6578    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (150)
154

>  <Formula> (150)
C20H17ClF4N4O4S

>  <MolWeight> (150)
520.8849928

>  <Cat> (150)
S1262

>  <Name> (150)
Avagacestat (BMS-708163)

>  <Synonyms> (150)
N/A

>  <Target> (150)
Beta Amyloid,Notch,Secretase

>  <Form> (150)
free base

>  <CAS> (150)
1146699-66-2

>  <URL> (150)
http://selleckchem.com/products/BMS-708163.html

$$$$
PD173074.cdx
csChFnd80/01132616052D

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    8.4828    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (151)
155

>  <Formula> (151)
C28H41N7O3

>  <MolWeight> (151)
523.67024

>  <Cat> (151)
S1264

>  <Name> (151)
PD173074

>  <Synonyms> (151)
N/A

>  <Target> (151)
Apoptosis related,FGFR,VEGFR

>  <Form> (151)
free base

>  <CAS> (151)
219580-11-7

>  <URL> (151)
http://selleckchem.com/products/PD-173074.html

$$$$
WYE-354.cdx
csChFnd80/01132616052D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (152)
156

>  <Formula> (152)
C24H29N7O5

>  <MolWeight> (152)
495.53096

>  <Cat> (152)
S1266

>  <Name> (152)
WYE-354

>  <Synonyms> (152)
N/A

>  <Target> (152)
mTOR

>  <Form> (152)
free base

>  <CAS> (152)
1062169-56-5

>  <URL> (152)
http://selleckchem.com/products/WYE-354.html

$$$$
PLX-4032.cdx
csChFnd80/01132616052D

 33 36  0  0  0  0  0  0  0  0999 V2000
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    9.4206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0332    2.3634    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1 10  1  0  0  0  0
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  9 17  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 24 33  1  0  0  0  0
M  END
>  <Mol_ID> (153)
157

>  <Formula> (153)
C23H18ClF2N3O3S

>  <MolWeight> (153)
489.9221264

>  <Cat> (153)
S1267

>  <Name> (153)
Vemurafenib (PLX4032)

>  <Synonyms> (153)
RG7204, RO5185426,PLX4032

>  <Target> (153)
Autophagy,Raf

>  <Form> (153)
free base

>  <CAS> (153)
918504-65-1

>  <URL> (153)
http://selleckchem.com/products/PLX-4032.html

$$$$
Adapalene.cdx
csChFnd80/01132616052D

 31 36  0  0  0  0  0  0  0  0999 V2000
    4.6230    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0479    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2561    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4686    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2561    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8935    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1059    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2024    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024    5.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 16 10  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 29  1  0  0  0  0
M  END
>  <Mol_ID> (154)
158

>  <Formula> (154)
C28H28O3

>  <MolWeight> (154)
412.52012

>  <Cat> (154)
S1276

>  <Name> (154)
Adapalene

>  <Synonyms> (154)
CD-271

>  <Target> (154)
Retinoid Receptor

>  <Form> (154)
free base

>  <CAS> (154)
106685-40-9

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

$$$$
Altretamine.cdx
csChFnd80/01132616052D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (155)
159

>  <Formula> (155)
C9H18N6

>  <MolWeight> (155)
210.27942

>  <Cat> (155)
S1278

>  <Name> (155)
Altretamine

>  <Synonyms> (155)
Hexamethylmelamine, NSC13875, ENT50852

>  <Target> (155)
DNA alkylator

>  <Form> (155)
free base

>  <CAS> (155)
645-05-6

>  <URL> (155)
http://selleckchem.com/products/Altretamine.html

$$$$
Amisulpride.cdx
csChFnd80/01132616052D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.5510    2.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386    3.3296    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    0.9335    2.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928    4.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3214    5.5371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5339    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1728    3.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 17 11  1  0  0  0  0
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 18 19  1  0  0  0  0
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M  END
>  <Mol_ID> (156)
160

>  <Formula> (156)
C17H27N3O4S

>  <MolWeight> (156)
369.47898

>  <Cat> (156)
S1280

>  <Name> (156)
Amisulpride

>  <Synonyms> (156)
DAN-2163

>  <Target> (156)
Dopamine Receptor

>  <Form> (156)
free base

>  <CAS> (156)
71675-85-9

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

$$$$
Aniracetam.cdx
csChFnd80/01132616052D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3341    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241    0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    1.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0387    2.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488    3.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965    3.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    3.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3728    2.0184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  1  9  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  8  1  0  0  0  0
 12 16  2  0  0  0  0
M  END
>  <Mol_ID> (157)
161

>  <Formula> (157)
C12H13NO3

>  <MolWeight> (157)
219.23652

>  <Cat> (157)
S1281

>  <Name> (157)
Aniracetam

>  <Synonyms> (157)
RO 13-5057

>  <Target> (157)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (157)
free base

>  <CAS> (157)
72432-10-1

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

$$$$
Asenapine maleate.cdx
csChFnd80/01132616052D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.7046    8.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    6.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736    5.8046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (158)
162

>  <Formula> (158)
C21H20ClNO5

>  <MolWeight> (158)
401.8402

>  <Cat> (158)
S1283

>  <Name> (158)
Asenapine maleate

>  <Synonyms> (158)
Org 5222

>  <Target> (158)
5-HT Receptor,Adrenergic Receptor

>  <Form> (158)
Maleate

>  <CAS> (158)
85650-56-2

>  <URL> (158)
http://selleckchem.com/products/Asenapine.html

$$$$
Benazepril hydrochloride.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (159)
163

>  <Formula> (159)
C24H29ClN2O5

>  <MolWeight> (159)
460.95046

>  <Cat> (159)
S1284

>  <Name> (159)
Benazepril HCl

>  <Synonyms> (159)
CGS 14824A HCl

>  <Target> (159)
RAAS

>  <Form> (159)
Hydrochloride

>  <CAS> (159)
86541-74-4

>  <URL> (159)
http://selleckchem.com/products/Benazepril-hydrochloride.html

$$$$
Bumetanide.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (160)
165

>  <Formula> (160)
C17H20N2O5S

>  <MolWeight> (160)
364.4161

>  <Cat> (160)
S1287

>  <Name> (160)
Bumetanide

>  <Synonyms> (160)
N/A

>  <Target> (160)
NKCC

>  <Form> (160)
free base

>  <CAS> (160)
28395-03-1

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

$$$$
Carmofur.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (161)
166

>  <Formula> (161)
C11H16FN3O3

>  <MolWeight> (161)
257.2614432

>  <Cat> (161)
S1289

>  <Name> (161)
Carmofur

>  <Synonyms> (161)
HCFU

>  <Target> (161)
COVID-19,DNA/RNA Synthesis

>  <Form> (161)
free base

>  <CAS> (161)
61422-45-5

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

$$$$
Celastrol.cdx
csChFnd80/01132616052D

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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  1 23  2  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
 10 26  1  1  0  0  0
 11 27  1  1  0  0  0
 18 28  1  1  0  0  0
 17 29  1  1  0  0  0
 21 30  1  1  0  0  0
 21 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 12 34  1  6  0  0  0
M  END
>  <Mol_ID> (162)
167

>  <Formula> (162)
C29H38O4

>  <MolWeight> (162)
450.60962

>  <Cat> (162)
S1290

>  <Name> (162)
Celastrol (NSC 70931)

>  <Synonyms> (162)
Tripterine

>  <Target> (162)
Apoptosis related,Autophagy,Mitophagy,Proteasome

>  <Form> (162)
free base

>  <CAS> (162)
34157-83-0

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

$$$$
CETIRIZINE DI HCL.cdx
csChFnd80/01132616052D

 29 29  0  0  0  0  0  0  0  0999 V2000
    9.6727    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6727    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8851    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0976    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0976    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8851    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8851    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6769    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0934    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6769    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4645    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2520    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2520    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4645    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0438    6.9903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3058    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5182    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5182    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3058    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0934    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7265    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9347    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1429    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3511    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5594    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7676    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5594    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6117    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2118    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  9  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (163)
168

>  <Formula> (163)
C21H27Cl3N2O3

>  <MolWeight> (163)
461.80968

>  <Cat> (163)
S1291

>  <Name> (163)
Cetirizine DiHCl

>  <Synonyms> (163)
Zyrtec, Reactine,UCB P071

>  <Target> (163)
Histamine Receptor

>  <Form> (163)
Dihydrochloride

>  <CAS> (163)
83881-52-1

>  <URL> (163)
http://selleckchem.com/products/Cetirizine-Dihydrochloride.html

$$$$
DIETHYLSTILBESTROL (diethylstilbestrol).cdx
csChFnd80/01132616052D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 12  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (164)
170

>  <Formula> (164)
C18H20O2

>  <MolWeight> (164)
268.3502

>  <Cat> (164)
S1859

>  <Name> (164)
Diethylstilbestrol

>  <Synonyms> (164)
Stilbestrol

>  <Target> (164)
Estrogen/progestogen Receptor

>  <Form> (164)
free base

>  <CAS> (164)
56-53-1

>  <URL> (164)
http://selleckchem.com/products/Diethylstilbestrol(Stilbestrol).html

$$$$
Dapoxetine hydrochloride.cdx
csChFnd80/01132616052D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.8287    3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    5.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.1760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    7.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    9.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    8.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0364    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
M  END
>  <Mol_ID> (165)
173

>  <Formula> (165)
C21H24ClNO

>  <MolWeight> (165)
341.87436

>  <Cat> (165)
S1869

>  <Name> (165)
Dapoxetine HCl

>  <Synonyms> (165)
LY-210448

>  <Target> (165)
5-HT Receptor,Serotonin Transporter

>  <Form> (165)
Hydrochloride

>  <CAS> (165)
129938-20-1

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

$$$$
Anagrelide hydrochloride.cdx
csChFnd80/01132616052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    1.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    4.2535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7233    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.3257    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6075    3.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3638    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  2  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
 12 16  2  0  0  0  0
M  END
>  <Mol_ID> (166)
174

>  <Formula> (166)
C10H8Cl3N3O

>  <MolWeight> (166)
292.54902

>  <Cat> (166)
S3172

>  <Name> (166)
Anagrelide HCl

>  <Synonyms> (166)
BL-4162A,BMY 26538-01

>  <Target> (166)
PDE

>  <Form> (166)
Hydrochloride

>  <CAS> (166)
58579-51-4

>  <URL> (166)
http://selleckchem.com/products/anagrelide-hydrochloride.html

$$$$
Antipyrine.cdx
csChFnd80/01132616052D

 14 15  0  0  0  0  0  0  0  0999 V2000
    5.1449    1.3981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    2.2791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5586    3.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9567    3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3190    2.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    4.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    1.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    2.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6260    1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
  2  7  1  0  0  0  0
  5 13  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
>  <Mol_ID> (167)
175

>  <Formula> (167)
C11H12N2O

>  <MolWeight> (167)
188.22578

>  <Cat> (167)
S3173

>  <Name> (167)
Antipyrine

>  <Synonyms> (167)
Phenazone,Phenazon

>  <Target> (167)
COX

>  <Form> (167)
free base

>  <CAS> (167)
60-80-0

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

$$$$
Deflazacort.cdx
csChFnd80/01132616052D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (168)
177

>  <Formula> (168)
C25H31NO6

>  <MolWeight> (168)
441.51674

>  <Cat> (168)
S1888

>  <Name> (168)
Deflazacort

>  <Synonyms> (168)
MDL 458

>  <Target> (168)
Glucocorticoid Receptor

>  <Form> (168)
free base

>  <CAS> (168)
14484-47-0

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

$$$$
Nizatidine.cdx
csChFnd80/01132616052D

 21 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (169)
178

>  <Formula> (169)
C12H21N5O2S2

>  <MolWeight> (169)
331.45744

>  <Cat> (169)
S1890

>  <Name> (169)
Nizatidine

>  <Synonyms> (169)
N/A

>  <Target> (169)
Histamine Receptor

>  <Form> (169)
free base

>  <CAS> (169)
76963-41-2

>  <URL> (169)
http://selleckchem.com/products/Nizatidine(Axid).html

$$$$
VALSARTAN (valsartan).cdx
csChFnd80/01132616052D

 33 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (170)
181

>  <Formula> (170)
C24H29N5O3

>  <MolWeight> (170)
435.51876

>  <Cat> (170)
S1894

>  <Name> (170)
Valsartan (CGP-48933)

>  <Synonyms> (170)
CGP-48933

>  <Target> (170)
Angiotensin Receptor

>  <Form> (170)
free base

>  <CAS> (170)
137862-53-4

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

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (171)
182

>  <Formula> (171)
C24H40N8O4

>  <MolWeight> (171)
504.6256

>  <Cat> (171)
S1895

>  <Name> (171)
Dipyridamole (NSC 515776)

>  <Synonyms> (171)
Persantine,NSC-515776

>  <Target> (171)
PDE

>  <Form> (171)
free base

>  <CAS> (171)
58-32-2

>  <URL> (171)
http://selleckchem.com/products/Dipyridamole(Permole,-Persantine).html

$$$$
Hydroxyurea.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (172)
183

>  <Formula> (172)
CH4N2O2

>  <MolWeight> (172)
76.05466

>  <Cat> (172)
S1896

>  <Name> (172)
Hydroxyurea (NSC-32065)

>  <Synonyms> (172)
NCI-C04831, Hydroxycarbamide,NSC-32065

>  <Target> (172)
Apoptosis related,Autophagy,DNA/RNA Synthesis,HIV

>  <Form> (172)
free base

>  <CAS> (172)
127-07-1

>  <URL> (172)
http://selleckchem.com/products/Hydroxyurea(Cytodrox).html

$$$$
Nicotinamide.cdx
csChFnd80/01132616052D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (173)
186

>  <Formula> (173)
C6H6N2O

>  <MolWeight> (173)
122.12464

>  <Cat> (173)
S1899

>  <Name> (173)
Nicotinamide (NSC 13128)

>  <Synonyms> (173)
Niacinamide, Vitamin PP, Nicotinic acid amide, Vitamin B3, NSC 27452,NSC 13128

>  <Target> (173)
Sirtuin

>  <Form> (173)
free base

>  <CAS> (173)
98-92-0

>  <URL> (173)
http://selleckchem.com/products/Nicotinamide(Niacinamide).html

$$$$
ARTHROTEC (diclofenac sodium).cdx
csChFnd80/01132616052D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0125    3.3493    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (174)
188

>  <Formula> (174)
C14H10Cl2NNaO2

>  <MolWeight> (174)
318.13047

>  <Cat> (174)
S1903

>  <Name> (174)
Diclofenac Sodium

>  <Synonyms> (174)
GP 45840

>  <Target> (174)
COX

>  <Form> (174)
Sodium Salt

>  <CAS> (174)
15307-79-6

>  <URL> (174)
http://selleckchem.com/products/Diclofenac-sodium.html

$$$$
FLAGYL (metronidazole).cdx
csChFnd80/01132616052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    5.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    5.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190    3.5017    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2090    2.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    4.4353    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1072    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (175)
189

>  <Formula> (175)
C6H9N3O3

>  <MolWeight> (175)
171.15396

>  <Cat> (175)
S1907

>  <Name> (175)
Metronidazole

>  <Synonyms> (175)
N/A

>  <Target> (175)
Antineoplastic and Immunosuppressive Antibiotics,DNA/RNA Synthesis

>  <Form> (175)
free base

>  <CAS> (175)
443-48-1

>  <URL> (175)
http://selleckchem.com/products/Metronidazole(Flagyl).html

$$$$
Flutamide .cdx
csChFnd80/01132616052D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2049    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.5049    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (176)
190

>  <Formula> (176)
C11H11F3N2O3

>  <MolWeight> (176)
276.2118496

>  <Cat> (176)
S1908

>  <Name> (176)
Flutamide

>  <Synonyms> (176)
SCH-13521

>  <Target> (176)
Androgen Receptor

>  <Form> (176)
free base

>  <CAS> (176)
13311-84-7

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

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/01132616052D

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    5.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467    7.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    8.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    7.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3238    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1487    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5651    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7733    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9816    5.1330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.1940    5.8330    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.7733    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 24 28  1  1  0  0  0
 26 29  1  0  0  0  0
 26 31  2  0  0  0  0
M  END
>  <Mol_ID> (177)
191

>  <Formula> (177)
C24H25FNNaO4

>  <MolWeight> (177)
433.4477732

>  <Cat> (177)
S1909

>  <Name> (177)
Fluvastatin (XU-62-320) Sodium

>  <Synonyms> (177)
Vastin,XU-62-320

>  <Target> (177)
HMG-CoA Reductase

>  <Form> (177)
Sodium

>  <CAS> (177)
93957-55-2

>  <URL> (177)
http://selleckchem.com/products/Fluvastatin-Sodium(Lescol).html

$$$$
GANTANOL (sulfamethoxazole).cdx
csChFnd80/01132616052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    4.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041    4.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (178)
192

>  <Formula> (178)
C10H11N3O3S

>  <MolWeight> (178)
253.27764

>  <Cat> (178)
S1915

>  <Name> (178)
Sulfamethoxazole

>  <Synonyms> (178)
Ro 4-2130

>  <Target> (178)
Antibiotics,Bacterial

>  <Form> (178)
free base

>  <CAS> (178)
723-46-6

>  <URL> (178)
http://selleckchem.com/products/Sulfamethoxazole.html

$$$$
GANTRISIN (sulfisoxazole).cdx
csChFnd80/01132616052D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8268    0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  2  0  0  0  0
 12 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (179)
193

>  <Formula> (179)
C11H13N3O3S

>  <MolWeight> (179)
267.30422

>  <Cat> (179)
S1916

>  <Name> (179)
Sulfisoxazole

>  <Synonyms> (179)
NU-445

>  <Target> (179)
Bacterial

>  <Form> (179)
free base

>  <CAS> (179)
127-69-5

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

$$$$

csChFnd80/01132616052D

 29 30  0  0  0  0  0  0  0  0999 V2000
    7.6370   -5.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6370   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -7.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619   -5.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -4.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288   -9.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288  -11.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2701  -11.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4826  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4826   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2701   -9.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -3.4974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6908  -11.8829    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.6908  -13.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8990  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081  -11.8829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081  -13.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2065  -12.7676    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (180)
194

>  <Formula> (180)
C25H30ClN3

>  <MolWeight> (180)
407.9788

>  <Cat> (180)
S1917

>  <Name> (180)
Crystal Violet

>  <Synonyms> (180)
Gentian Violet

>  <Target> (180)
Dyes

>  <Form> (180)
quaternary-N chloride salt

>  <CAS> (180)
548-62-9

>  <URL> (180)
http://selleckchem.com/products/Crystal-violet.html

$$$$
HALDOL (haloperidol).cdx
csChFnd80/01132616052D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5474    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4991    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4615    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1991    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5991    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2991    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5991    2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1991    2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6942    1.3523    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (181)
195

>  <Formula> (181)
C21H23ClFNO2

>  <MolWeight> (181)
375.8642232

>  <Cat> (181)
S1920

>  <Name> (181)
Haloperidol

>  <Synonyms> (181)
N/A

>  <Target> (181)
Dopamine Receptor

>  <Form> (181)
free base

>  <CAS> (181)
52-86-8

>  <URL> (181)
http://selleckchem.com/products/Haloperidol(Haldol).html

$$$$
KENACORT (triamcinolone).cdx
csChFnd80/01132616052D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119    7.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  2  0  0  0  0
M  END
>  <Mol_ID> (182)
197

>  <Formula> (182)
C21H27FO6

>  <MolWeight> (182)
394.4338832

>  <Cat> (182)
S1933

>  <Name> (182)
Triamcinolone

>  <Synonyms> (182)
N/A

>  <Target> (182)
Glucocorticoid Receptor

>  <Form> (182)
free base

>  <CAS> (182)
124-94-7

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

$$$$
Azilsartan MedoxoMil.cdx
csChFnd80/01132616052D

 42 47  0  0  0  0  0  0  0  0999 V2000
   10.1373    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7046    1.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3046    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8720    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    3.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3679    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5026    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0068    5.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    4.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4687    2.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5091    1.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8406    2.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2171    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2171    5.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    5.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8544    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8544    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0668    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2792    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2792    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0668    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1262   11.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4956   10.8871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3630    8.9254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4262    9.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0339    9.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680    5.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    5.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    7.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    7.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    5.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581    4.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045    3.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  1  5  1  0  0  0  0
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 17 22  2  0  0  0  0
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 27 28  1  0  0  0  0
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 17 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  2  0  0  0  0
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 16 20  1  0  0  0  0
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 36 37  1  0  0  0  0
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 39 40  2  0  0  0  0
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 35 39  1  0  0  0  0
 12 35  1  0  0  0  0
M  END
>  <Mol_ID> (183)
198

>  <Formula> (183)
C30H24N4O8

>  <MolWeight> (183)
568.53356

>  <Cat> (183)
S3057

>  <Name> (183)
Azilsartan Medoxomil

>  <Synonyms> (183)
TAK-491

>  <Target> (183)
Angiotensin Receptor

>  <Form> (183)
free base

>  <CAS> (183)
863031-21-4

>  <URL> (183)
http://selleckchem.com/products/azilsartan-medoxomil-tak-491.html

$$$$
Prucalopride.cdx
csChFnd80/01132616052D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4288    8.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    9.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    7.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341   10.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    9.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288   11.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   10.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  1  2  0  0  0  0
  4  2  2  0  0  0  0
 10  2  1  0  0  0  0
  8  3  1  0  0  0  0
 11  3  2  0  0  0  0
 19  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  6  7  2  0  0  0  0
 13  6  1  0  0  0  0
 18  7  1  0  0  0  0
 12  8  1  0  0  0  0
  9 17  1  0  0  0  0
 21  9  1  0  0  0  0
  9 16  1  0  0  0  0
 20 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
 24 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (184)
200

>  <Formula> (184)
C18H26ClN3O3

>  <MolWeight> (184)
367.87034

>  <Cat> (184)
S2875

>  <Name> (184)
Prucalopride

>  <Synonyms> (184)
R-93877

>  <Target> (184)
5-HT Receptor

>  <Form> (184)
Free Base

>  <CAS> (184)
179474-81-8

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

$$$$
Cilostazol.cdx
csChFnd80/01132616052D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0991    5.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4537    3.2397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8231    2.9486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5231    4.1611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5863    5.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0854    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0450    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3361    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6676    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7080    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 17  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (185)
201

>  <Formula> (185)
C20H27N5O2

>  <MolWeight> (185)
369.46068

>  <Cat> (185)
S1294

>  <Name> (185)
Cilostazol (OPC-13013)

>  <Synonyms> (185)
Pletal,OPC-13013

>  <Target> (185)
PDE

>  <Form> (185)
free base

>  <CAS> (185)
73963-72-1

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

$$$$
Epothilone A.cdx
csChFnd80/01132616052D

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    3.9326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617    8.5156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291    9.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291    9.8471    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965    8.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491   10.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0372    0.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3061    5.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8241    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    4.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  1  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
  6  2  1  0  0  0  0
 10 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
 23 26  1  0  0  0  0
 14 27  2  0  0  0  0
  8 28  1  6  0  0  0
 11 29  1  1  0  0  0
 12 30  1  1  0  0  0
 15 31  2  0  0  0  0
 17 32  1  6  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
>  <Mol_ID> (186)
202

>  <Formula> (186)
C26H39NO6S

>  <MolWeight> (186)
493.65596

>  <Cat> (186)
S1297

>  <Name> (186)
Epothilone A

>  <Synonyms> (186)
N/A

>  <Target> (186)
Microtubule Associated

>  <Form> (186)
free base

>  <CAS> (186)
152044-53-6

>  <URL> (186)
http://selleckchem.com/products/Epothilone-A.html

$$$$
Floxuridine.cdx
csChFnd80/01132616052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.4963    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    2.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7963    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1963    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    2.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9558    2.8913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    1.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3276    2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    3.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    4.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468    4.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    5.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3644    1.4536    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9456    4.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  2  7  1  1  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  6  1  0  0  0  0
 14 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
M  END
>  <Mol_ID> (187)
203

>  <Formula> (187)
C9H11FN2O5

>  <MolWeight> (187)
246.1924432

>  <Cat> (187)
S1299

>  <Name> (187)
Floxuridine (NSC 27640)

>  <Synonyms> (187)
Deoxyfluorouridine, FUDR,NSC 27640

>  <Target> (187)
Apoptosis related,CMV,DNA/RNA Synthesis

>  <Form> (187)
free base

>  <CAS> (187)
50-91-9

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

$$$$
Ftorafur.cdx
csChFnd80/01132616052D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  2  0  0  0  0
 10  3  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
>  <Mol_ID> (188)
204

>  <Formula> (188)
C8H9FN2O3

>  <MolWeight> (188)
200.1670632

>  <Cat> (188)
S1300

>  <Name> (188)
Tegafur (FT-207)

>  <Synonyms> (188)
NSC 148958,Fluorafur,FT-207

>  <Target> (188)
DNA/RNA Synthesis

>  <Form> (188)
free base

>  <CAS> (188)
17902-23-7

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

$$$$
1.cdx
csChFnd80/01132616052D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    4.8951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6827    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.6927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1387    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3158    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387    5.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    5.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 18 15  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 18  1  0  0  0  0
 20 27  1  0  0  0  0
 23 28  1  6  0  0  0
M  END
>  <Mol_ID> (189)
205

>  <Formula> (189)
C18H16F2N4O2S

>  <MolWeight> (189)
390.4070464

>  <Cat> (189)
S2156

>  <Name> (189)
LY2886721

>  <Synonyms> (189)
N/A

>  <Target> (189)
BACE

>  <Form> (189)
free base

>  <CAS> (189)
1262036-50-9

>  <URL> (189)
http://selleckchem.com/products/LY-2886721.html

$$$$
Ifosfamide.cdx
csChFnd80/01132616052D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  2  0  0  0  0
M  END
>  <Mol_ID> (190)
206

>  <Formula> (190)
C7H15Cl2N2O2P

>  <MolWeight> (190)
261.085961

>  <Cat> (190)
S1302

>  <Name> (190)
Ifosfamide (NSC109724)

>  <Synonyms> (190)
Mitoxana, Ifex,Isophosphamide,NSC109724

>  <Target> (190)
DNA alkylator,DNA/RNA Synthesis

>  <Form> (190)
free base

>  <CAS> (190)
3778-73-2

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

$$$$
Megestrol Acetate.cdx
csChFnd80/01132616052D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6970    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  7 19  1  0  0  0  0
  5 20  1  1  0  0  0
 10 21  1  6  0  0  0
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 11 23  1  6  0  0  0
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 17 25  1  1  0  0  0
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 17 28  1  6  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (191)
207

>  <Formula> (191)
C24H32O4

>  <MolWeight> (191)
384.50848

>  <Cat> (191)
S1304

>  <Name> (191)
Megestrol Acetate

>  <Synonyms> (191)
BDH1298, SC10363

>  <Target> (191)
Androgen Receptor,Estrogen/progestogen Receptor

>  <Form> (191)
free base

>  <CAS> (191)
595-33-5

>  <URL> (191)
http://selleckchem.com/products/Megestrol-Acetate.html

$$$$
Mercaptopurine.cdx
csChFnd80/01132616052D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
>  <Mol_ID> (192)
208

>  <Formula> (192)
C5H4N4S

>  <MolWeight> (192)
152.17706

>  <Cat> (192)
S1305

>  <Name> (192)
Mercaptopurine (6-MP)

>  <Synonyms> (192)
6-MP

>  <Target> (192)
DNA/RNA Synthesis

>  <Form> (192)
free base

>  <CAS> (192)
50-44-2

>  <URL> (192)
http://selleckchem.com/products/Mercaptopurine.html

$$$$
ki16425.cdx
csChFnd80/01132616052D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.8044    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4375    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6458    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (193)
209

>  <Formula> (193)
C23H23ClN2O5S

>  <MolWeight> (193)
474.95712

>  <Cat> (193)
S1315

>  <Name> (193)
Ki16425

>  <Synonyms> (193)
N/A

>  <Target> (193)
LPA Receptor

>  <Form> (193)
free base

>  <CAS> (193)
355025-24-0

>  <URL> (193)
http://selleckchem.com/products/Ki16425.html

$$$$
Alizarin.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (194)
210

>  <Formula> (194)
C14H8O4

>  <MolWeight> (194)
240.21092

>  <Cat> (194)
S2526

>  <Name> (194)
Alizarin

>  <Synonyms> (194)
Anthraquinonic

>  <Target> (194)
P450 (e.g. CYP17)

>  <Form> (194)
free base

>  <CAS> (194)
72-48-0

>  <URL> (194)
http://selleckchem.com/products/Alizarin.html

$$$$
Costunolide.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (195)
211

>  <Formula> (195)
C15H20O2

>  <MolWeight> (195)
232.3181

>  <Cat> (195)
S1319

>  <Name> (195)
Costunolide

>  <Synonyms> (195)
NSC 106404

>  <Target> (195)
Telomerase

>  <Form> (195)
free base

>  <CAS> (195)
553-21-9

>  <URL> (195)
http://selleckchem.com/products/Costunolide.html

$$$$
Dexamethasone.cdx
csChFnd80/01132616052D

 30 33  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (196)
212

>  <Formula> (196)
C22H29FO5

>  <MolWeight> (196)
392.4610632

>  <Cat> (196)
S1322

>  <Name> (196)
Dexamethasone (MK-125)

>  <Synonyms> (196)
NSC 34521, Hexadecadrol, Prednisolone F,MK-125

>  <Target> (196)
Autophagy,Complement System,COVID-19,Glucocorticoid Receptor,IL Receptor,Mitophagy

>  <Form> (196)
free base

>  <CAS> (196)
50-02-2

>  <URL> (196)
http://selleckchem.com/products/Dexamethasone.html

$$$$
Doxazosin mesylate.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (197)
213

>  <Formula> (197)
C24H29N5O8S

>  <MolWeight> (197)
547.58076

>  <Cat> (197)
S1324

>  <Name> (197)
Doxazosin Mesylate

>  <Synonyms> (197)
N/A

>  <Target> (197)
Adrenergic Receptor

>  <Form> (197)
Mesylate

>  <CAS> (197)
77883-43-3

>  <URL> (197)
http://selleckchem.com/products/Doxazosin-mesylate.html

$$$$
Etodolac.cdx
csChFnd80/01132616052D

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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  1  0  0  0
 13 17  1  6  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (198)
214

>  <Formula> (198)
C17H21NO3

>  <MolWeight> (198)
287.35354

>  <Cat> (198)
S1328

>  <Name> (198)
Etodolac

>  <Synonyms> (198)
AY-24236

>  <Target> (198)
COX

>  <Form> (198)
free base

>  <CAS> (198)
41340-25-4

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

$$$$
Fluconazole.cdx
csChFnd80/01132616052D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.1000    5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    8.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    9.4777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    4.6364    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    5.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4051    5.3364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6841    4.7670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6209    5.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209    7.0198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515    6.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    0.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (199)
215

>  <Formula> (199)
C13H12F2N6O

>  <MolWeight> (199)
306.2707864

>  <Cat> (199)
S1331

>  <Name> (199)
Fluconazole (UK 49858)

>  <Synonyms> (199)
Diflucan, Trican, Alfumet,UK 49858

>  <Target> (199)
Fungal,P450 (e.g. CYP17)

>  <Form> (199)
free base

>  <CAS> (199)
86386-73-4

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

$$$$
Flumazenil.cdx
csChFnd80/01132616052D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    1.6717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7000    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277    4.5059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8106    5.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895    6.4505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6022    5.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9624    0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2001    5.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7866    6.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0032    4.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3927    4.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1958    3.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  7 16  2  0  0  0  0
  8 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (200)
216

>  <Formula> (200)
C15H14FN3O3

>  <MolWeight> (200)
303.2883632

>  <Cat> (200)
S1332

>  <Name> (200)
Flumazenil (RO 15-1788)

>  <Synonyms> (200)
RO 15-1788

>  <Target> (200)
GABA Receptor

>  <Form> (200)
free base

>  <CAS> (200)
78755-81-4

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

$$$$
Fluoxetine hydrochloride.cdx
csChFnd80/01132616052D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4660    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2232    2.7708    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 10  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (201)
217

>  <Formula> (201)
C17H19ClF3NO

>  <MolWeight> (201)
345.7870696

>  <Cat> (201)
S1333

>  <Name> (201)
Fluoxetine (Lilly 110140) HCl

>  <Synonyms> (201)
Prozac, Sarafem,LY-110140

>  <Target> (201)
5-HT Receptor

>  <Form> (201)
Hydrochloride

>  <CAS> (201)
56296-78-7

>  <URL> (201)
http://selleckchem.com/products/Fluoxetine-hydrochloride.html

$$$$
Flupirtine maleate.cdx
csChFnd80/01132616052D

 30 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    2.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    4.9122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8968    4.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2425    4.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5279    2.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2359    3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5882    3.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5781    2.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9505    4.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  1 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (202)
218

>  <Formula> (202)
C19H21FN4O6

>  <MolWeight> (202)
420.3916432

>  <Cat> (202)
S1334

>  <Name> (202)
Flupirtine maleate

>  <Synonyms> (202)
N/A

>  <Target> (202)
DNA/RNA Synthesis

>  <Form> (202)
Maleate

>  <CAS> (202)
75507-68-5

>  <URL> (202)
http://selleckchem.com/products/Flupirtine-maleate.html

$$$$
Gatifloxacin.cdx
csChFnd80/01132616052D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 12  2  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 15  1  0  0  0  0
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M  END
>  <Mol_ID> (203)
219

>  <Formula> (203)
C19H22FN3O4

>  <MolWeight> (203)
375.3940832

>  <Cat> (203)
S1340

>  <Name> (203)
Gatifloxacin

>  <Synonyms> (203)
AM-1155, CG5501, BMS-206584

>  <Target> (203)
Topoisomerase

>  <Form> (203)
free base

>  <CAS> (203)
112811-59-3

>  <URL> (203)
http://selleckchem.com/products/Gatifloxacin.html

$$$$
Genistein.cdx
csChFnd80/01132616052D

 20 22  0  0  0  0  0  0  0  0999 V2000
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 10  4  1  0  0  0  0
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 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  1 19  1  0  0  0  0
  5 20  1  0  0  0  0
M  END
>  <Mol_ID> (204)
220

>  <Formula> (204)
C15H10O5

>  <MolWeight> (204)
270.2369

>  <Cat> (204)
S1342

>  <Name> (204)
Genistein (NPI 031L)

>  <Synonyms> (204)
NPI 031L

>  <Target> (204)
EGFR,Topoisomerase

>  <Form> (204)
free base

>  <CAS> (204)
446-72-0

>  <URL> (204)
http://selleckchem.com/products/Genistein.html

$$$$
Ginkgolide B.cdx
csChFnd80/01132616052D

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.2152    3.8048    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0028    4.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9624    3.5680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5318    2.2891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9241    2.4354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5700    3.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914    1.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1366    1.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1770    2.6722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6075    3.9512    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8986    5.3206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 11  1  1  0  0  0  0
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 14  1  1  0  0  0  0
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 17 11  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  6  0  0  0
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  3 21  1  6  0  0  0
  2 22  1  1  0  0  0
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 23 24  1  0  0  0  0
  5 24  1  6  0  0  0
 24 25  2  0  0  0  0
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 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 17 31  1  1  0  0  0
 16 32  2  0  0  0  0
M  END
>  <Mol_ID> (205)
221

>  <Formula> (205)
C20H24O10

>  <MolWeight> (205)
424.39856

>  <Cat> (205)
S1343

>  <Name> (205)
Ginkgolide B

>  <Synonyms> (205)
BN52021

>  <Target> (205)
PAFR

>  <Form> (205)
free base

>  <CAS> (205)
15291-77-7

>  <URL> (205)
http://selleckchem.com/products/Ginkgolide-B.html

$$$$
Glimepiride.cdx
csChFnd80/01132616052D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.5406    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7531    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 29 33  2  0  0  0  0
 23 34  2  0  0  0  0
M  END
>  <Mol_ID> (206)
222

>  <Formula> (206)
C24H34N4O5S

>  <MolWeight> (206)
490.61556

>  <Cat> (206)
S1344

>  <Name> (206)
Glimepiride

>  <Synonyms> (206)
HOE-490

>  <Target> (206)
Potassium Channel

>  <Form> (206)
free base

>  <CAS> (206)
93479-97-1

>  <URL> (206)
http://selleckchem.com/products/Glimepiride.html

$$$$
TG100-115.cdx
csChFnd80/01132616052D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (207)
223

>  <Formula> (207)
C18H14N6O2

>  <MolWeight> (207)
346.34276

>  <Cat> (207)
S1352

>  <Name> (207)
TG100-115

>  <Synonyms> (207)
N/A

>  <Target> (207)
PI3K

>  <Form> (207)
free base

>  <CAS> (207)
677297-51-7

>  <URL> (207)
http://selleckchem.com/products/TG100-115.html

$$$$
Lansoprazole.cdx
csChFnd80/01132616052D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.7000    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    4.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    2.1000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.7322    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1529    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1529    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1529    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5735    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7818    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9900    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    3.8663    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8868    3.8663    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (208)
224

>  <Formula> (208)
C16H14F3N3O2S

>  <MolWeight> (208)
369.3614696

>  <Cat> (208)
S1354

>  <Name> (208)
Lansoprazole

>  <Synonyms> (208)
A-65006, AG-1749

>  <Target> (208)
ATPase,Proton Pump

>  <Form> (208)
free base

>  <CAS> (208)
103577-45-3

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

$$$$
Loratadine(Alavert, Claritin).cdx
csChFnd80/01132616052D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.0577    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    4.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315    8.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430   10.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701   11.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701   11.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972   10.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    8.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5577    8.0358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071    9.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808   10.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594   10.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    9.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    8.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2245    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6866    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  9  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 13  1  0  0  0  0
 19 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (209)
226

>  <Formula> (209)
C22H23ClN2O2

>  <MolWeight> (209)
382.88322

>  <Cat> (209)
S1358

>  <Name> (209)
Loratadine (SCH29851)

>  <Synonyms> (209)
Alavert,Claritin,SCH29851

>  <Target> (209)
Histamine Receptor

>  <Form> (209)
free base

>  <CAS> (209)
79794-75-5

>  <URL> (209)
http://selleckchem.com/products/Loratadine.html

$$$$
mgcd265.cdx
csChFnd80/01132616052D

 36 40  0  0  0  0  0  0  0  0999 V2000
   18.9275    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9275    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1399    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3524    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3524    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1399    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7193    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5110    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3028    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5110    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0946    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8863    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0946    4.8976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6781    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4657    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2533    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2533    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4657    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6781    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4657    2.7976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0450    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0450    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8326    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8326    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0450    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2575    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2575    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 29  1  0  0  0  0
M  END
>  <Mol_ID> (210)
227

>  <Formula> (210)
C26H20FN5O2S2

>  <MolWeight> (210)
517.5977032

>  <Cat> (210)
S1361

>  <Name> (210)
MGCD-265 analog

>  <Synonyms> (210)
N/A

>  <Target> (210)
c-Met,RON,Tie-2,VEGFR

>  <Form> (210)
free base

>  <CAS> (210)
875337-44-3

>  <URL> (210)
https://www.selleckchem.com/products/mgcd-265-analog.html

$$$$
ON-01910.cdx
csChFnd80/01132616052D

 32 32  0  0  0  0  0  0  0  0999 V2000
    6.0664    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    7.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    7.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   10.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   11.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    7.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    7.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    9.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2167    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357   10.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225   10.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (211)
228

>  <Formula> (211)
C21H24NNaO8S

>  <MolWeight> (211)
473.47193

>  <Cat> (211)
S1362

>  <Name> (211)
Rigosertib (ON-01910)

>  <Synonyms> (211)
N/A

>  <Target> (211)
Akt,Apoptosis related,PI3K,PLK

>  <Form> (211)
Sodium Salt

>  <CAS> (211)
1225497-78-8

>  <URL> (211)
http://selleckchem.com/products/ON-01910.html

$$$$
KI8751.cdx
csChFnd80/01132616052D

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (212)
229

>  <Formula> (212)
C24H18F3N3O4

>  <MolWeight> (212)
469.4126296

>  <Cat> (212)
S1363

>  <Name> (212)
Ki8751

>  <Synonyms> (212)
N/A

>  <Target> (212)
c-Kit,PDGFR,VEGFR

>  <Form> (212)
free base

>  <CAS> (212)
228559-41-9

>  <URL> (212)
http://selleckchem.com/products/Ki8751.html

$$$$
EpothiloneB.cdx
csChFnd80/01132616052D

 35 37  0  0  0  0  0  0  0  0999 V2000
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  2 35  1  6  0  0  0
M  END
>  <Mol_ID> (213)
230

>  <Formula> (213)
C27H41NO6S

>  <MolWeight> (213)
507.68254

>  <Cat> (213)
S1364

>  <Name> (213)
Patupilone (Epothilone B)

>  <Synonyms> (213)
EPO906

>  <Target> (213)
Microtubule Associated

>  <Form> (213)
free base

>  <CAS> (213)
152044-54-7

>  <URL> (213)
http://selleckchem.com/products/Epothilone-B.html

$$$$
CHIR-99021 (CT99021) hcl.cdx
csChFnd80/01132616052D

 33 35  0  0  0  0  0  0  0  0999 V2000
   10.8798    4.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3047    3.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5129    2.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6716    5.6391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4138    5.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1161    2.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3047    7.7367    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 24  8  2  0  0  0  0
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 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (214)
231

>  <Formula> (214)
C22H19Cl3N8

>  <MolWeight> (214)
501.79886

>  <Cat> (214)
S2924

>  <Name> (214)
Laduviglusib (CHIR-99021) HCl

>  <Synonyms> (214)
CT99021 HCl

>  <Target> (214)
Autophagy,GSK-3,Wnt/beta-catenin

>  <Form> (214)
Hydrochloride

>  <CAS> (214)
1797989-42-4

>  <URL> (214)
http://selleckchem.com/products/chir-99021-ct99021-hcl.html

$$$$
BMS707035.cdx
csChFnd80/01132616052D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (215)
232

>  <Formula> (215)
C17H19FN4O5S

>  <MolWeight> (215)
410.4199632

>  <Cat> (215)
S1366

>  <Name> (215)
BMS-707035

>  <Synonyms> (215)
N/A

>  <Target> (215)
Integrase

>  <Form> (215)
free base

>  <CAS> (215)
729607-74-3

>  <URL> (215)
http://selleckchem.com/products/BMS-707035.html

$$$$
Amonafide.cdx
csChFnd80/01132616052D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  1  2  0  0  0  0
  5 11  1  0  0  0  0
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 13  7  1  0  0  0  0
  3 14  1  0  0  0  0
 13 15  2  0  0  0  0
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 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 11 21  2  0  0  0  0
M  END
>  <Mol_ID> (216)
233

>  <Formula> (216)
C16H17N3O2

>  <MolWeight> (216)
283.32508

>  <Cat> (216)
S1367

>  <Name> (216)
Amonafide

>  <Synonyms> (216)
NSC308847,AS1413

>  <Target> (216)
Topoisomerase

>  <Form> (216)
free base

>  <CAS> (216)
69408-81-7

>  <URL> (216)
http://selleckchem.com/products/Amonafide.html

$$$$
Acitretin.cdx
csChFnd80/01132616052D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 24  1  0  0  0  0
M  END
>  <Mol_ID> (217)
234

>  <Formula> (217)
C21H26O3

>  <MolWeight> (217)
326.42934

>  <Cat> (217)
S1368

>  <Name> (217)
Acitretin

>  <Synonyms> (217)
Etretin, RO 10-1670

>  <Target> (217)
Retinoid Receptor

>  <Form> (217)
free base

>  <CAS> (217)
55079-83-9

>  <URL> (217)
http://selleckchem.com/products/Acitretin.html

$$$$
Gestodene.cdx
csChFnd80/01132616052D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  2 15  2  0  0  0  0
  5 16  1  1  0  0  0
 10 17  1  6  0  0  0
  9 18  1  1  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 12  1  0  0  0  0
 11 22  1  6  0  0  0
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 24 25  3  0  0  0  0
 12 26  1  1  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (218)
235

>  <Formula> (218)
C21H26O2

>  <MolWeight> (218)
310.42994

>  <Cat> (218)
S1376

>  <Name> (218)
Gestodene

>  <Synonyms> (218)
SH B 331,WL 70

>  <Target> (218)
Estrogen/progestogen Receptor

>  <Form> (218)
free base

>  <CAS> (218)
60282-87-3

>  <URL> (218)
http://selleckchem.com/products/Gestodene.html

$$$$
Drospirenone.cdx
csChFnd80/01132616052D

 34 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 11  8  1  0  0  0  0
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 18 20  1  1  0  0  0
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 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
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 21 25  2  0  0  0  0
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 10 27  1  6  0  0  0
  8 28  1  6  0  0  0
 12 29  1  6  0  0  0
 16 30  1  6  0  0  0
 17 31  1  6  0  0  0
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M  END
>  <Mol_ID> (219)
236

>  <Formula> (219)
C24H30O3

>  <MolWeight> (219)
366.4932

>  <Cat> (219)
S1377

>  <Name> (219)
Drospirenone

>  <Synonyms> (219)
ZK 3059

>  <Target> (219)
Estrogen/progestogen Receptor

>  <Form> (219)
free base

>  <CAS> (219)
67392-87-4

>  <URL> (219)
http://selleckchem.com/products/Drospirenone.html

$$$$
Mosapride citrate.cdx
csChFnd80/01132616052D

 42 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (220)
240

>  <Formula> (220)
C27H33ClFN3O10

>  <MolWeight> (220)
614.0164232

>  <Cat> (220)
S1385

>  <Name> (220)
Mosapride Citrate

>  <Synonyms> (220)
TAK-370, AS-4370, Gasmotin

>  <Target> (220)
5-HT Receptor

>  <Form> (220)
Citrate

>  <CAS> (220)
112885-42-4

>  <URL> (220)
http://selleckchem.com/products/Mosapride-citrate.html

$$$$
Nafamostat mesylate.cdx
csChFnd80/01132616052D

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    7.6830    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (221)
241

>  <Formula> (221)
C21H25N5O8S2

>  <MolWeight> (221)
539.5819

>  <Cat> (221)
S1386

>  <Name> (221)
Nafamostat mesilate (FUT-175)

>  <Synonyms> (221)
Futhan, FUT-175

>  <Target> (221)
Apoptosis related,COVID-19,SARS-CoV,Serine Protease

>  <Form> (221)
Dimesylate

>  <CAS> (221)
82956-11-4

>  <URL> (221)
http://selleckchem.com/products/Nafamostat-mesylate.html

$$$$
Naftopidil.cdx
csChFnd80/01132616052D

 31 32  0  0  0  0  0  0  0  0999 V2000
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  6  1  1  0  0  0  0
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 10  3  1  0  0  0  0
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 27 28  1  0  0  0  0
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M  END
>  <Mol_ID> (222)
242

>  <Formula> (222)
C24H30Cl2N2O3

>  <MolWeight> (222)
465.4126

>  <Cat> (222)
S1387

>  <Name> (222)
Naftopidil DiHCl

>  <Synonyms> (222)
Flivas, KT-611, Avishot,BM-15275

>  <Target> (222)
Adrenergic Receptor

>  <Form> (222)
Dihydrochloride

>  <CAS> (222)
57149-08-3

>  <URL> (222)
http://selleckchem.com/products/Naftopidil-Dihydrochloride.html

$$$$
Omeprazole.cdx
csChFnd80/01132616052D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4860    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 15  1  0  0  0  0
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 20 15  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
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 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (223)
243

>  <Formula> (223)
C17H19N3O3S

>  <MolWeight> (223)
345.41606

>  <Cat> (223)
S1389

>  <Name> (223)
Omeprazole

>  <Synonyms> (223)
N/A

>  <Target> (223)
ATPase,Autophagy,Proton Pump

>  <Form> (223)
free base

>  <CAS> (223)
73590-58-6

>  <URL> (223)
http://selleckchem.com/products/Omeprazole.html

$$$$
Ondansetron hydrochloride.cdx
csChFnd80/01132616052D

 23 25  0  0  0  0  0  0  0  0999 V2000
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    3.7564    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3198    4.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7006    2.1883    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 13 20  2  0  0  0  0
  7 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (224)
244

>  <Formula> (224)
C18H20ClN3O

>  <MolWeight> (224)
329.8239

>  <Cat> (224)
S1390

>  <Name> (224)
Ondansetron HCl

>  <Synonyms> (224)
Ondemet, Emeset, Emetron,GR 38032F,SN 307

>  <Target> (224)
5-HT Receptor

>  <Form> (224)
Hydrochloride

>  <CAS> (224)
99614-01-4

>  <URL> (224)
http://selleckchem.com/products/Ondansetron-hydrochloride.html

$$$$
Pelitinib.cdx
csChFnd80/01132616052D

 33 35  0  0  0  0  0  0  0  0999 V2000
    8.4576    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    7.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (225)
245

>  <Formula> (225)
C24H23ClFN5O2

>  <MolWeight> (225)
467.9231232

>  <Cat> (225)
S1392

>  <Name> (225)
Pelitinib (EKB-569)

>  <Synonyms> (225)
N/A

>  <Target> (225)
EGFR,MEK,Src

>  <Form> (225)
free base

>  <CAS> (225)
257933-82-7

>  <URL> (225)
http://selleckchem.com/products/Pelitinib.html

$$$$
Pizotifen malate.cdx
csChFnd80/01132616052D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.0330    5.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4541    7.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    8.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058    8.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171    7.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298    6.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522    7.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    5.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    5.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976    5.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4801    6.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8352    7.8884    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1373    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805    3.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852    1.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3465    1.3912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5033    2.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3986    3.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2259    3.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2259    2.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0177    4.6460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4383    4.6484    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6466    3.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8548    4.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8548    6.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0630    3.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4383    6.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  3  1  0  0  0  0
  1 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 30  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (226)
246

>  <Formula> (226)
C23H27NO5S

>  <MolWeight> (226)
429.52918

>  <Cat> (226)
S1394

>  <Name> (226)
Pizotifen Malate

>  <Synonyms> (226)
Sandomigran, pizotyline,BC-105

>  <Target> (226)
5-HT Receptor

>  <Form> (226)
Malate

>  <CAS> (226)
5189-11-7

>  <URL> (226)
http://selleckchem.com/products/Pizotifen-malate.html

$$$$
resveratrol.cdx
csChFnd80/01132616052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.3476    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    4.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    3.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7339    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0963    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4486    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4385    2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0762    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7239    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0627    4.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (227)
247

>  <Formula> (227)
C14H12O3

>  <MolWeight> (227)
228.24328

>  <Cat> (227)
S1396

>  <Name> (227)
Resveratrol (SRT501)

>  <Synonyms> (227)
trans-Resveratrol,SRT501

>  <Target> (227)
AMPK,Apoptosis related,Autophagy,COX,ERK,I¦ÊB/IKK,JNK,Lipoxygenase,Mitophagy,Sirtuin,Src,STAT

>  <Form> (227)
free base

>  <CAS> (227)
501-36-0

>  <URL> (227)
http://selleckchem.com/products/Resveratrol.html

$$$$
Rocuronium bromide.cdx
csChFnd80/01132616052D

 43 47  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0268    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2448    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4579    6.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8411    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5243    7.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9555    9.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1597    7.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0677    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3992    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3992    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0677    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6114    2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    1.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7379    0.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
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M  END
>  <Mol_ID> (228)
248

>  <Formula> (228)
C32H53BrN2O4

>  <MolWeight> (228)
609.67822

>  <Cat> (228)
S1397

>  <Name> (228)
Rocuronium Bromide

>  <Synonyms> (228)
ORG 9426

>  <Target> (228)
AChR

>  <Form> (228)
Bromide

>  <CAS> (228)
119302-91-9

>  <URL> (228)
http://selleckchem.com/products/Rocuronium-bromide.html

$$$$
Tenofovir(PMPA).cdx
csChFnd80/01132616052D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (229)
250

>  <Formula> (229)
C9H14N5O4P

>  <MolWeight> (229)
287.212321

>  <Cat> (229)
S1401

>  <Name> (229)
Tenofovir

>  <Synonyms> (229)
GS-1278

>  <Target> (229)
Antiviral,COVID-19,Reverse Transcriptase

>  <Form> (229)
free base

>  <CAS> (229)
147127-20-6

>  <URL> (229)
http://selleckchem.com/products/Tenofovir.html

$$$$
S1130.cdx
csChFnd80/01132616052D

 28 30  0  0  0  0  0  0  0  0999 V2000
    8.2972    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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 10  2  1  0  0  0  0
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 22  9  1  0  0  0  0
 13 20  1  0  0  0  0
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M  END
>  <Mol_ID> (230)
251

>  <Formula> (230)
C20H19BrN4O3

>  <MolWeight> (230)
443.29386

>  <Cat> (230)
S1130

>  <Name> (230)
Sepantronium Bromide

>  <Synonyms> (230)
YM155

>  <Target> (230)
Autophagy,IAP,Survivin

>  <Form> (230)
Bromide

>  <CAS> (230)
781661-94-7

>  <URL> (230)
http://selleckchem.com/products/YM155.html

$$$$
Tigecycline.cdx
csChFnd80/01132616052D

 44 47  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (231)
252

>  <Formula> (231)
C29H39N5O8

>  <MolWeight> (231)
585.64866

>  <Cat> (231)
S1403

>  <Name> (231)
Tigecycline (GAR-936)

>  <Synonyms> (231)
Tygacil, GAR-936, WAY-GAR-936, TBG-MINO

>  <Target> (231)
Antineoplastic and Immunosuppressive Antibiotics,Autophagy,Bacterial

>  <Form> (231)
free base

>  <CAS> (231)
220620-09-7

>  <URL> (231)
http://selleckchem.com/products/Tigecycline.html

$$$$
Trilostane.cdx
csChFnd80/01132616052D

 28 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (232)
253

>  <Formula> (232)
C20H27NO3

>  <MolWeight> (232)
329.43328

>  <Cat> (232)
S1404

>  <Name> (232)
Trilostane

>  <Synonyms> (232)
WIN 24540

>  <Target> (232)
Dehydrogenase

>  <Form> (232)
free base

>  <CAS> (232)
13647-35-3

>  <URL> (232)
http://selleckchem.com/products/Trilostane.html

$$$$
Vecuronium Bromide.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (233)
254

>  <Formula> (233)
C34H57BrN2O4

>  <MolWeight> (233)
637.73138

>  <Cat> (233)
S1405

>  <Name> (233)
Vecuronium Bromide

>  <Synonyms> (233)
ORG NC45

>  <Target> (233)
AChR

>  <Form> (233)
Bromide

>  <CAS> (233)
50700-72-6

>  <URL> (233)
http://selleckchem.com/products/Vecuronium-Bromide.html

$$$$
bimatoprost.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (234)
255

>  <Formula> (234)
C25H37NO4

>  <MolWeight> (234)
415.56558

>  <Cat> (234)
S1407

>  <Name> (234)
Bimatoprost

>  <Synonyms> (234)
AGN 192024

>  <Target> (234)
Prostaglandin Receptor

>  <Form> (234)
free base

>  <CAS> (234)
155206-00-1

>  <URL> (234)
http://selleckchem.com/products/Bimatoprost.html

$$$$
Linezolid.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (235)
256

>  <Formula> (235)
C16H20FN3O4

>  <MolWeight> (235)
337.3461032

>  <Cat> (235)
S1408

>  <Name> (235)
Linezolid (PNU-100766)

>  <Synonyms> (235)
Zyvoxid, Zyvoxam,PNU-100766

>  <Target> (235)
Antibiotics

>  <Form> (235)
free base

>  <CAS> (235)
165800-03-3

>  <URL> (235)
http://selleckchem.com/products/Linezolid(Zyvox).html

$$$$
Alfuzosin HCl.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (236)
257

>  <Formula> (236)
C19H28ClN5O4

>  <MolWeight> (236)
425.90972

>  <Cat> (236)
S1409

>  <Name> (236)
Alfuzosin HCl

>  <Synonyms> (236)
SL 77499 HCl

>  <Target> (236)
Adrenergic Receptor

>  <Form> (236)
Hydrochloride

>  <CAS> (236)
81403-68-1

>  <URL> (236)
http://selleckchem.com/products/Alfuzosin-hydrochloride.html

$$$$
5-Aminolevulinic acid hydrochloride.cdx
csChFnd80/01132616052D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9360    1.8512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  2  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (237)
259

>  <Formula> (237)
C5H10ClNO3

>  <MolWeight> (237)
167.5908

>  <Cat> (237)
S2553

>  <Name> (237)
5-Aminolevulinic acid HCl

>  <Synonyms> (237)
5-ALA hydrochloride

>  <Target> (237)
Others

>  <Form> (237)
Hydrochloride

>  <CAS> (237)
5451-09-2

>  <URL> (237)
http://selleckchem.com/products/5-Aminolevulinic-acid-hydrochloride.html

$$$$
Droxinostat.cdx
csChFnd80/01132616052D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (238)
260

>  <Formula> (238)
C11H14ClNO3

>  <MolWeight> (238)
243.68676

>  <Cat> (238)
S1422

>  <Name> (238)
Droxinostat

>  <Synonyms> (238)
NS 41080

>  <Target> (238)
HDAC

>  <Form> (238)
free base

>  <CAS> (238)
99873-43-5

>  <URL> (238)
http://selleckchem.com/products/Droxinostat.html

$$$$
Ranolazine dihydrochloride.cdx
csChFnd80/01132616052D

 33 33  0  0  0  0  0  0  0  0999 V2000
    4.1915    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8246    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8203    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6617    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8699    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.0823    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2948    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2948    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0823    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8699    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2990    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0878    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6878    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (239)
261

>  <Formula> (239)
C24H35Cl2N3O4

>  <MolWeight> (239)
500.4584

>  <Cat> (239)
S1425

>  <Name> (239)
Ranolazine 2HCl

>  <Synonyms> (239)
RS-43285,RS 43285-193,Ranexa, renolazine,Ranolazine dihydrochloride

>  <Target> (239)
Calcium Channel

>  <Form> (239)
Dihydrochloride

>  <CAS> (239)
95635-56-6

>  <URL> (239)
http://selleckchem.com/products/Ranolazine-dihydrochloride.html

$$$$
Repaglinide.cdx
csChFnd80/01132616052D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0907    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2448    7.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2549    8.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9026    8.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5402    6.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5302    5.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 17 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (240)
262

>  <Formula> (240)
C27H36N2O4

>  <MolWeight> (240)
452.58574

>  <Cat> (240)
S1426

>  <Name> (240)
Repaglinide

>  <Synonyms> (240)
AG-EE 623 ZW

>  <Target> (240)
Potassium Channel

>  <Form> (240)
free base

>  <CAS> (240)
135062-02-1

>  <URL> (240)
http://selleckchem.com/products/Repaglinide.html

$$$$
Rolipram.cdx
csChFnd80/01132616052D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.7761    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5761    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5737    4.8413    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    1.6834    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9660    4.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2571    6.3571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0447    7.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2528    4.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    3.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8988    8.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13  7  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17  9  1  0  0  0  0
 12 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (241)
263

>  <Formula> (241)
C16H21NO3

>  <MolWeight> (241)
275.34284

>  <Cat> (241)
S1430

>  <Name> (241)
Rolipram (ZK-62711)

>  <Synonyms> (241)
ZK-62711, SB 95952

>  <Target> (241)
PDE

>  <Form> (241)
free base

>  <CAS> (241)
61413-54-5

>  <URL> (241)
http://selleckchem.com/products/Rolipram.html

$$$$
Sildenafil citrate.cdx
csChFnd80/01132616052D

 46 48  0  0  0  0  0  0  0  0999 V2000
    4.0082    9.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    8.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000   10.5995    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5000   11.8119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 23  1  0  0  0  0
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 31 32  1  0  0  0  0
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 34 35  1  0  0  0  0
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M  END
>  <Mol_ID> (242)
265

>  <Formula> (242)
C28H38N6O11S

>  <MolWeight> (242)
666.69992

>  <Cat> (242)
S1431

>  <Name> (242)
Sildenafil Citrate

>  <Synonyms> (242)
N/A

>  <Target> (242)
PDE

>  <Form> (242)
Citrate

>  <CAS> (242)
171599-83-0

>  <URL> (242)
http://selleckchem.com/products/Sildenafil-citrate.html

$$$$

csChFnd80/01132616052D

 28 28  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  8  9  2  0  0  0  0
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M  END
>  <Mol_ID> (243)
266

>  <Formula> (243)
C18H27N3O6S

>  <MolWeight> (243)
413.48848

>  <Cat> (243)
S1432

>  <Name> (243)
Sumatriptan Succinate

>  <Synonyms> (243)
GR 43175

>  <Target> (243)
5-HT Receptor

>  <Form> (243)
Succinate

>  <CAS> (243)
103628-48-4

>  <URL> (243)
http://selleckchem.com/products/Sumatriptan-succinate.html

$$$$
Topiramate.cdx
csChFnd80/01132616052D

 22 24  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (244)
267

>  <Formula> (244)
C12H21NO8S

>  <MolWeight> (244)
339.36204

>  <Cat> (244)
S1438

>  <Name> (244)
Topiramate

>  <Synonyms> (244)
MCN 4853, RWJ 17021

>  <Target> (244)
Carbonic Anhydrase

>  <Form> (244)
free base

>  <CAS> (244)
97240-79-4

>  <URL> (244)
http://selleckchem.com/products/Topiramate.html

$$$$
Tranilast.cdx
csChFnd80/01132616052D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 12  1  0  0  0  0
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 14 15  2  0  0  0  0
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 18 20  2  0  0  0  0
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 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (245)
268

>  <Formula> (245)
C18H17NO5

>  <MolWeight> (245)
327.33128

>  <Cat> (245)
S1439

>  <Name> (245)
Tranilast (SB 252218)

>  <Synonyms> (245)
SB 252218, MK-341, Rizaben, MK 341, Tranpro

>  <Target> (245)
Immunology & Inflammation related

>  <Form> (245)
free base

>  <CAS> (245)
53902-12-8

>  <URL> (245)
http://selleckchem.com/products/Tranilast.html

$$$$
Venlafaxine hydrochloride.cdx
csChFnd80/01132616052D

 21 21  0  0  0  0  0  0  0  0999 V2000
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    4.4322    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2358    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (246)
269

>  <Formula> (246)
C17H28ClNO2

>  <MolWeight> (246)
313.86272

>  <Cat> (246)
S1441

>  <Name> (246)
Venlafaxine HCl

>  <Synonyms> (246)
Wy 453 HCl

>  <Target> (246)
Serotonin Transporter

>  <Form> (246)
Hydrochloride

>  <CAS> (246)
99300-78-4

>  <URL> (246)
http://selleckchem.com/products/Venlafaxine-hydrochloride.html

$$$$
Voriconazole.cdx
csChFnd80/01132616052D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    4.8413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9879    4.8413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    6.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    7.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    7.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    8.7735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685    9.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    8.5367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
  5 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 18 19  1  0  0  0  0
  8 20  1  6  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
M  END
>  <Mol_ID> (247)
270

>  <Formula> (247)
C16H14F3N5O

>  <MolWeight> (247)
349.3104696

>  <Cat> (247)
S1442

>  <Name> (247)
Voriconazole (UK-109496)

>  <Synonyms> (247)
Vfend,UK-109496

>  <Target> (247)
Fungal,P450 (e.g. CYP17)

>  <Form> (247)
free base

>  <CAS> (247)
137234-62-9

>  <URL> (247)
http://selleckchem.com/products/Voriconazole.html

$$$$
Zileuton.cdx
csChFnd80/01132616052D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6720    2.6082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7647    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7647    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (248)
271

>  <Formula> (248)
C11H12N2O2S

>  <MolWeight> (248)
236.29018

>  <Cat> (248)
S1443

>  <Name> (248)
Zileuton (A-64077)

>  <Synonyms> (248)
A-64077, Abbott 64077, ZYFLO

>  <Target> (248)
Apoptosis related,Ferroptosis,Lipoxygenase

>  <Form> (248)
free base

>  <CAS> (248)
111406-87-2

>  <URL> (248)
http://selleckchem.com/products/Zileuton.html

$$$$
Ziprasidone hydrochloride.cdx
csChFnd80/01132616052D

 29 32  0  0  0  0  0  0  0  0999 V2000
   13.3575    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1575    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4575    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0575    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8901    3.7563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7575    4.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6248    3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2934    4.1890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0023    5.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708    5.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6304    5.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9215    3.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2530    3.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2989    5.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3090    4.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9567    4.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943    6.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    6.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2521    5.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    4.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667    3.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540    5.6572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403    3.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5843    7.2015    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8534    7.9112    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 19 27  1  0  0  0  0
 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (249)
272

>  <Formula> (249)
C21H22Cl2N4OS

>  <MolWeight> (249)
449.39658

>  <Cat> (249)
S1444

>  <Name> (249)
Ziprasidone HCl

>  <Synonyms> (249)
CP-88059

>  <Target> (249)
5-HT Receptor,Dopamine Receptor

>  <Form> (249)
Hydrochloride

>  <CAS> (249)
122883-93-6

>  <URL> (249)
http://selleckchem.com/products/Ziprasidone-hydrochloride.html

$$$$
Zonisamide.cdx
csChFnd80/01132616052D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.7698    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4698    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8698    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5698    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8698    2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4698    2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541    3.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004    1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    1.3523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744    2.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (250)
273

>  <Formula> (250)
C8H8N2O3S

>  <MolWeight> (250)
212.22572

>  <Cat> (250)
S1445

>  <Name> (250)
Zonisamide

>  <Synonyms> (250)
Zonegran,CI-912,AD 810

>  <Target> (250)
Sodium Channel

>  <Form> (250)
free base

>  <CAS> (250)
68291-97-4

>  <URL> (250)
http://selleckchem.com/products/Zonisamide.html

$$$$
Aurora A Inhibitor I.cdx
csChFnd80/01132616052D

 42 46  0  0  0  0  0  0  0  0999 V2000
   10.8867    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    6.2903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 23 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 34  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (251)
274

>  <Formula> (251)
C31H31ClFN7O2

>  <MolWeight> (251)
588.0749432

>  <Cat> (251)
S1451

>  <Name> (251)
Aurora A Inhibitor I (TC-S 7010)

>  <Synonyms> (251)
N/A

>  <Target> (251)
Apoptosis related,Aurora Kinase

>  <Form> (251)
free base

>  <CAS> (251)
1158838-45-9

>  <URL> (251)
http://selleckchem.com/products/Aurora-A-Inhibitor-I.html

$$$$
Ispinesib, SB-715992.cdx
csChFnd80/01132616052D

 37 40  0  0  0  0  0  0  0  0999 V2000
    6.0538   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   14.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.6830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 27  1  0  0  0  0
 31 34  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (252)
275

>  <Formula> (252)
C30H33ClN4O2

>  <MolWeight> (252)
517.06162

>  <Cat> (252)
S1452

>  <Name> (252)
Ispinesib (SB-715992)

>  <Synonyms> (252)
CK0238273

>  <Target> (252)
Apoptosis related,Kinesin

>  <Form> (252)
free base

>  <CAS> (252)
336113-53-2

>  <URL> (252)
http://selleckchem.com/products/Ispinesib-mesilate(SB-715992).html

$$$$
Tipifarnib.cdx
csChFnd80/01132616052D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.2115    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2157    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    7.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.9713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.7184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6902    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8488    1.3951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 10  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 18  1  0  0  0  0
 21 25  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
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 32 25  1  0  0  0  0
 15 33  1  0  0  0  0
 29 34  1  0  0  0  0
M  END
>  <Mol_ID> (253)
276

>  <Formula> (253)
C27H22Cl2N4O

>  <MolWeight> (253)
489.39578

>  <Cat> (253)
S1453

>  <Name> (253)
Tipifarnib (R115777)

>  <Synonyms> (253)
IND 58359

>  <Target> (253)
FTase,Transferase

>  <Form> (253)
free base

>  <CAS> (253)
192185-72-1

>  <URL> (253)
http://selleckchem.com/products/Tipifarnib(R115777).html

$$$$
PHA-6806320.cdx
csChFnd80/01132616052D

 37 41  0  0  0  0  0  0  0  0999 V2000
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    3.5297   11.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297   11.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957   10.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297    9.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   10.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7784   10.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2050    0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5481    0.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1857    2.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
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 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (254)
277

>  <Formula> (254)
C28H35N7O2

>  <MolWeight> (254)
501.6232

>  <Cat> (254)
S1454

>  <Name> (254)
PHA-680632

>  <Synonyms> (254)
N/A

>  <Target> (254)
Aurora Kinase

>  <Form> (254)
free base

>  <CAS> (254)
398493-79-3

>  <URL> (254)
http://selleckchem.com/products/PHA-680632.html

$$$$
untitled.cdx
csChFnd80/01132616052D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 11  1  0  0  0  0
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M  END
>  <Mol_ID> (255)
279

>  <Formula> (255)
C19H16N6O4S

>  <MolWeight> (255)
424.43314

>  <Cat> (255)
S1456

>  <Name> (255)
Zibotentan (ZD4054)

>  <Synonyms> (255)
N/A

>  <Target> (255)
Endothelin Receptor

>  <Form> (255)
free base

>  <CAS> (255)
186497-07-4

>  <URL> (255)
http://selleckchem.com/products/Zibotentan(ZD4054).html

$$$$
Thiazovivin.cdx
csChFnd80/01132616052D

 22 24  0  0  0  0  0  0  0  0999 V2000
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   10.6034    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7009    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4009    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (256)
280

>  <Formula> (256)
C15H13N5OS

>  <MolWeight> (256)
311.36162

>  <Cat> (256)
S1459

>  <Name> (256)
Thiazovivin

>  <Synonyms> (256)
N/A

>  <Target> (256)
ROCK

>  <Form> (256)
free base

>  <CAS> (256)
1226056-71-8

>  <URL> (256)
http://selleckchem.com/products/Thiazovivin.html

$$$$
sp600125.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (257)
281

>  <Formula> (257)
C14H8N2O

>  <MolWeight> (257)
220.22612

>  <Cat> (257)
S1460

>  <Name> (257)
SP600125

>  <Synonyms> (257)
Nsc75890

>  <Target> (257)
Apoptosis related,Aurora Kinase,Autophagy,FLT3,JNK,Serine/threonin kinase,Trk receptor

>  <Form> (257)
free base

>  <CAS> (257)
129-56-6

>  <URL> (257)
http://selleckchem.com/products/SP600125.html

$$$$
FG-4592.cdx
csChFnd80/01132616052D

 26 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (258)
282

>  <Formula> (258)
C19H16N2O5

>  <MolWeight> (258)
352.34074

>  <Cat> (258)
S1007

>  <Name> (258)
Roxadustat (FG-4592)

>  <Synonyms> (258)
ASP1517

>  <Target> (258)
Ferroptosis,HIF

>  <Form> (258)
free base

>  <CAS> (258)
808118-40-3

>  <URL> (258)
http://selleckchem.com/products/fg-4592.html

$$$$
Doxercalciferol.cdx
csChFnd80/01132616052D

 32 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (259)
283

>  <Formula> (259)
C28H44O2

>  <MolWeight> (259)
412.64776

>  <Cat> (259)
S1467

>  <Name> (259)
Doxercalciferol

>  <Synonyms> (259)
1¦Á-hydroxyvitamin D2

>  <Target> (259)
Vitamin

>  <Form> (259)
free base

>  <CAS> (259)
54573-75-0

>  <URL> (259)
http://selleckchem.com/products/Doxercalciferol(Hectorol).html

$$$$
Alfacalcidol.cdx
csChFnd80/01132616052D

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284

>  <Formula> (260)
C27H44O2

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>  <Cat> (260)
S1468

>  <Name> (260)
Alfacalcidol

>  <Synonyms> (260)
1-hydroxycholecalciferol

>  <Target> (260)
Vitamin

>  <Form> (260)
free base

>  <CAS> (260)
41294-56-8

>  <URL> (260)
http://selleckchem.com/products/Alfacalcidol.html

$$$$
Moxifloxacin hydrochloride.cdx
csChFnd80/01132616052D

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285

>  <Formula> (261)
C21H25ClFN3O4

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>  <Cat> (261)
S1465

>  <Name> (261)
Moxifloxacin (BAY12-8039) HCl

>  <Synonyms> (261)
Avelox, Avalox,BAY12-8039 HCl

>  <Target> (261)
Topoisomerase

>  <Form> (261)
Hydrochloride

>  <CAS> (261)
186826-86-8

>  <URL> (261)
https://www.selleckchem.com/products/Moxifloxacin-hcl.html

$$$$
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csChFnd80/01132616052D

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287

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C18H18N2O3

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Orantinib (SU6668)

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TSU-68

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PDGFR

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free base

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252916-29-3

>  <URL> (262)
http://selleckchem.com/products/TSU-68(SU6668).html

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GSK429286A

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ROCK

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free base

>  <CAS> (263)
864082-47-3

>  <URL> (263)
http://selleckchem.com/products/GSK429286A.html

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1236699-92-5

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TGF-beta/Smad

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356559-20-1

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HCV Protease

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free base

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1026785-59-0

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HP873

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5-HT Receptor

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free base

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133454-47-4

>  <URL> (268)
http://selleckchem.com/products/Iloperidone(Fanapt).html

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MC-1568.cdx
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296

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C17H15FN2O3

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N/A

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HDAC

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free base

>  <CAS> (269)
852475-26-4

>  <URL> (269)
http://selleckchem.com/products/MC1568.html

$$$$
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csChFnd80/01132616052D

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>  <Formula> (270)
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HMN-214

>  <Synonyms> (270)
N/A

>  <Target> (270)
PLK

>  <Form> (270)
free base

>  <CAS> (270)
173529-46-9

>  <URL> (270)
http://selleckchem.com/products/HMN-214.html

$$$$
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>  <Synonyms> (271)
N/A

>  <Target> (271)
EGFR,HER2,VEGFR

>  <Form> (271)
free base

>  <CAS> (271)
497839-62-0

>  <URL> (271)
http://selleckchem.com/products/AEE788.html

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M  END
>  <Mol_ID> (272)
299

>  <Formula> (272)
C19H31N5O2

>  <MolWeight> (272)
361.48174

>  <Cat> (272)
S1487

>  <Name> (272)
PHA-793887

>  <Synonyms> (272)
N/A

>  <Target> (272)
Apoptosis related,CDK

>  <Form> (272)
free base

>  <CAS> (272)
718630-59-2

>  <URL> (272)
http://selleckchem.com/products/PHA-793887.html

$$$$
Naratriptan Hydrochloride.cdx
csChFnd80/01132616052D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0496    3.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6288    3.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3197    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (273)
300

>  <Formula> (273)
C17H26ClN3O2S

>  <MolWeight> (273)
371.92524

>  <Cat> (273)
S1488

>  <Name> (273)
Naratriptan HCl

>  <Synonyms> (273)
N/A

>  <Target> (273)
5-HT Receptor

>  <Form> (273)
Hydrochloride

>  <CAS> (273)
143388-64-1

>  <URL> (273)
http://selleckchem.com/products/Naratriptan(Amerge).html

$$$$

csChFnd80/01132616052D

 24 25  0  0  0  0  0  0  0  0999 V2000
    8.1936   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1936   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4060   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6184   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6184   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4060   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8267   -5.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9853   -2.8023    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  7  2  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (274)
301

>  <Formula> (274)
C14H16ClN3O4S2

>  <MolWeight> (274)
389.87754

>  <Cat> (274)
S1489

>  <Name> (274)
PIK-93

>  <Synonyms> (274)
N/A

>  <Target> (274)
PI4K

>  <Form> (274)
free base

>  <CAS> (274)
593960-11-3

>  <URL> (274)
http://selleckchem.com/products/PIK-93.html

$$$$
AP24534.cdx
csChFnd80/01132616052D

 39 43  0  0  0  0  0  0  0  0999 V2000
    0.0000   11.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249   11.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    9.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793   10.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   11.7071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    8.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (275)
302

>  <Formula> (275)
C29H27F3N6O

>  <MolWeight> (275)
532.5594896

>  <Cat> (275)
S1490

>  <Name> (275)
Ponatinib (AP24534)

>  <Synonyms> (275)
AP24534

>  <Target> (275)
Autophagy,Bcr-Abl,FGFR,PDGFR,Src,VEGFR

>  <Form> (275)
free base

>  <CAS> (275)
943319-70-8

>  <URL> (275)
http://selleckchem.com/products/AP24534.html

$$$$
Fludarabine.cdx
csChFnd80/01132616052D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.6550    3.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8917    1.3647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1707    1.9341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0244    3.3264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0611    4.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306    3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    5.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    6.2217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    5.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    2.7564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    2.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2306    3.9689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2281    1.5482    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675    2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
  5  6  1  1  0  0  0
  2 17  1  1  0  0  0
  4 18  1  1  0  0  0
 17 19  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (276)
303

>  <Formula> (276)
C10H12FN5O4

>  <MolWeight> (276)
285.2317832

>  <Cat> (276)
S1491

>  <Name> (276)
Fludarabine (NSC 118218)

>  <Synonyms> (276)
FaraA, Fludarabinum, NSC 118218

>  <Target> (276)
Apoptosis related,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite,STAT

>  <Form> (276)
Free Base

>  <CAS> (276)
21679-14-1

>  <URL> (276)
http://selleckchem.com/products/Fludarabine(Fludara).html

$$$$
CELESTONE (betamethasone).cdx
csChFnd80/01132616052D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9642    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9777    6.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3118    6.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301    6.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    4.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  5 19  1  1  0  0  0
 11 20  1  6  0  0  0
 10 21  1  1  0  0  0
 12 22  1  6  0  0  0
 17 23  1  1  0  0  0
 15 24  1  1  0  0  0
 13 25  1  1  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (277)
304

>  <Formula> (277)
C22H29FO5

>  <MolWeight> (277)
392.4610632

>  <Cat> (277)
S1500

>  <Name> (277)
Betamethasone

>  <Synonyms> (277)
NSC-39470, SCH-4831

>  <Target> (277)
Glucocorticoid Receptor

>  <Form> (277)
Free Base

>  <CAS> (277)
378-44-9

>  <URL> (277)
http://selleckchem.com/products/Betamethasone-(Celestone).html

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/01132616052D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2535    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4617    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6699    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6699    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0948    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0948    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12  5  1  0  0  0  0
  7 13  2  0  0  0  0
  3 14  1  0  0  0  0
  6 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (278)
305

>  <Formula> (278)
C23H31NO7

>  <MolWeight> (278)
433.49474

>  <Cat> (278)
S1501

>  <Name> (278)
Mycophenolate mofetil (RS-61443)

>  <Synonyms> (278)
Mycophenolic acid morpholinoethyl ester, CellCept, RS 61443, TM-MMF

>  <Target> (278)
Apoptosis related,Dehydrogenase

>  <Form> (278)
free base

>  <CAS> (278)
128794-94-5

>  <URL> (278)
http://selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

$$$$
NEOTHYLLINE (dyphylline).cdx
csChFnd80/01132616052D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    5.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646    5.1402    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7622    6.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1573    6.3484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    3.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (279)
306

>  <Formula> (279)
C10H14N4O4

>  <MolWeight> (279)
254.24256

>  <Cat> (279)
S1504

>  <Name> (279)
Dyphylline

>  <Synonyms> (279)
Diprophylline

>  <Target> (279)
PDE

>  <Form> (279)
free base

>  <CAS> (279)
479-18-5

>  <URL> (279)
http://selleckchem.com/products/Dyphylline(Dilor).html

$$$$
AZACTAM (aztreonam).cdx
csChFnd80/01132616052D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.5792    3.3765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5792    1.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    1.9765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    3.3765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5927    4.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9657    4.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927    0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9657    0.9900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9557    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9523    1.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    5.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.7794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    6.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854    5.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6806    5.5733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854    7.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    5.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    4.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.1505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328    6.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428    5.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6854    7.9877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1180    9.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854   10.1420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8528    9.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449    9.7503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  1  5  1  1  0  0  0
  4  6  1  6  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  5  1  0  0  0  0
 15 16  2  0  0  0  0
 14 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 17  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (280)
307

>  <Formula> (280)
C13H17N5O8S2

>  <MolWeight> (280)
435.43278

>  <Cat> (280)
S1505

>  <Name> (280)
Aztreonam

>  <Synonyms> (280)
SQ 26776

>  <Target> (280)
Antibiotics,Bacterial

>  <Form> (280)
free base

>  <CAS> (280)
78110-38-0

>  <URL> (280)
http://selleckchem.com/products/Aztreonam(Azactam).html

$$$$
CIALIS (tadalafil).cdx
csChFnd80/01132616052D

 30 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.8157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.9831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    7.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    8.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6089    7.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1783    8.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3554    9.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9631    9.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.2157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408    0.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
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>  <Mol_ID> (281)
308

>  <Formula> (281)
C22H19N3O4

>  <MolWeight> (281)
389.40396

>  <Cat> (281)
S1512

>  <Name> (281)
Tadalafil (IC351)

>  <Synonyms> (281)
IC351

>  <Target> (281)
PDE

>  <Form> (281)
free base

>  <CAS> (281)
171596-29-5

>  <URL> (281)
http://selleckchem.com/products/Tadalafil(Cialis).html

$$$$
SB 939.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (282)
310

>  <Formula> (282)
C20H30N4O2

>  <MolWeight> (282)
358.4778

>  <Cat> (282)
S1515

>  <Name> (282)
Pracinostat (SB939)

>  <Synonyms> (282)
N/A

>  <Target> (282)
Apoptosis related,HDAC

>  <Form> (282)
free base

>  <CAS> (282)
929016-96-6

>  <URL> (282)
http://selleckchem.com/products/SB939.html

$$$$
P529.cdx
csChFnd80/01132616052D

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311

>  <Formula> (283)
C24H22O6

>  <MolWeight> (283)
406.42788

>  <Cat> (283)
S2238

>  <Name> (283)
Palomid 529 (P529)

>  <Synonyms> (283)
SG 00529

>  <Target> (283)
mTOR

>  <Form> (283)
free base

>  <CAS> (283)
914913-88-5

>  <URL> (283)
http://selleckchem.com/products/Palomid-529-P529.html

$$$$
XL-765.cdx
csChFnd80/01132616052D

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312

>  <Formula> (284)
C31H29N5O6S

>  <MolWeight> (284)
599.65686

>  <Cat> (284)
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>  <Name> (284)
Voxtalisib (XL765) Analogue

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SAR245409

>  <Target> (284)
mTOR,PI3K

>  <Form> (284)
free base

>  <CAS> (284)
1349796-36-6

>  <URL> (284)
http://selleckchem.com/products/XL765(SAR245409).html

$$$$
AT7519.cdx
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M  END
>  <Mol_ID> (285)
313

>  <Formula> (285)
C16H17Cl2N5O2

>  <MolWeight> (285)
382.24448

>  <Cat> (285)
S1524

>  <Name> (285)
AT7519

>  <Synonyms> (285)
N/A

>  <Target> (285)
Apoptosis related,CDK,GSK-3

>  <Form> (285)
Free Base

>  <CAS> (285)
844442-38-2

>  <URL> (285)
http://selleckchem.com/products/AT7519.html

$$$$
MK-1775.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (286)
314

>  <Formula> (286)
C27H32N8O2

>  <MolWeight> (286)
500.59538

>  <Cat> (286)
S1525

>  <Name> (286)
Adavosertib (MK-1775)

>  <Synonyms> (286)
AZD1775

>  <Target> (286)
Wee1

>  <Form> (286)
free base

>  <CAS> (286)
955365-80-7

>  <URL> (286)
http://selleckchem.com/products/MK-1775.html

$$$$
AC220.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (287)
315

>  <Formula> (287)
C29H32N6O4S

>  <MolWeight> (287)
560.66718

>  <Cat> (287)
S1526

>  <Name> (287)
Quizartinib (AC220)

>  <Synonyms> (287)
N/A

>  <Target> (287)
Apoptosis related,FLT3,Target Protein Ligand

>  <Form> (287)
free base

>  <CAS> (287)
950769-58-1

>  <URL> (287)
http://selleckchem.com/products/AC-220.html

$$$$
s4075.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (288)
316

>  <Formula> (288)
C10H8N2O2S2Zn

>  <MolWeight> (288)
317.70272

>  <Cat> (288)
S4075

>  <Name> (288)
Zinc Pyrithione

>  <Synonyms> (288)
OM-1563

>  <Target> (288)
Fungal,Proton Pump

>  <Form> (288)
free base

>  <CAS> (288)
13463-41-7

>  <URL> (288)
http://selleckchem.com/products/zinc-pyrithione.html

$$$$
A-966492.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (289)
317

>  <Formula> (289)
C18H17FN4O

>  <MolWeight> (289)
324.3521832

>  <Cat> (289)
S2197

>  <Name> (289)
A-966492

>  <Synonyms> (289)
N/A

>  <Target> (289)
PARP

>  <Form> (289)
free base

>  <CAS> (289)
934162-61-5

>  <URL> (289)
http://selleckchem.com/products/A-966492.html

$$$$
Hesperadin .cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (290)
318

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C29H32N4O3S

>  <MolWeight> (290)
516.65438

>  <Cat> (290)
S1529

>  <Name> (290)
Hesperadin

>  <Synonyms> (290)
N/A

>  <Target> (290)
Aurora Kinase

>  <Form> (290)
free base

>  <CAS> (290)
422513-13-1

>  <URL> (290)
http://selleckchem.com/products/Hesperadin.html

$$$$
BIX02188.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (291)
319

>  <Formula> (291)
C26H26N4O2

>  <MolWeight> (291)
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S1530

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BIX 02188

>  <Synonyms> (291)
N/A

>  <Target> (291)
MEK

>  <Form> (291)
free base

>  <CAS> (291)
1094614-84-2

>  <URL> (291)
http://selleckchem.com/products/BIX-02188.html

$$$$
Darifenacin hydrobromide.cdx
csChFnd80/01132616052D

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322

>  <Formula> (292)
C28H31BrN2O2

>  <MolWeight> (292)
507.46194

>  <Cat> (292)
S3144

>  <Name> (292)
Darifenacin HBr

>  <Synonyms> (292)
UK-88525

>  <Target> (292)
AChR

>  <Form> (292)
HBr

>  <CAS> (292)
133099-07-7

>  <URL> (292)
http://selleckchem.com/products/darifenacin-hydrobromide.html

$$$$
2-Thiouracil.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (293)
323

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C4H4N2OS

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128.15236

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S3100

>  <Name> (293)
2-Thiouracil

>  <Synonyms> (293)
Deracil,Thiouracil

>  <Target> (293)
Hydroxylase

>  <Form> (293)
free base

>  <CAS> (293)
141-90-2

>  <URL> (293)
http://selleckchem.com/products/2-thiouracil.html

$$$$
AZD7762.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (294)
324

>  <Formula> (294)
C17H19FN4O2S

>  <MolWeight> (294)
362.4217632

>  <Cat> (294)
S1532

>  <Name> (294)
AZD7762

>  <Synonyms> (294)
N/A

>  <Target> (294)
Chk

>  <Form> (294)
free base

>  <CAS> (294)
860352-01-8

>  <URL> (294)
http://selleckchem.com/products/AZD7762.html

$$$$
R406 free base.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (295)
325

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C22H23FN6O5

>  <MolWeight> (295)
470.4536232

>  <Cat> (295)
S1533

>  <Name> (295)
R406 (free base)

>  <Synonyms> (295)
N/A

>  <Target> (295)
Apoptosis related,FLT3,Syk

>  <Form> (295)
free base

>  <CAS> (295)
841290-80-0

>  <URL> (295)
http://selleckchem.com/products/R406(free-base).html

$$$$
DMXAA.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (296)
326

>  <Formula> (296)
C17H14O4

>  <MolWeight> (296)
282.29066

>  <Cat> (296)
S1537

>  <Name> (296)
Vadimezan (ASA404)

>  <Synonyms> (296)
NSC 640488, DMXAA

>  <Target> (296)
Antiviral,IFN,STING,TNF-alpha,VDA

>  <Form> (296)
free base

>  <CAS> (296)
117570-53-3

>  <URL> (296)
http://selleckchem.com/products/DMXAA(ASA404).html

$$$$
Febuxostat.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (297)
327

>  <Formula> (297)
C16H16N2O3S

>  <MolWeight> (297)
316.37484

>  <Cat> (297)
S1547

>  <Name> (297)
Febuxostat

>  <Synonyms> (297)
TMX 67, TEI-6720

>  <Target> (297)
ROS

>  <Form> (297)
free base

>  <CAS> (297)
144060-53-7

>  <URL> (297)
http://selleckchem.com/products/Febuxostat(Uloric).html

$$$$
Dapagliflozin (BMS-512148).cdx
csChFnd80/01132616052D

 28 30  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (298)
328

>  <Formula> (298)
C21H25ClO6

>  <MolWeight> (298)
408.8726

>  <Cat> (298)
S1548

>  <Name> (298)
Dapagliflozin (BMS-512148)

>  <Synonyms> (298)
BMS-512148

>  <Target> (298)
SGLT

>  <Form> (298)
free base

>  <CAS> (298)
461432-26-8

>  <URL> (298)
http://selleckchem.com/products/Dapagliflozin.html

$$$$
Pimobendan.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (299)
329

>  <Formula> (299)
C19H18N4O2

>  <MolWeight> (299)
334.37182

>  <Cat> (299)
S1550

>  <Name> (299)
Pimobendan

>  <Synonyms> (299)
UD-CG 115 BS

>  <Target> (299)
PDE

>  <Form> (299)
free base

>  <CAS> (299)
74150-27-9

>  <URL> (299)
http://selleckchem.com/products/Pimobendan(Vetmedin).html

$$$$
Azelastine hydrochloride.cdx
csChFnd80/01132616052D

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (300)
331

>  <Formula> (300)
C22H25Cl2N3O

>  <MolWeight> (300)
418.3594

>  <Cat> (300)
S2552

>  <Name> (300)
Azelastine HCl

>  <Synonyms> (300)
N/A

>  <Target> (300)
Histamine Receptor

>  <Form> (300)
Hydrochloride

>  <CAS> (300)
79307-93-0

>  <URL> (300)
http://selleckchem.com/products/azelastine.html

$$$$
Clarithromycin.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (301)
332

>  <Formula> (301)
C38H69NO13

>  <MolWeight> (301)
747.95336

>  <Cat> (301)
S2555

>  <Name> (301)
Clarithromycin

>  <Synonyms> (301)
A-56268

>  <Target> (301)
P450 (e.g. CYP17)

>  <Form> (301)
free base

>  <CAS> (301)
81103-11-9

>  <URL> (301)
http://selleckchem.com/products/clarithromycin.html

$$$$
AZD 8055.cdx
csChFnd80/01132616052D

 34 38  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (302)
333

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AZD8055

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N/A

>  <Target> (302)
Apoptosis related,Autophagy,mTOR

>  <Form> (302)
free base

>  <CAS> (302)
1009298-09-2

>  <URL> (302)
http://selleckchem.com/products/AZD8055.html

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EX527.cdx
csChFnd80/01132616052D

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334

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C13H13ClN2O

>  <MolWeight> (303)
248.70812

>  <Cat> (303)
S1541

>  <Name> (303)
Selisistat (EX 527)

>  <Synonyms> (303)
SEN0014196

>  <Target> (303)
Sirtuin

>  <Form> (303)
free base

>  <CAS> (303)
49843-98-3

>  <URL> (303)
http://selleckchem.com/products/EX-527.html

$$$$
PHT-427.cdx
csChFnd80/01132616052D

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335

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C20H31N3O2S2

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S1556

>  <Name> (304)
PHT-427

>  <Synonyms> (304)
CS-0223

>  <Target> (304)
Akt,PDPK1

>  <Form> (304)
free base

>  <CAS> (304)
1191951-57-1

>  <URL> (304)
http://selleckchem.com/products/PHT-427.html

$$$$
Ampicillin sodium.cdx
csChFnd80/01132616052D

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336

>  <Formula> (305)
C16H18N3NaO4S

>  <MolWeight> (305)
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>  <Cat> (305)
S3170

>  <Name> (305)
Ampicillin sodium

>  <Synonyms> (305)
D-(-)-¦Á-Aminobenzylpenicillin sodium salt

>  <Target> (305)
Antibiotics,Antibiotics for Mammalian Cell Culture,Selection Antibiotics for Transfected Cell

>  <Form> (305)
Sodium

>  <CAS> (305)
69-52-3

>  <URL> (305)
http://selleckchem.com/products/ampicillin-sodium.html

$$$$
KRN633.cdx
csChFnd80/01132616052D

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337

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C20H21ClN4O4

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>  <Cat> (306)
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>  <Name> (306)
KRN 633

>  <Synonyms> (306)
N/A

>  <Target> (306)
VEGFR

>  <Form> (306)
free base

>  <CAS> (306)
286370-15-8

>  <URL> (306)
http://selleckchem.com/products/KRN-633.html

$$$$
AT7867.cdx
csChFnd80/01132616052D

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N/A

>  <Target> (307)
Akt,S6 Kinase

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free base

>  <CAS> (307)
857531-00-1

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S1561

>  <Name> (308)
BMS-777607

>  <Synonyms> (308)
BMS 817378

>  <Target> (308)
Axl,c-Met,RON,Tyro3

>  <Form> (308)
free base

>  <CAS> (308)
1025720-94-8

>  <URL> (308)
http://selleckchem.com/products/BMS-777607.html

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340

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C24H18F2N2O5

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>  <Cat> (309)
S1565

>  <Name> (309)
Lumacaftor (VX-809)

>  <Synonyms> (309)
VRT 826809

>  <Target> (309)
CFTR

>  <Form> (309)
free base

>  <CAS> (309)
936727-05-8

>  <URL> (309)
http://selleckchem.com/products/VX-809.html

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ALVESCO (ciclesonide).cdx
csChFnd80/01132616052D

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341

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C13H11N3O4

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S1567

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Pomalidomide (CC-4047)

>  <Synonyms> (310)
CC-4047

>  <Target> (310)
Apoptosis related,E3 Ligase ,E3 ligase Ligand,TNF-alpha

>  <Form> (310)
free base

>  <CAS> (310)
19171-19-8

>  <URL> (310)
http://selleckchem.com/products/Pomalidomide(CC-4047).html

$$$$
PD318088.cdx
csChFnd80/01132616052D

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PD318088

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N/A

>  <Target> (311)
MEK

>  <Form> (311)
free base

>  <CAS> (311)
391210-00-7

>  <URL> (311)
http://selleckchem.com/products/PD318088.html

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M  END
>  <Mol_ID> (312)
343

>  <Formula> (312)
C21H21NO2S

>  <MolWeight> (312)
351.46194

>  <Cat> (312)
S1569

>  <Name> (312)
Tazarotene

>  <Synonyms> (312)
AGN190168

>  <Target> (312)
Retinoid Receptor

>  <Form> (312)
free base

>  <CAS> (312)
118292-40-3

>  <URL> (312)
http://selleckchem.com/products/Tazarotene(Avage).html

$$$$
KU-60019.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (313)
344

>  <Formula> (313)
C30H33N3O5S

>  <MolWeight> (313)
547.66512

>  <Cat> (313)
S1570

>  <Name> (313)
KU-60019

>  <Synonyms> (313)
N/A

>  <Target> (313)
ATM/ATR

>  <Form> (313)
free base

>  <CAS> (313)
925701-49-1

>  <URL> (313)
http://selleckchem.com/products/KU-60019.html

$$$$
BS-181.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (314)
345

>  <Formula> (314)
C22H33ClN6

>  <MolWeight> (314)
416.99062

>  <Cat> (314)
S1572

>  <Name> (314)
BS-181 HCl

>  <Synonyms> (314)
N/A

>  <Target> (314)
CDK

>  <Form> (314)
Hydrochloride

>  <CAS> (314)
1397219-81-6

>  <URL> (314)
http://selleckchem.com/products/BS-181.html

$$$$
Fasudil HCl.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (315)
346

>  <Formula> (315)
C14H18ClN3O2S

>  <MolWeight> (315)
327.82962

>  <Cat> (315)
S1573

>  <Name> (315)
Fasudil (HA-1077) HCl

>  <Synonyms> (315)
AT-877,HA-1077 HCl

>  <Target> (315)
Autophagy,Calcium Channel,MLCK,PKA,PKC,PKG,Rho,ROCK

>  <Form> (315)
Hydrochloride

>  <CAS> (315)
105628-07-7

>  <URL> (315)
http://selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (316)
347

>  <Formula> (316)
C31H37N5O3

>  <MolWeight> (316)
527.65718

>  <Cat> (316)
S1574

>  <Name> (316)
Doramapimod (BIRB 796)

>  <Synonyms> (316)
N/A

>  <Target> (316)
JNK,p38 MAPK,Raf,Src

>  <Form> (316)
free base

>  <CAS> (316)
285983-48-4

>  <URL> (316)
http://selleckchem.com/products/BIRB-796-(Doramapimod).html

$$$$
Tie 2k inase inhibitor.cdx
csChFnd80/01132616052D

 32 36  0  0  0  0  0  0  0  0999 V2000
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 10  2  1  0  0  0  0
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M  END
>  <Mol_ID> (317)
348

>  <Formula> (317)
C26H21N3O2S

>  <MolWeight> (317)
439.52884

>  <Cat> (317)
S1577

>  <Name> (317)
Tie2 kinase inhibitor

>  <Synonyms> (317)
N/A

>  <Target> (317)
Tie-2

>  <Form> (317)
free base

>  <CAS> (317)
948557-43-5

>  <URL> (317)
http://selleckchem.com/products/Tie2-kinase-inhibitor.html

$$$$
Candesartan.cdx
csChFnd80/01132616052D

 33 37  0  0  0  0  0  0  0  0999 V2000
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 12  7  1  0  0  0  0
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M  END
>  <Mol_ID> (318)
349

>  <Formula> (318)
C24H20N6O3

>  <MolWeight> (318)
440.454

>  <Cat> (318)
S1578

>  <Name> (318)
Candesartan (CV-11974)

>  <Synonyms> (318)
CV-11974

>  <Target> (318)
Angiotensin Receptor

>  <Form> (318)
free base

>  <CAS> (318)
139481-59-7

>  <URL> (318)
http://selleckchem.com/products/Candesartan(Atacand).html

$$$$
Altrenogest.cdx
csChFnd80/01132616052D

 25 28  0  0  0  0  0  0  0  0999 V2000
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 10  5  2  0  0  0  0
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M  END
>  <Mol_ID> (319)
350

>  <Formula> (319)
C21H26O2

>  <MolWeight> (319)
310.42994

>  <Cat> (319)
S3167

>  <Name> (319)
Altrenogest

>  <Synonyms> (319)
A35957, RU2267,R2267

>  <Target> (319)
Estrogen/progestogen Receptor

>  <Form> (319)
free base

>  <CAS> (319)
850-52-2

>  <URL> (319)
http://selleckchem.com/products/altrenogest.html

$$$$
Apixaban.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (320)
351

>  <Formula> (320)
C25H25N5O4

>  <MolWeight> (320)
459.4971

>  <Cat> (320)
S1593

>  <Name> (320)
Apixaban (BMS 562247-01)

>  <Synonyms> (320)
BMS 562247-01

>  <Target> (320)
Factor Xa

>  <Form> (320)
free base

>  <CAS> (320)
503612-47-3

>  <URL> (320)
http://selleckchem.com/products/Apixaban(BMS-562247-01).html

$$$$
Semagacestat.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (321)
352

>  <Formula> (321)
C19H27N3O4

>  <MolWeight> (321)
361.43538

>  <Cat> (321)
S1594

>  <Name> (321)
Semagacestat (LY450139)

>  <Synonyms> (321)
N/A

>  <Target> (321)
Beta Amyloid,Notch,Secretase

>  <Form> (321)
free base

>  <CAS> (321)
425386-60-3

>  <URL> (321)
http://selleckchem.com/products/Semagacestat(LY450139).html

$$$$
Reserpine.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (322)
353

>  <Formula> (322)
C33H40N2O9

>  <MolWeight> (322)
608.6787

>  <Cat> (322)
S1601

>  <Name> (322)
Reserpine

>  <Synonyms> (322)
N/A

>  <Target> (322)
VMAT

>  <Form> (322)
free base

>  <CAS> (322)
50-55-5

>  <URL> (322)
http://selleckchem.com/products/Reserpine.html

$$$$

csChFnd80/01132616052D

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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 17 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 17  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
M  END
>  <Mol_ID> (323)
354

>  <Formula> (323)
C27H30Cl2F2N6O

>  <MolWeight> (323)
563.4695064

>  <Cat> (323)
S2686

>  <Name> (323)
NVP-BSK805 2HCl

>  <Synonyms> (323)
BSK805

>  <Target> (323)
JAK

>  <Form> (323)
HCl

>  <CAS> (323)
1092499-93-8 (free base)

>  <URL> (323)
http://selleckchem.com/products/nvp-bsk805.html

$$$$
Furosemide.cdx
csChFnd80/01132616052D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0240    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    9.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413   11.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413   11.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7087    9.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  2  0  0  0  0
  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21  9  1  0  0  0  0
M  END
>  <Mol_ID> (324)
355

>  <Formula> (324)
C12H11ClN2O5S

>  <MolWeight> (324)
330.74414

>  <Cat> (324)
S1603

>  <Name> (324)
Furosemide (NSC 269420)

>  <Synonyms> (324)
NSC 269420

>  <Target> (324)
NKCC

>  <Form> (324)
free base

>  <CAS> (324)
54-31-9

>  <URL> (324)
http://selleckchem.com/products/Furosemide(Lasix).html

$$$$
CEFDINIR (cefdinir).cdx
csChFnd80/01132616052D

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.8404    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8404    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2652    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2652    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    4.8927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4404    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4735    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6817    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2610    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8446    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538    1.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8404    5.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    5.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    6.2878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    4.7646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    3.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    2.5117    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  8 14  2  0  0  0  0
  1 15  1  6  0  0  0
  7 16  1  6  0  0  0
  7 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 21  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (325)
356

>  <Formula> (325)
C14H13N5O5S2

>  <MolWeight> (325)
395.41352

>  <Cat> (325)
S1605

>  <Name> (325)
Cefdinir

>  <Synonyms> (325)
FK 482, PD 134393, CI-983

>  <Target> (325)
Antibiotics,Bacterial

>  <Form> (325)
free base

>  <CAS> (325)
91832-40-5

>  <URL> (325)
http://selleckchem.com/products/Cefdinir(Omnicef).html

$$$$
LOTRIMIN (clotrimazole).cdx
csChFnd80/01132616052D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    3.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9753    3.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653    4.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029    5.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507    6.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607    5.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    3.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622    5.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147    5.8059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248    4.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    3.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (326)
357

>  <Formula> (326)
C22H17ClN2

>  <MolWeight> (326)
344.83678

>  <Cat> (326)
S1606

>  <Name> (326)
Clotrimazole

>  <Synonyms> (326)
BAY b 5097, FB 5097

>  <Target> (326)
Antineoplastic and Immunosuppressive Antibiotics,Fungal

>  <Form> (326)
free base

>  <CAS> (326)
23593-75-1

>  <URL> (326)
http://selleckchem.com/products/Clotrimazole(Canesten).html

$$$$
MAXALT (rizatriptan benzoate).cdx
csChFnd80/01132616052D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.2471    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    3.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471    2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471    2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3471    3.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7165    3.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628    5.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5839    5.8061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7533    2.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0801    3.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1169    2.4084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4438    2.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8269    1.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9930    5.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9930    4.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054    3.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4179    4.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4179    5.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054    6.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054    2.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4137    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9972    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (327)
358

>  <Formula> (327)
C22H25N5O2

>  <MolWeight> (327)
391.4662

>  <Cat> (327)
S1607

>  <Name> (327)
Rizatriptan Benzoate

>  <Synonyms> (327)
MK-462 Benzoate

>  <Target> (327)
5-HT Receptor

>  <Form> (327)
Benzoate

>  <CAS> (327)
145202-66-0

>  <URL> (327)
http://selleckchem.com/products/Rizatriptan-Benzoate(Maxalt).html

$$$$
MESTINON (pyridostigmine bromide).cdx
csChFnd80/01132616052D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0664    4.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.7463    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4955    4.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (328)
359

>  <Formula> (328)
C9H13BrN2O2

>  <MolWeight> (328)
261.11572

>  <Cat> (328)
S1608

>  <Name> (328)
Pyridostigmine Bromide

>  <Synonyms> (328)
N/A

>  <Target> (328)
AChR

>  <Form> (328)
Bromide

>  <CAS> (328)
101-26-8

>  <URL> (328)
http://selleckchem.com/products/Pyridostigmine-Bromide(Mestinon).html

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/01132616052D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8059    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2040    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5096    5.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8610    5.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 19  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  9 33  1  1  0  0  0
 11 34  1  6  0  0  0
M  END
>  <Mol_ID> (329)
362

>  <Formula> (329)
C29H35NO2

>  <MolWeight> (329)
429.5937

>  <Cat> (329)
S2606

>  <Name> (329)
Mifepristone (RU486)

>  <Synonyms> (329)
RU486, C-1073, RU 38486, RU-486, Mifegyne

>  <Target> (329)
Apoptosis related,Autophagy,Bcl-2,Estrogen/progestogen Receptor,Glucocorticoid Receptor

>  <Form> (329)
free base

>  <CAS> (329)
84371-65-3

>  <URL> (329)
http://selleckchem.com/products/Mifepristone(Mifeprex).html

$$$$
RILUZOLE (riluzole).cdx
csChFnd80/01132616052D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.5495    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0908    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6033    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6908    0.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (330)
363

>  <Formula> (330)
C8H5F3N2OS

>  <MolWeight> (330)
234.1983096

>  <Cat> (330)
S1614

>  <Name> (330)
Riluzole (PK 26124)

>  <Synonyms> (330)
RP-54274, PK 26124

>  <Target> (330)
GluR,Sodium Channel

>  <Form> (330)
free base

>  <CAS> (330)
1744-22-5

>  <URL> (330)
http://selleckchem.com/products/Riluzole(Rilutek).html

$$$$
Artemether.cdx
csChFnd80/01132616052D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.4620    6.4729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4620    5.0729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6745    4.3729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8869    5.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745    7.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3675    7.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026    7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0026    4.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6745    8.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7923    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0268    4.0105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    6.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620    6.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    3.2101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446    2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620    7.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  6 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  3  1  0  0  0  0
  3 16  1  6  0  0  0
  9 17  1  0  0  0  0
  2 18  1  6  0  0  0
 17 18  1  0  0  0  0
  9 19  1  1  0  0  0
 11 20  1  1  0  0  0
 15 21  1  1  0  0  0
 14 22  1  1  0  0  0
 22 23  1  0  0  0  0
  1 24  1  6  0  0  0
M  END
>  <Mol_ID> (331)
364

>  <Formula> (331)
C16H26O5

>  <MolWeight> (331)
298.37464

>  <Cat> (331)
S2264

>  <Name> (331)
Artemether

>  <Synonyms> (331)
SM-224, CGP 56696

>  <Target> (331)
ADC Cytotoxin,Anti-infection

>  <Form> (331)
free base

>  <CAS> (331)
71963-77-4

>  <URL> (331)
http://selleckchem.com/products/Artemether(SM-224).html

$$$$
SULLA (sulfameter).cdx
csChFnd80/01132616052D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2496    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    3.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496    3.1224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6447    1.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3423    3.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (332)
365

>  <Formula> (332)
C11H12N4O3S

>  <MolWeight> (332)
280.30298

>  <Cat> (332)
S1618

>  <Name> (332)
Sulfameter

>  <Synonyms> (332)
N/A

>  <Target> (332)
Bacterial

>  <Form> (332)
free base

>  <CAS> (332)
651-06-9

>  <URL> (332)
http://selleckchem.com/products/Sulfameter(Bayrena).html

$$$$
FERNISONE (prednisone).cdx
csChFnd80/01132616052D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2308    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 17 25  1  1  0  0  0
 17 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (333)
367

>  <Formula> (333)
C21H26O5

>  <MolWeight> (333)
358.42814

>  <Cat> (333)
S1622

>  <Name> (333)
Prednisone (NSC-10023)

>  <Synonyms> (333)
Adasone,NSC-10023

>  <Target> (333)
Glucocorticoid Receptor,Immunology & Inflammation related

>  <Form> (333)
free base

>  <CAS> (333)
53-03-2

>  <URL> (333)
http://selleckchem.com/products/Prednisone.html

$$$$
ALESSE (ethinyl estradiol).cdx
csChFnd80/01132616052D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3065    5.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
  9 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 17 24  1  6  0  0  0
 24 25  3  0  0  0  0
M  END
>  <Mol_ID> (334)
368

>  <Formula> (334)
C20H24O2

>  <MolWeight> (334)
296.40336

>  <Cat> (334)
S1625

>  <Name> (334)
Ethinyl Estradiol

>  <Synonyms> (334)
N/A

>  <Target> (334)
Estrogen/progestogen Receptor

>  <Form> (334)
free base

>  <CAS> (334)
57-63-6

>  <URL> (334)
http://selleckchem.com/products/Ethinyl-Estradiol.html

$$$$
Naproxen sodium.cdx
csChFnd80/01132616052D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0976    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 13 18  1  6  0  0  0
M  END
>  <Mol_ID> (335)
369

>  <Formula> (335)
C14H13NaO3

>  <MolWeight> (335)
252.24099

>  <Cat> (335)
S1626

>  <Name> (335)
Naproxen Sodium

>  <Synonyms> (335)
RS-3650

>  <Target> (335)
COX

>  <Form> (335)
Sodium Salt

>  <CAS> (335)
26159-34-2

>  <URL> (335)
http://selleckchem.com/products/Naproxen-Sodium(Aleve).html

$$$$
ALINIA (nitazoxanide).cdx
csChFnd80/01132616052D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2040    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7693    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3999    4.1899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3368    5.7555    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5167    6.8842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3852    5.9938    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (336)
370

>  <Formula> (336)
C12H9N3O5S

>  <MolWeight> (336)
307.28196

>  <Cat> (336)
S1627

>  <Name> (336)
Nitazoxanide (NSC 697855)

>  <Synonyms> (336)
NTZ, NSC 697855

>  <Target> (336)
Autophagy,Influenza Virus,mTOR,Serotonin Transporter

>  <Form> (336)
free base

>  <CAS> (336)
55981-09-4

>  <URL> (336)
http://selleckchem.com/products/Nitazoxanide(Alinia).html

$$$$
ALLERNAZE (triamcinolone acetonide).cdx
csChFnd80/01132616052D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4563    6.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119    7.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 26  1  6  0  0  0
 17 28  1  6  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 23 33  2  0  0  0  0
M  END
>  <Mol_ID> (337)
371

>  <Formula> (337)
C24H31FO6

>  <MolWeight> (337)
434.4977432

>  <Cat> (337)
S1628

>  <Name> (337)
Triamcinolone Acetonide

>  <Synonyms> (337)
N/A

>  <Target> (337)
Glucocorticoid Receptor

>  <Form> (337)
free base

>  <CAS> (337)
76-25-5

>  <URL> (337)
http://selleckchem.com/products/Triamcinolone-Acetonide.html

$$$$
ALLI (orlistat).cdx
csChFnd80/01132616052D

 35 35  0  0  0  0  0  0  0  0999 V2000
    7.0267    6.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    5.3121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4316    5.3121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4316    6.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    7.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4216    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    4.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7739    4.6845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1362    6.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4885    6.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8508    7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2031    8.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5655    9.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9178    9.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2801   11.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6324   11.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9948   12.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3471   13.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7094   14.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7638    3.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1161    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4785    5.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1061    3.0669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4015    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3914    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7437    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4583    3.4293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4483    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8006    2.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  1  0  0  0
  2  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 28  1  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
>  <Mol_ID> (338)
372

>  <Formula> (338)
C29H53NO5

>  <MolWeight> (338)
495.73482

>  <Cat> (338)
S1629

>  <Name> (338)
Orlistat (Ro 18-0647)

>  <Synonyms> (338)
Tetrahydrolipstatin,Ro 18-0647

>  <Target> (338)
Apoptosis related,Fatty Acid Synthase,Lipase

>  <Form> (338)
free base

>  <CAS> (338)
96829-58-2

>  <URL> (338)
http://selleckchem.com/products/Orlistat(Alli).html

$$$$
ALLOPURINOL (allopurinol).cdx
csChFnd80/01132616052D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (339)
373

>  <Formula> (339)
C5H4N4O

>  <MolWeight> (339)
136.11146

>  <Cat> (339)
S1630

>  <Name> (339)
Allopurinol

>  <Synonyms> (339)
N/A

>  <Target> (339)
ROS

>  <Form> (339)
Free Base

>  <CAS> (339)
315-30-0

>  <URL> (339)
http://selleckchem.com/products/Allopurinol(Zyloprim).html

$$$$
ALOPRIM (allopurinol sodium).cdx
csChFnd80/01132616052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834    3.2220    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (340)
374

>  <Formula> (340)
C5H4N4NaO+

>  <MolWeight> (340)
159.10123

>  <Cat> (340)
S1631

>  <Name> (340)
Allopurinol Sodium

>  <Synonyms> (340)
N/A

>  <Target> (340)
ROS

>  <Form> (340)
Sodium Salt

>  <CAS> (340)
17795-21-0

>  <URL> (340)
http://selleckchem.com/products/Allopurinol-Sodium(Aloprim).html

$$$$
ACCOLATE (zafirlukast).cdx
csChFnd80/01132616052D

 41 45  0  0  0  0  0  0  0  0999 V2000
    9.3726    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3726    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7041    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5270    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7041    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395    3.8571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230    3.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    1.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    3.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    1.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1352    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1352    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4998    5.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4366    4.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8060    4.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2386    5.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3019    6.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9325    6.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9989    7.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4300    8.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6033    6.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5368    5.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0344    7.4081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3991    7.6982    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.7514    8.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6991    8.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0991    6.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7413    7.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0936    7.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4560    8.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4660    9.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1137    9.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1272   10.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
  7 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
 33 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 33  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Mol_ID> (341)
375

>  <Formula> (341)
C31H33N3O6S

>  <MolWeight> (341)
575.67522

>  <Cat> (341)
S1633

>  <Name> (341)
Zafirlukast (ICI-204219)

>  <Synonyms> (341)
ICI-204219

>  <Target> (341)
LTR

>  <Form> (341)
free base

>  <CAS> (341)
107753-78-6

>  <URL> (341)
http://selleckchem.com/products/Zafirlukast(Accolate).html

$$$$
ACHES-N-PAIN (ibuprofen).cdx
csChFnd80/01132616052D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (342)
376

>  <Formula> (342)
C13H18O2

>  <MolWeight> (342)
206.28082

>  <Cat> (342)
S1638

>  <Name> (342)
Ibuprofen (NSC 256857)

>  <Synonyms> (342)
Dolgesic,NSC 256857

>  <Target> (342)
COX

>  <Form> (342)
free base

>  <CAS> (342)
15687-27-1

>  <URL> (342)
http://selleckchem.com/products/Ibuprofen(Advil).html

$$$$
ALBENZA (albendazole).cdx
csChFnd80/01132616052D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8329    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5049    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9000    2.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5976    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (343)
377

>  <Formula> (343)
C12H15N3O2S

>  <MolWeight> (343)
265.3314

>  <Cat> (343)
S1640

>  <Name> (343)
Albendazole (SKF-62979)

>  <Synonyms> (343)
SKF-62979

>  <Target> (343)
ADC Cytotoxin,Microtubule Associated

>  <Form> (343)
free base

>  <CAS> (343)
54965-21-8

>  <URL> (343)
http://selleckchem.com/products/Albendazole(Albenza).html

$$$$
ALDOCLOR-250 (chlorothiazide).cdx
csChFnd80/01132616052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7580    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  2  0  0  0  0
  7 16  2  0  0  0  0
  7 17  2  0  0  0  0
M  END
>  <Mol_ID> (344)
378

>  <Formula> (344)
C7H6ClN3O4S2

>  <MolWeight> (344)
295.72324

>  <Cat> (344)
S1641

>  <Name> (344)
Chlorothiazide

>  <Synonyms> (344)
N/A

>  <Target> (344)
Others

>  <Form> (344)
free base

>  <CAS> (344)
58-94-6

>  <URL> (344)
http://selleckchem.com/products/Chlorothiazide(Diuril).html

$$$$
ACTIGALL (ursodiol).cdx
csChFnd80/01132616052D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    7.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3896    6.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500    5.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7065    6.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6669    5.2869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1028    7.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  5 18  1  1  0  0  0
  4 19  1  1  0  0  0
  8 20  1  1  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
  2 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 23 27  1  6  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 17 23  1  0  0  0  0
 17 33  1  6  0  0  0
M  END
>  <Mol_ID> (345)
379

>  <Formula> (345)
C24H40O4

>  <MolWeight> (345)
392.572

>  <Cat> (345)
S1643

>  <Name> (345)
Ursodiol

>  <Synonyms> (345)
Ursodeoxycholic acid, UDCA

>  <Target> (345)
FXR

>  <Form> (345)
free base

>  <CAS> (345)
128-13-2

>  <URL> (345)
http://selleckchem.com/products/Ursodiol(Actigal).html

$$$$
ACTIN-N (nitrofurazone).cdx
csChFnd80/01132616052D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3950    2.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586    1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650    2.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732    3.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    3.2282    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0173    2.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073    1.9799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3596    2.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3495    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7018    1.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9872    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3471    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8690    4.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
M  END
>  <Mol_ID> (346)
380

>  <Formula> (346)
C6H6N4O4

>  <MolWeight> (346)
198.13624

>  <Cat> (346)
S1644

>  <Name> (346)
Nitrofural

>  <Synonyms> (346)
Nitrofurazone

>  <Target> (346)
Anti-infection

>  <Form> (346)
free base

>  <CAS> (346)
59-87-0

>  <URL> (346)
http://selleckchem.com/products/Nitrofurazone(ACTIN-N).html

$$$$
ACTRON (ketoprofen).cdx
csChFnd80/01132616052D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (347)
381

>  <Formula> (347)
C16H14O3

>  <MolWeight> (347)
254.28056

>  <Cat> (347)
S1645

>  <Name> (347)
Ketoprofen

>  <Synonyms> (347)
RP-19583

>  <Target> (347)
COX

>  <Form> (347)
free base

>  <CAS> (347)
22071-15-4

>  <URL> (347)
http://selleckchem.com/products/Ketoprofen(Actron).html

$$$$
Adenosine.cdx
csChFnd80/01132616052D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6157    3.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.7240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6943    1.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0866    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6561    2.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1287    3.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    2.7773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608    0.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730    3.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4463    4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393    5.0394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2582    3.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471    2.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946    3.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8678    4.4108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6937    5.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667    6.5665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  1  0  0  0
  5  7  1  1  0  0  0
  3  8  1  6  0  0  0
  4  9  1  6  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (348)
382

>  <Formula> (348)
C10H13N5O4

>  <MolWeight> (348)
267.24132

>  <Cat> (348)
S1647

>  <Name> (348)
Adenosine

>  <Synonyms> (348)
N/A

>  <Target> (348)
Adenosine Receptor,Nucleoside Analog/Antimetabolite

>  <Form> (348)
free base

>  <CAS> (348)
58-61-7

>  <URL> (348)
http://selleckchem.com/products/Adenosine(Adenocard).html

$$$$
Artemisinin.cdx
csChFnd80/01132616052D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.3912    4.5588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0912    3.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    3.1377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5019    4.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    5.4860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2405    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    5.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7632    3.4825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9200    4.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8153    5.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540    6.2747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    6.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4497    7.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871    1.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1512    2.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9757    2.7825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3636    1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037    5.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560    4.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857    2.1478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  5 12  1  6  0  0  0
 11 13  1  6  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  1  0  0  0  0
  8 17  1  6  0  0  0
 16 18  1  1  0  0  0
 15 19  2  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  6  0  0  0
 21 22  1  0  0  0  0
  4 22  1  6  0  0  0
  3 23  1  1  0  0  0
M  END
>  <Mol_ID> (349)
383

>  <Formula> (349)
C15H22O5

>  <MolWeight> (349)
282.33218

>  <Cat> (349)
S1282

>  <Name> (349)
Artemisinin

>  <Synonyms> (349)
Qinghaosu,Artemisinine,Coartem,NSC 369397

>  <Target> (349)
ADC Cytotoxin,Anti-infection

>  <Form> (349)
free base

>  <CAS> (349)
63968-64-9

>  <URL> (349)
http://selleckchem.com/products/Artemisinin.html

$$$$
Artesunate.cdx
csChFnd80/01132616052D

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.5918    3.4838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2242    3.1843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7998    1.8501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7430    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1106    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5350    2.4491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2103    4.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6140    6.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2519    6.3299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1497    5.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1374    4.0667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9903    3.4191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9026    2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7698    3.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3454    2.4331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2886    1.3985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7352    0.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1951    5.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2589    4.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9535    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9586    4.8220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2239    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    2.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873    0.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    2.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027    2.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    4.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  1 12  1  6  0  0  0
  6 13  1  6  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  3  1  0  0  0  0
  3 17  1  6  0  0  0
  9 18  1  0  0  0  0
  2 19  1  6  0  0  0
 18 19  1  0  0  0  0
  9 20  1  1  0  0  0
 11 21  1  1  0  0  0
 16 22  1  1  0  0  0
 15 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (350)
384

>  <Formula> (350)
C19H28O8

>  <MolWeight> (350)
384.42082

>  <Cat> (350)
S2265

>  <Name> (350)
Artesunate (WR-256283)

>  <Synonyms> (350)
WR-256283

>  <Target> (350)
ADC Cytotoxin,STAT

>  <Form> (350)
free base

>  <CAS> (350)
88495-63-0

>  <URL> (350)
http://selleckchem.com/products/Artesunate.html

$$$$
AT101.cdx
csChFnd80/01132616052D

 42 44  0  0  0  0  0  0  0  0999 V2000
    8.1705    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8705    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8705    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7705    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   12.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   13.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   13.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   12.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847   10.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  9 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 15 24  1  0  0  0  0
 19 24  2  0  0  0  0
  6 16  1  0  0  0  0
 25 26  2  0  0  0  0
 13 25  1  0  0  0  0
 27 28  2  0  0  0  0
 23 27  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 20 29  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 10 32  1  0  0  0  0
 17 35  1  0  0  0  0
  7 36  1  0  0  0  0
 22 37  1  0  0  0  0
 12 38  1  0  0  0  0
 21 39  1  0  0  0  0
 11 40  1  0  0  0  0
  5 41  1  0  0  0  0
 15 42  1  0  0  0  0
M  CFW  18 BOND_GSTEREO 5
M  END
>  <Mol_ID> (351)
385

>  <Formula> (351)
C32H34O10

>  <MolWeight> (351)
578.60636

>  <Cat> (351)
S2812

>  <Name> (351)
(R)-(-)-Gossypol acetic acid

>  <Synonyms> (351)
AT-101 acetic acid, (-)-Gossypol acetic acid, (R)-Gossypol acetic acid

>  <Target> (351)
Apoptosis related,Autophagy,Bcl-2

>  <Form> (351)
free base

>  <CAS> (351)
866541-93-7

>  <URL> (351)
https://www.selleckchem.com/products/at101-acetic-acid.html

$$$$
ZOMIG (zolmitriptan).cdx
csChFnd80/01132616052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.2321    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5989    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2072    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5718    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0029    5.4764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3676    5.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0694    6.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3243    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  2 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 21  2  0  0  0  0
 16 15  1  1  0  0  0
M  END
>  <Mol_ID> (352)
386

>  <Formula> (352)
C16H21N3O2

>  <MolWeight> (352)
287.35684

>  <Cat> (352)
S1649

>  <Name> (352)
Zolmitriptan

>  <Synonyms> (352)
BW-311C90

>  <Target> (352)
5-HT Receptor

>  <Form> (352)
free base

>  <CAS> (352)
139264-17-8

>  <URL> (352)
http://selleckchem.com/products/Zolmitriptan(Zomig).html

$$$$
TYZEKA (telbivudine).cdx
csChFnd80/01132616052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3376    4.3937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.6791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    5.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    1.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.3180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9015    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996    1.0842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6619    2.4365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4878    3.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9644    2.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1776    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0486    2.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 10  5  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (353)
387

>  <Formula> (353)
C10H14N2O5

>  <MolWeight> (353)
242.22856

>  <Cat> (353)
S1651

>  <Name> (353)
Telbivudine

>  <Synonyms> (353)
NV 02B

>  <Target> (353)
Reverse Transcriptase

>  <Form> (353)
free base

>  <CAS> (353)
3424-98-4

>  <URL> (353)
http://selleckchem.com/products/Telbivudine(Sebivo).html

$$$$
BENOQUIN (monobenzone).cdx
csChFnd80/01132616052D

 15 16  0  0  0  0  0  0  0  0999 V2000
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
M  END
>  <Mol_ID> (354)
388

>  <Formula> (354)
C13H12O2

>  <MolWeight> (354)
200.23318

>  <Cat> (354)
S1652

>  <Name> (354)
Monobenzone

>  <Synonyms> (354)
Benoquin

>  <Target> (354)
Tyrosinase

>  <Form> (354)
free base

>  <CAS> (354)
103-16-2

>  <URL> (354)
http://selleckchem.com/products/Monobenzone(Benoquin).html

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/01132616052D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (355)
389

>  <Formula> (355)
C20H28O2

>  <MolWeight> (355)
300.43512

>  <Cat> (355)
S1653

>  <Name> (355)
Tretinoin (NSC 122758)

>  <Synonyms> (355)
Retinoic acid, All-trans Retinoic Acid, ATRA, Vitamin A acid, Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A,NSC 122758

>  <Target> (355)
Retinoid Receptor

>  <Form> (355)
free base

>  <CAS> (355)
302-79-4

>  <URL> (355)
http://selleckchem.com/products/Tretinoin(Aberela).html

$$$$
AZOLID (phenylbutazone).cdx
csChFnd80/01132616052D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.5403    4.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    3.0353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    2.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    4.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    6.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    7.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    6.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    1.2758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    6.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0898    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7874    2.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1825    2.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8801    1.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  6  1  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  7  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  2  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (356)
390

>  <Formula> (356)
C19H20N2O2

>  <MolWeight> (356)
308.3743

>  <Cat> (356)
S1654

>  <Name> (356)
Phenylbutazone

>  <Synonyms> (356)
Butazolidine

>  <Target> (356)
Immunology & Inflammation related

>  <Form> (356)
free base

>  <CAS> (356)
50-33-9

>  <URL> (356)
http://selleckchem.com/products/Phenylbutazone(Butazolidin).html

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/01132616052D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837    1.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
  8 15  1  1  0  0  0
 11 10  1  6  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 14 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (357)
391

>  <Formula> (357)
C24H21F2NO3

>  <MolWeight> (357)
409.4252464

>  <Cat> (357)
S1655

>  <Name> (357)
Ezetimibe (SCH-58235)

>  <Synonyms> (357)
SCH-58235

>  <Target> (357)
LDL

>  <Form> (357)
free base

>  <CAS> (357)
163222-33-1

>  <URL> (357)
http://selleckchem.com/products/Ezetimibe(Zetia).html

$$$$
TIKOSYN (dofetilide).cdx
csChFnd80/01132616052D

 29 30  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3527    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.5609    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6527    2.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3426    3.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
M  END
>  <Mol_ID> (358)
392

>  <Formula> (358)
C19H27N3O5S2

>  <MolWeight> (358)
441.56478

>  <Cat> (358)
S1658

>  <Name> (358)
Dofetilide

>  <Synonyms> (358)
UK-68798

>  <Target> (358)
Potassium Channel

>  <Form> (358)
free base

>  <CAS> (358)
115256-11-6

>  <URL> (358)
http://selleckchem.com/products/Dofetilide(Tikosyn).html

$$$$
ESTROGENIC SUBSTANCE (estrone).cdx
csChFnd80/01132616052D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  2  0  0  0  0
M  END
>  <Mol_ID> (359)
394

>  <Formula> (359)
C18H22O2

>  <MolWeight> (359)
270.36608

>  <Cat> (359)
S1665

>  <Name> (359)
Estrone

>  <Synonyms> (359)
N/A

>  <Target> (359)
Estrogen/progestogen Receptor

>  <Form> (359)
free base

>  <CAS> (359)
53-16-7

>  <URL> (359)
http://selleckchem.com/products/Estrone.html

$$$$
ANCOBON (flucytosine).cdx
csChFnd80/01132616052D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (360)
395

>  <Formula> (360)
C4H4FN3O

>  <MolWeight> (360)
129.0924632

>  <Cat> (360)
S1666

>  <Name> (360)
Flucytosine

>  <Synonyms> (360)
5-Fluorocytosine, 5-FC, NSC 103805, Ro 2-9915

>  <Target> (360)
Fungal

>  <Form> (360)
free base

>  <CAS> (360)
2022-85-7

>  <URL> (360)
http://selleckchem.com/products/Flucytosine(Ancobon).html

$$$$
Pregnenolone.cdx
csChFnd80/01132616052D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
M  END
>  <Mol_ID> (361)
397

>  <Formula> (361)
C21H32O2

>  <MolWeight> (361)
316.47758

>  <Cat> (361)
S1914

>  <Name> (361)
Pregnenolone

>  <Synonyms> (361)
3¦Â-Hydroxy-5-pregnen-20-one

>  <Target> (361)
Estrogen/progestogen Receptor

>  <Form> (361)
free base

>  <CAS> (361)
145-13-1

>  <URL> (361)
http://selleckchem.com/products/pregnenolone.html

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/01132616052D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (362)
401

>  <Formula> (362)
C10H20N2S4

>  <MolWeight> (362)
296.5392

>  <Cat> (362)
S1680

>  <Name> (362)
Disulfiram (NSC 190940)

>  <Synonyms> (362)
NSC 190940, Tetraethylthiuram disulfide, TETD

>  <Target> (362)
Apoptosis related,COVID-19,Dehydrogenase,Pyroptosis

>  <Form> (362)
free base

>  <CAS> (362)
97-77-8

>  <URL> (362)
http://selleckchem.com/products/Disulfiram(Antabuse).html

$$$$
APRISO (mesalamine).cdx
csChFnd80/01132616052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (363)
402

>  <Formula> (363)
C7H7NO3

>  <MolWeight> (363)
153.13538

>  <Cat> (363)
S1681

>  <Name> (363)
Mesalamine (5-ASA)

>  <Synonyms> (363)
5-Aminosalicylic acid, 5-ASA, Mesalazine, Apriso, Asacol, Pentasa, Canasa

>  <Target> (363)
Immunology & Inflammation related,I¦ÊB/IKK

>  <Form> (363)
free base

>  <CAS> (363)
89-57-6

>  <URL> (363)
http://selleckchem.com/products/Mesalamine(Lialda).html

$$$$
ATROVENT HFA (ipratropium bromide).cdx
csChFnd80/01132616052D

 25 26  0  0  0  0  0  0  0  0999 V2000
    5.0421    9.6192    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.3523    5.0254    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0495    4.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477    5.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    6.3381    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3523    7.7893    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.2163    5.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    4.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    8.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    8.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396   10.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1827    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6034    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8116    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 18  1  0  0  0  0
M  END
>  <Mol_ID> (364)
403

>  <Formula> (364)
C20H30BrNO3

>  <MolWeight> (364)
412.3611

>  <Cat> (364)
S1683

>  <Name> (364)
Ipratropium Bromide

>  <Synonyms> (364)
N/A

>  <Target> (364)
AChR

>  <Form> (364)
Bromide

>  <CAS> (364)
22254-24-6

>  <URL> (364)
http://selleckchem.com/products/Ipratropium-bromide.html

$$$$
BETAMETHASONE DIPROPIONATE (betamethasone dipropionate).cdx
csChFnd80/01132616052D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771    6.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5636    7.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9112    7.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8977    8.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025    8.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 17 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 10 37  1  6  0  0  0
 11 38  1  6  0  0  0
M  END
>  <Mol_ID> (365)
404

>  <Formula> (365)
C28H37FO7

>  <MolWeight> (365)
504.5875832

>  <Cat> (365)
S1688

>  <Name> (365)
Betamethasone Dipropionate

>  <Synonyms> (365)
SCH 11460

>  <Target> (365)
Glucocorticoid Receptor

>  <Form> (365)
Free Base

>  <CAS> (365)
5593-20-4

>  <URL> (365)
http://selleckchem.com/products/Betamethasone-Dipropionate(Diprolene).html

$$$$
BETAPAR (meprednisone).cdx
csChFnd80/01132616052D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9394    5.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    6.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2307    6.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 17 26  1  6  0  0  0
 17 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
M  END
>  <Mol_ID> (366)
405

>  <Formula> (366)
C22H28O5

>  <MolWeight> (366)
372.45472

>  <Cat> (366)
S1689

>  <Name> (366)
Meprednisone

>  <Synonyms> (366)
NSC 527579, SCH 4358

>  <Target> (366)
Glucocorticoid Receptor

>  <Form> (366)
free base

>  <CAS> (366)
1247-42-3

>  <URL> (366)
http://selleckchem.com/products/Betapar(Meprednisone).html

$$$$
BETATREX (betamethasone valerate).cdx
csChFnd80/01132616052D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771    6.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 33  1  6  0  0  0
 11 34  1  6  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (367)
406

>  <Formula> (367)
C27H37FO6

>  <MolWeight> (367)
476.5774832

>  <Cat> (367)
S1690

>  <Name> (367)
Betamethasone Valerate

>  <Synonyms> (367)
N/A

>  <Target> (367)
Glucocorticoid Receptor

>  <Form> (367)
free base

>  <CAS> (367)
2152-44-5

>  <URL> (367)
http://selleckchem.com/products/Betamethasone-valerate(Betnovate).html

$$$$
BUSULFEX (busulfan).cdx
csChFnd80/01132616052D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.9167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    1.2167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0013    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4061    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  2  0  0  0  0
M  END
>  <Mol_ID> (368)
408

>  <Formula> (368)
C6H14O6S2

>  <MolWeight> (368)
246.30176

>  <Cat> (368)
S1692

>  <Name> (368)
Busulfan (NSC-750)

>  <Synonyms> (368)
NSC-750

>  <Target> (368)
Apoptosis related,DNA alkylator

>  <Form> (368)
free base

>  <CAS> (368)
55-98-1

>  <URL> (368)
http://selleckchem.com/products/Busulfan(Busulfex).html

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/01132616052D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    5.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    1.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    4.5523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    5.5899    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9  5  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 12 15  1  6  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (369)
409

>  <Formula> (369)
C9H11F2N3O4

>  <MolWeight> (369)
263.1981464

>  <Cat> (369)
S1714

>  <Name> (369)
Gemcitabine (LY-188011)

>  <Synonyms> (369)
LY-188011, NSC 613327

>  <Target> (369)
Apoptosis related,Autophagy,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite

>  <Form> (369)
Free Base

>  <CAS> (369)
95058-81-4

>  <URL> (369)
http://selleckchem.com/products/Gemcitabine(Gemzar).html

$$$$
CARBAMAZEPINE (carbamazepine).cdx
csChFnd80/01132616052D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.9370    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
  2 17  2  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (370)
410

>  <Formula> (370)
C15H12N2O

>  <MolWeight> (370)
236.26858

>  <Cat> (370)
S1693

>  <Name> (370)
Carbamazepine

>  <Synonyms> (370)
NSC 169864

>  <Target> (370)
Autophagy,Sodium Channel

>  <Form> (370)
free base

>  <CAS> (370)
298-46-4

>  <URL> (370)
http://selleckchem.com/products/Carbamazepine(Carbatrol).html

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/01132616052D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    7.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    4.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 14 24  1  1  0  0  0
 17 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  6  0  0  0
M  END
>  <Mol_ID> (371)
411

>  <Formula> (371)
C21H30O5

>  <MolWeight> (371)
362.4599

>  <Cat> (371)
S1696

>  <Name> (371)
Hydrocortisone (NSC 10483)

>  <Synonyms> (371)
Cortisol

>  <Target> (371)
Glucocorticoid Receptor

>  <Form> (371)
free base

>  <CAS> (371)
50-23-7

>  <URL> (371)
http://selleckchem.com/products/Hydrocortisone.html

$$$$
DESOWEN (desonide).cdx
csChFnd80/01132616052D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1186    6.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1086    5.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1248    2.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8671    8.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 14 26  1  1  0  0  0
 12 27  1  1  0  0  0
 16 28  1  1  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 17 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (372)
412

>  <Formula> (372)
C24H32O6

>  <MolWeight> (372)
416.50728

>  <Cat> (372)
S1701

>  <Name> (372)
Desonide

>  <Synonyms> (372)
N/A

>  <Target> (372)
Glucocorticoid Receptor

>  <Form> (372)
free base

>  <CAS> (372)
638-94-8

>  <URL> (372)
http://selleckchem.com/products/Desonide.html

$$$$
DIDANOSINE (didanosine).cdx
csChFnd80/01132616052D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4032    4.1388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4032    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    3.4388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7347    4.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    4.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    3.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    4.1388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    4.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846    0.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    0.4326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1475    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4744    2.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 16 17  2  0  0  0  0
  4  8  1  1  0  0  0
M  END
>  <Mol_ID> (373)
413

>  <Formula> (373)
C10H12N4O3

>  <MolWeight> (373)
236.22728

>  <Cat> (373)
S1702

>  <Name> (373)
Didanosine

>  <Synonyms> (373)
N/A

>  <Target> (373)
Reverse Transcriptase

>  <Form> (373)
free base

>  <CAS> (373)
69655-05-6

>  <URL> (373)
http://selleckchem.com/products/Didanosine(Videx).html

$$$$
ENDOMETRIN (progesterone).cdx
csChFnd80/01132616052D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3853    6.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0727    6.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  5 21  1  1  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (374)
415

>  <Formula> (374)
C21H30O2

>  <MolWeight> (374)
314.4617

>  <Cat> (374)
S1705

>  <Name> (374)
Progesterone (NSC 9704)

>  <Synonyms> (374)
NSC 64377, Pregn-4-ene-3,20-dione,NSC 9704

>  <Target> (374)
Estrogen/progestogen Receptor

>  <Form> (374)
free base

>  <CAS> (374)
57-83-0

>  <URL> (374)
http://selleckchem.com/products/Progesterone(Prometrium).html

$$$$
EPIVIR (lamivudine).cdx
csChFnd80/01132616052D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    4.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9  5  1  6  0  0  0
 11 14  1  6  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (375)
416

>  <Formula> (375)
C8H11N3O3S

>  <MolWeight> (375)
229.25624

>  <Cat> (375)
S1706

>  <Name> (375)
Lamivudine (BCH-189)

>  <Synonyms> (375)
GR109714X, BCH-189

>  <Target> (375)
COVID-19,Reverse Transcriptase

>  <Form> (375)
free base

>  <CAS> (375)
134678-17-4

>  <URL> (375)
http://selleckchem.com/products/Lamivudine(Epivir).html

$$$$
estradiol.cdx
csChFnd80/01132616052D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
M  END
>  <Mol_ID> (376)
417

>  <Formula> (376)
C18H24O2

>  <MolWeight> (376)
272.38196

>  <Cat> (376)
S1709

>  <Name> (376)
Estradiol

>  <Synonyms> (376)
17¦Â-estradiol, ¦Â-Estradiol, E2, 17¦Â-Oestradiol

>  <Target> (376)
Estrogen/progestogen Receptor,Interleukins

>  <Form> (376)
free base

>  <CAS> (376)
50-28-2

>  <URL> (376)
http://selleckchem.com/products/Estradiol.html

$$$$
EXJADE (deferasirox).cdx
csChFnd80/01132616052D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.4813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    4.1130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165    2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906    1.9982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786    2.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769    4.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    8.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    8.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813   10.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5262    2.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    3.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    0.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886    1.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2409    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2308    1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8685    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5162    3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1551    4.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 15 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 15  1  0  0  0  0
 21 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (377)
418

>  <Formula> (377)
C21H15N3O4

>  <MolWeight> (377)
373.3615

>  <Cat> (377)
S1712

>  <Name> (377)
Deferasirox (ICL-670)

>  <Synonyms> (377)
CGP-72670, ICL-670

>  <Target> (377)
Ferroptosis,P450 (e.g. CYP17)

>  <Form> (377)
free base

>  <CAS> (377)
201530-41-8

>  <URL> (377)
http://selleckchem.com/products/Deferasirox(Exjade).html

$$$$
DCC-2036.cdx
csChFnd80/01132616052D

 41 45  0  0  0  0  0  0  0  0999 V2000
    8.3036    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3036    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    2.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574    2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698    4.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9863    2.7704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1945    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    0.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    2.0728    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    4.8679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    4.8679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    2.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    4.7398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    3.6994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    6.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    7.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    8.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    8.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    7.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    6.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    9.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003   10.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688   11.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284   10.2127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
  2 18  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 35  1  0  0  0  0
M  END
>  <Mol_ID> (378)
419

>  <Formula> (378)
C30H28FN7O3

>  <MolWeight> (378)
553.5868232

>  <Cat> (378)
S2634

>  <Name> (378)
Rebastinib (DCC-2036)

>  <Synonyms> (378)
N/A

>  <Target> (378)
Bcr-Abl

>  <Form> (378)
free base

>  <CAS> (378)
1020172-07-9

>  <URL> (378)
http://selleckchem.com/products/dcc-2036.html

$$$$
FELDENE (piroxicam).cdx
csChFnd80/01132616052D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  9  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  2  0  0  0  0
 12 23  2  0  0  0  0
M  END
>  <Mol_ID> (379)
420

>  <Formula> (379)
C15H13N3O4S

>  <MolWeight> (379)
331.34642

>  <Cat> (379)
S1713

>  <Name> (379)
Piroxicam

>  <Synonyms> (379)
CP 16171

>  <Target> (379)
COX

>  <Form> (379)
free base

>  <CAS> (379)
36322-90-4

>  <URL> (379)
http://selleckchem.com/products/Piroxicam(Feldene).html

$$$$
GLIPIZIDE (glipizide).cdx
csChFnd80/01132616052D

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (380)
421

>  <Formula> (380)
C21H27N5O4S

>  <MolWeight> (380)
445.53518

>  <Cat> (380)
S1715

>  <Name> (380)
Glipizide

>  <Synonyms> (380)
CP-28720,K 4024

>  <Target> (380)
Potassium Channel

>  <Form> (380)
free base

>  <CAS> (380)
29094-61-9

>  <URL> (380)
http://selleckchem.com/products/Glipizide(Glucotrol).html

$$$$
HEPSERA (adefovir dipivoxil).cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (381)
423

>  <Formula> (381)
C20H32N5O8P

>  <MolWeight> (381)
501.470541

>  <Cat> (381)
S1718

>  <Name> (381)
Adefovir Dipivoxil (GS 0840)

>  <Synonyms> (381)
GS 0840

>  <Target> (381)
Reverse Transcriptase

>  <Form> (381)
free base

>  <CAS> (381)
142340-99-6

>  <URL> (381)
http://selleckchem.com/products/Adefovir-Dipivoxil(Preveon).html

$$$$
IMURAN (azathioprine).cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (382)
425

>  <Formula> (382)
C9H7N7O2S

>  <MolWeight> (382)
277.26258

>  <Cat> (382)
S1721

>  <Name> (382)
Azathioprine

>  <Synonyms> (382)
BW 57-322

>  <Target> (382)
Rho

>  <Form> (382)
free base

>  <CAS> (382)
446-86-6

>  <URL> (382)
http://selleckchem.com/products/Azathioprine(Azasan).html

$$$$
INDOCIN (indomethacin).cdx
csChFnd80/01132616052D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (383)
426

>  <Formula> (383)
C19H16ClNO4

>  <MolWeight> (383)
357.78764

>  <Cat> (383)
S1723

>  <Name> (383)
Indomethacin (NSC-77541)

>  <Synonyms> (383)
Indometacin,NSC-77541

>  <Target> (383)
COX

>  <Form> (383)
free base

>  <CAS> (383)
53-86-1

>  <URL> (383)
http://selleckchem.com/products/Indomethacin(Indocid).html

$$$$
Levonorgestrel.cdx
csChFnd80/01132616052D

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    9.9542    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3065    5.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4263    6.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 17 25  1  6  0  0  0
 25 26  3  0  0  0  0
 21 27  1  0  0  0  0
M  END
>  <Mol_ID> (384)
427

>  <Formula> (384)
C21H28O2

>  <MolWeight> (384)
312.44582

>  <Cat> (384)
S1727

>  <Name> (384)
Levonorgestrel

>  <Synonyms> (384)
D-Norgestrel

>  <Target> (384)
Estrogen/progestogen Receptor

>  <Form> (384)
free base

>  <CAS> (384)
797-63-7

>  <URL> (384)
http://selleckchem.com/products/Levonorgestrel(Levonelle).html

$$$$
LOPID (gemfibrozil).cdx
csChFnd80/01132616052D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931    5.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1979    5.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (385)
428

>  <Formula> (385)
C15H22O3

>  <MolWeight> (385)
250.33338

>  <Cat> (385)
S1729

>  <Name> (385)
Gemfibrozil

>  <Synonyms> (385)
CI-719

>  <Target> (385)
PPAR

>  <Form> (385)
free base

>  <CAS> (385)
25812-30-0

>  <URL> (385)
http://selleckchem.com/products/Gemfibrozil(Lopid).html

$$$$
LOZOL (indapamide).cdx
csChFnd80/01132616052D

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.6425    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6425    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2756    5.1210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2756    2.3259    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838    3.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5756    1.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9756    1.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4342    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260    3.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4342    0.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    2.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    0.9335    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3062    4.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
>  <Mol_ID> (386)
429

>  <Formula> (386)
C16H16ClN3O3S

>  <MolWeight> (386)
365.83454

>  <Cat> (386)
S1730

>  <Name> (386)
Indapamide

>  <Synonyms> (386)
N/A

>  <Target> (386)
Others

>  <Form> (386)
free base

>  <CAS> (386)
26807-65-8

>  <URL> (386)
http://selleckchem.com/products/Indapamide(Lozol).html

$$$$
MEDROL (methylprednisolone).cdx
csChFnd80/01132616052D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3876    6.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    2.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 27  1  6  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
 17 30  1  6  0  0  0
M  END
>  <Mol_ID> (387)
430

>  <Formula> (387)
C22H30O5

>  <MolWeight> (387)
374.4706

>  <Cat> (387)
S1733

>  <Name> (387)
Methylprednisolone (NSC-19987)

>  <Synonyms> (387)
NSC-19987,U 7532

>  <Target> (387)
ACE,Apoptosis related,Autophagy,Glucocorticoid Receptor,Immunology & Inflammation related,Interleukins

>  <Form> (387)
free base

>  <CAS> (387)
83-43-2

>  <URL> (387)
http://selleckchem.com/products/Methylprednisolone.html

$$$$
MELOXICAM (meloxicam).cdx
csChFnd80/01132616052D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.2279    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    5.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    3.4406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  3 14  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (388)
431

>  <Formula> (388)
C14H13N3O4S2

>  <MolWeight> (388)
351.40072

>  <Cat> (388)
S1734

>  <Name> (388)
Meloxicam

>  <Synonyms> (388)
N/A

>  <Target> (388)
COX

>  <Form> (388)
free base

>  <CAS> (388)
71125-38-7

>  <URL> (388)
http://selleckchem.com/products/Meloxicam(Mobic).html

$$$$
Mesna.cdx
csChFnd80/01132616052D

  8  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.6976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  2  0  0  0  0
M  END
>  <Mol_ID> (389)
432

>  <Formula> (389)
C2H5NaO3S2

>  <MolWeight> (389)
164.17907

>  <Cat> (389)
S1735

>  <Name> (389)
Mesna

>  <Synonyms> (389)
N/A

>  <Target> (389)
Others

>  <Form> (389)
Sodium Salt

>  <CAS> (389)
19767-45-4

>  <URL> (389)
http://selleckchem.com/products/Mesna(Uromitexan).html

$$$$
METHOCARBAMOL (methocarbamol).cdx
csChFnd80/01132616052D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 15 16  1  0  0  0  0
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M  END
>  <Mol_ID> (390)
433

>  <Formula> (390)
C11H15NO5

>  <MolWeight> (390)
241.2405

>  <Cat> (390)
S1736

>  <Name> (390)
Methocarbamol

>  <Synonyms> (390)
AHR 85

>  <Target> (390)
Carbonic Anhydrase

>  <Form> (390)
free base

>  <CAS> (390)
532-03-6

>  <URL> (390)
http://selleckchem.com/products/Methocarbamol(Robaxin).html

$$$$
MICARDIS (telmisartan).cdx
csChFnd80/01132616052D

 39 44  0  0  0  0  0  0  0  0999 V2000
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    1.2082    9.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7656    8.3174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6650   10.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1633   11.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805   11.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2460    7.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 25 21  1  0  0  0  0
 18 26  1  0  0  0  0
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 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (391)
434

>  <Formula> (391)
C33H30N4O2

>  <MolWeight> (391)
514.6169

>  <Cat> (391)
S1738

>  <Name> (391)
Telmisartan

>  <Synonyms> (391)
BIBR 277

>  <Target> (391)
Angiotensin Receptor

>  <Form> (391)
free base

>  <CAS> (391)
144701-48-4

>  <URL> (391)
http://selleckchem.com/products/Telmisartan(Micardis).html

$$$$
MINTEZOL (thiabendazole).cdx
csChFnd80/01132616052D

 14 16  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756    2.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756    3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388    4.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    4.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450    4.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776    5.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714    6.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  6  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
M  END
>  <Mol_ID> (392)
435

>  <Formula> (392)
C10H7N3S

>  <MolWeight> (392)
201.24768

>  <Cat> (392)
S1739

>  <Name> (392)
Thiabendazole

>  <Synonyms> (392)
N/A

>  <Target> (392)
P450 (e.g. CYP17)

>  <Form> (392)
free base

>  <CAS> (392)
148-79-8

>  <URL> (392)
http://selleckchem.com/products/Thiabendazole.html

$$$$
NEVIRAPINE (nevirapine).cdx
csChFnd80/01132616052D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.9370    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.6793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    2.2676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    4.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20  2  1  0  0  0  0
M  END
>  <Mol_ID> (393)
437

>  <Formula> (393)
C15H14N4O

>  <MolWeight> (393)
266.29786

>  <Cat> (393)
S1742

>  <Name> (393)
Nevirapine (NSC 641530)

>  <Synonyms> (393)
NSC 641530,NVP

>  <Target> (393)
Reverse Transcriptase

>  <Form> (393)
free base

>  <CAS> (393)
129618-40-2

>  <URL> (393)
http://selleckchem.com/products/Nevirapine(Viramune).html

$$$$
NIMOTOP (nimodipine).cdx
csChFnd80/01132616052D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.6073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3452    5.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  0  0  0  0
  5 16  1  0  0  0  0
  1 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  2  0  0  0  0
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 25 30  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (394)
438

>  <Formula> (394)
C21H26N2O7

>  <MolWeight> (394)
418.44034

>  <Cat> (394)
S1747

>  <Name> (394)
Nimodipine

>  <Synonyms> (394)
BAY E 9736

>  <Target> (394)
Autophagy,Calcium Channel

>  <Form> (394)
free base

>  <CAS> (394)
66085-59-4

>  <URL> (394)
http://selleckchem.com/products/Nimodipine(Nimotop).html

$$$$
OXYTROL (oxybutynin).cdx
csChFnd80/01132616052D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.9397    4.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397    6.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397    6.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8397    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397    4.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6800    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8855    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0934    3.4896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3020    4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0926    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5098    3.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3050    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 11 16  1  0  0  0  0
  7 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  3  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (395)
439

>  <Formula> (395)
C22H31NO3

>  <MolWeight> (395)
357.48644

>  <Cat> (395)
S1754

>  <Name> (395)
Oxybutynin

>  <Synonyms> (395)
N/A

>  <Target> (395)
AChR

>  <Form> (395)
Free Base

>  <CAS> (395)
5633-20-5

>  <URL> (395)
http://selleckchem.com/products/Oxybutynin(Ditropan).html

$$$$
Pitavastatin calcium.cdx
csChFnd80/01132616052D

 63 68  0  0  0  0  0  0  0  0999 V2000
   12.5069    5.8382    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.1925   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    9.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    9.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    8.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150    8.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   13.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   16.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   17.8076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   12.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150   12.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938   11.1190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3939   10.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725   10.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724   11.9483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0935   13.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934   14.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146   15.6518    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721   14.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511   11.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   -2.0719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   -2.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150   -2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    2.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    4.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    6.3279    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150    0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938   -0.3608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3939   -1.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724    0.4686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0935    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934    2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146    4.1721    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721    2.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511    0.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 12  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  2  3  0  0  0
 24 23  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  6  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 43  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 46  1  0  0  0  0
 49 52  1  0  0  0  0
 41 53  1  0  0  0  0
 53 54  2  3  0  0  0
 55 54  1  0  0  0  0
 55 56  1  6  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 58 63  1  6  0  0  0
M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (396)
440

>  <Formula> (396)
C50H46CaF2N2O8

>  <MolWeight> (396)
880.9836464

>  <Cat> (396)
S1759

>  <Name> (396)
Pitavastatin (NK-104) calcium

>  <Synonyms> (396)
NK-104, P-872441, itavastatin, nisvastatin

>  <Target> (396)
Apoptosis related,Autophagy,COVID-19,HMG-CoA Reductase,Mitophagy

>  <Form> (396)
Calcium salt

>  <CAS> (396)
147526-32-7

>  <URL> (396)
http://selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
QUETIAPINE FUMARATE (quetiapine fumarate).cdx
csChFnd80/01132616052D

 62 67  0  0  0  0  0  0  0  0999 V2000
    9.8895    4.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1020    5.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3102    4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5184    5.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7266    4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9349    5.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7266    3.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1020    7.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   14.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   13.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693   12.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   11.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607   12.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491   14.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   10.4018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    9.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3120    9.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324   11.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233   12.3647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426    8.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303    7.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2997    8.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   11.1095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0269    9.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4274    9.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1283   11.1151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5196   11.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2208   12.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6109   12.3297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3511   13.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7470   13.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4872   14.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476    5.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3233    3.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426   -0.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3511    4.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7470    4.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4872    5.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  2  8  2  0  0  0  0
  9 10  2  0  0  0  0
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 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
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 50 44  1  0  0  0  0
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 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
M  END
>  <Mol_ID> (397)
442

>  <Formula> (397)
C46H54N6O8S2

>  <MolWeight> (397)
883.08636

>  <Cat> (397)
S1763

>  <Name> (397)
Quetiapine (ICI-204636) fumarate

>  <Synonyms> (397)
ICI-204636 fumarate

>  <Target> (397)
Dopamine Receptor

>  <Form> (397)
Fumarate

>  <CAS> (397)
111974-72-2

>  <URL> (397)
http://selleckchem.com/products/Quetiapine-fumarate(Seroquel).html

$$$$
SPECTRACEF (cefditoren pivoxil).cdx
csChFnd80/01132616052D

 42 45  0  0  0  0  0  0  0  0999 V2000
    9.6186    4.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6186    3.0817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8311    2.3817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0435    3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0435    4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8311    5.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2560    2.3817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4684    3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4684    4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2560    5.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2186    4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2186    3.0817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5470    1.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9394    0.8659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5088    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    5.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8735    2.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6186    1.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8311    6.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6229    7.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0393    7.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2475    6.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8722    7.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6640    5.1817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0804    6.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8722    8.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0847    7.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8115    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    4.4786    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    2.2257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  2  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  8  2  0  0  0  0
 11 16  2  0  0  0  0
 15 17  1  0  0  0  0
  2 18  1  1  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 12 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 35  1  0  0  0  0
 40 42  1  0  0  0  0
M  END
>  <Mol_ID> (398)
443

>  <Formula> (398)
C25H28N6O7S3

>  <MolWeight> (398)
620.72082

>  <Cat> (398)
S1768

>  <Name> (398)
Cefditoren Pivoxil

>  <Synonyms> (398)
ME-1207

>  <Target> (398)
Antibiotics,Bacterial

>  <Form> (398)
free base

>  <CAS> (398)
117467-28-4

>  <URL> (398)
http://selleckchem.com/products/Cefditoren-pivoxil.html

$$$$
SULFADIAZINE (sulfadiazine).cdx
csChFnd80/01132616052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (399)
444

>  <Formula> (399)
C10H10N4O2S

>  <MolWeight> (399)
250.277

>  <Cat> (399)
S1770

>  <Name> (399)
Sulfadiazine

>  <Synonyms> (399)
N/A

>  <Target> (399)
Antibiotics

>  <Form> (399)
free base

>  <CAS> (399)
68-35-9

>  <URL> (399)
http://selleckchem.com/products/Sulfadiazine.html

$$$$
TARACTAN (chlorprothixene).cdx
csChFnd80/01132616052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (400)
445

>  <Formula> (400)
C18H18ClNS

>  <MolWeight> (400)
315.86022

>  <Cat> (400)
S1771

>  <Name> (400)
Chlorprothixene

>  <Synonyms> (400)
Minithixen,Truxal

>  <Target> (400)
Dopamine Receptor

>  <Form> (400)
free base

>  <CAS> (400)
113-59-7

>  <URL> (400)
http://selleckchem.com/products/Chlorprothixene.html

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/01132616052D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (401)
447

>  <Formula> (401)
C5H5N5S

>  <MolWeight> (401)
167.1917

>  <Cat> (401)
S1774

>  <Name> (401)
Thioguanine (NSC 752)

>  <Synonyms> (401)
NSC 752,6-Thioguanine, 2-Amino-6-purinethiol

>  <Target> (401)
DNA Methyltransferase

>  <Form> (401)
free base

>  <CAS> (401)
154-42-7

>  <URL> (401)
http://selleckchem.com/products/Thioguanine.html

$$$$
Thiotepa.cdx
csChFnd80/01132616052D

 11 13  0  0  0  0  0  0  0  0999 V2000
    2.6124    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
>  <Mol_ID> (402)
448

>  <Formula> (402)
C6H12N3PS

>  <MolWeight> (402)
189.218341

>  <Cat> (402)
S1775

>  <Name> (402)
Thiotepa

>  <Synonyms> (402)
Tiofosyl, Tiofosfamid, Triethylenethiophosphoramide

>  <Target> (402)
Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (402)
free base

>  <CAS> (402)
52-24-4

>  <URL> (402)
http://selleckchem.com/products/thiotepa-thioplex.html

$$$$
TRECATOR (ethionamide).cdx
csChFnd80/01132616052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (403)
449

>  <Formula> (403)
C8H10N2S

>  <MolWeight> (403)
166.2434

>  <Cat> (403)
S1777

>  <Name> (403)
Ethionamide

>  <Synonyms> (403)
Bayer 5312

>  <Target> (403)
Antibiotics

>  <Form> (403)
free base

>  <CAS> (403)
536-33-4

>  <URL> (403)
http://selleckchem.com/products/Ethionamide.html

$$$$
TRIFLURIDINE (trifluridine).cdx
csChFnd80/01132616052D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.7782    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.8709    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.1758    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2880    2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    1.1287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1207    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5533    2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  2  0  0  0  0
  6  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  1  0  0  0
 16 19  1  6  0  0  0
 19 20  1  0  0  0  0
 13  3  1  6  0  0  0
M  END
>  <Mol_ID> (404)
450

>  <Formula> (404)
C10H11F3N2O5

>  <MolWeight> (404)
296.1999496

>  <Cat> (404)
S1778

>  <Name> (404)
Trifluridine (NSC 75520)

>  <Synonyms> (404)
NSC 529182, NSC 75520, Viroptic, Trifluorothymidine, TFT

>  <Target> (404)
DNA/RNA Synthesis,Thymidylate Synthase

>  <Form> (404)
free base

>  <CAS> (404)
70-00-8

>  <URL> (404)
http://selleckchem.com/products/Trifluridine(Viroptic).html

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/01132616052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7390    7.6619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3867    7.2996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3134    5.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    5.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5015    6.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2390    8.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    6.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    8.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815    4.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    1.7099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    2.3376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    3.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  5  7  1  1  0  0  0
  2  8  1  6  0  0  0
  4  9  1  6  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (405)
451

>  <Formula> (405)
C8H12N4O5

>  <MolWeight> (405)
244.20468

>  <Cat> (405)
S1782

>  <Name> (405)
Azacitidine (5-Azacytidine)

>  <Synonyms> (405)
5-AzaC,Ladakamycin, AZA,5-Aza, CC-486,NSC 102816,5-Azacytidine

>  <Target> (405)
Autophagy,DNA Methyltransferase,Nucleoside Analog/Antimetabolite

>  <Form> (405)
free base

>  <CAS> (405)
320-67-2

>  <URL> (405)
http://selleckchem.com/products/Azacitidine(Vidaza).html

$$$$
VIRA-A (vidarabine).cdx
csChFnd80/01132616052D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.2546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5190    5.6872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5190    7.0872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1875    7.5199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3646    6.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    4.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    7.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917    9.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  0  0  0  0
 11  9  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  6  0  0  0
 12 17  1  6  0  0  0
 13 18  1  1  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (406)
452

>  <Formula> (406)
C10H13N5O4

>  <MolWeight> (406)
267.24132

>  <Cat> (406)
S1784

>  <Name> (406)
Vidarabine

>  <Synonyms> (406)
N/A

>  <Target> (406)
DNA/RNA Synthesis

>  <Form> (406)
free base

>  <CAS> (406)
5536-17-4

>  <URL> (406)
http://selleckchem.com/products/Vidarabine(Vira-A).html

$$$$
VUMON (teniposide).cdx
csChFnd80/01132616052D

 47 54  0  0  0  0  0  0  0  0999 V2000
   10.6902    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4777    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6902    4.1903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9026    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1108    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1108    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5357    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5357    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4373    3.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0068    2.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3326    1.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6801    3.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8488    6.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6364    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6364    4.8903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8488    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0613    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.7903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6364    2.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.7004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1554    9.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5860   10.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1937   10.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  9  1  0  0  0  0
 24 25  2  0  0  0  0
  9 26  1  6  0  0  0
  7 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 30 34  1  6  0  0  0
 28 27  1  6  0  0  0
 29 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 39  1  6  0  0  0
 37 40  1  1  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 40  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47  6  1  0  0  0  0
 31 36  1  1  0  0  0
M  END
>  <Mol_ID> (407)
453

>  <Formula> (407)
C32H32O13S

>  <MolWeight> (407)
656.65368

>  <Cat> (407)
S1787

>  <Name> (407)
Teniposide

>  <Synonyms> (407)
NSC 122819, VM-26

>  <Target> (407)
Topoisomerase

>  <Form> (407)
free base

>  <CAS> (407)
29767-20-2

>  <URL> (407)
http://selleckchem.com/products/Teniposide(Vumon).html

$$$$
XIFAXAN (rifaximin).cdx
csChFnd80/01132616052D

 57 62  0  0  0  0  0  0  0  0999 V2000
    4.8497    9.9259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    8.5259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    9.9259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622   10.6259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    9.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.6259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    7.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   10.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    7.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    8.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.4307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.4259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    5.7283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4291    4.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    2.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    6.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126    5.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   12.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.2332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0492    1.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    2.2613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    3.3939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934    0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3857    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9551    2.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1322    3.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2057    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  3  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  1 11  1  6  0  0  0
  4 12  1  6  0  0  0
  3 13  1  6  0  0  0
  8 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 20  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 25 36  1  6  0  0  0
 26 37  1  6  0  0  0
 37 38  1  0  0  0  0
  6 39  1  1  0  0  0
 32 40  1  0  0  0  0
 40 41  1  0  0  0  0
 29 41  1  0  0  0  0
 33 42  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 41 44  1  6  0  0  0
 24 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
  2 49  1  1  0  0  0
 21 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 22  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 52  1  0  0  0  0
 54 57  1  0  0  0  0
M  END
>  <Mol_ID> (408)
454

>  <Formula> (408)
C43H51N3O11

>  <MolWeight> (408)
785.87854

>  <Cat> (408)
S1790

>  <Name> (408)
Rifaximin

>  <Synonyms> (408)
N/A

>  <Target> (408)
DNA/RNA Synthesis

>  <Form> (408)
free base

>  <CAS> (408)
80621-81-4

>  <URL> (408)
http://selleckchem.com/products/Rifaximin(Xifaxan).html

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/01132616052D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 25 29  2  0  0  0  0
 27 30  1  1  0  0  0
 23 31  1  1  0  0  0
  5 32  1  1  0  0  0
M  END
>  <Mol_ID> (409)
455

>  <Formula> (409)
C25H38O5

>  <MolWeight> (409)
418.56622

>  <Cat> (409)
S1792

>  <Name> (409)
Simvastatin (MK 733)

>  <Synonyms> (409)
MK-0733, MK 733

>  <Target> (409)
Apoptosis related,Autophagy,Ferroptosis,HMG-CoA Reductase,Mitophagy

>  <Form> (409)
free base

>  <CAS> (409)
79902-63-9

>  <URL> (409)
http://selleckchem.com/products/Simvastatin(Zocor).html

$$$$
ALTACE (ramipril).cdx
csChFnd80/01132616052D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4618    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    8.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164    4.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1858    4.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8858    5.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9490    6.8597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1164    3.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0532    2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3321    3.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2391    8.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2023    9.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5659    8.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 16 15  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 19  1  6  0  0  0
 22 27  1  6  0  0  0
 24 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (410)
456

>  <Formula> (410)
C23H32N2O5

>  <MolWeight> (410)
416.51058

>  <Cat> (410)
S1793

>  <Name> (410)
Ramipril

>  <Synonyms> (410)
HOE-498

>  <Target> (410)
ACE,RAAS

>  <Form> (410)
free base

>  <CAS> (410)
87333-19-5

>  <URL> (410)
http://selleckchem.com/products/Ramipril(Altace).html

$$$$
FENOFIBRATE (MICRONIZED) (fenofibrate).cdx
csChFnd80/01132616052D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (411)
457

>  <Formula> (411)
C20H21ClO4

>  <MolWeight> (411)
360.83134

>  <Cat> (411)
S1794

>  <Name> (411)
Fenofibrate (NSC-281319)

>  <Synonyms> (411)
NSC-281319

>  <Target> (411)
Autophagy,P450 (e.g. CYP17),PPAR

>  <Form> (411)
free base

>  <CAS> (411)
49562-28-9

>  <URL> (411)
http://selleckchem.com/products/Fenofibrate(Tricor).html

$$$$
RANEXA (ranolazine).cdx
csChFnd80/01132616052D

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (412)
458

>  <Formula> (412)
C24H33N3O4

>  <MolWeight> (412)
427.53652

>  <Cat> (412)
S1799

>  <Name> (412)
Ranolazine

>  <Synonyms> (412)
CVT 303, RS 43285-003

>  <Target> (412)
Calcium Channel

>  <Form> (412)
Free Base

>  <CAS> (412)
95635-55-5

>  <URL> (412)
http://selleckchem.com/products/Ranolazine(Ranexa).html

$$$$
RANITIDINE (ranitidine).cdx
csChFnd80/01132616052D

 22 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912    2.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3893    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910    3.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030    4.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035    4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3117    3.5905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5199    4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9364    4.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    2.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    1.4905    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.3570    0.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5695    2.1905    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.5695    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    4.2905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1201    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (413)
459

>  <Formula> (413)
C13H23ClN4O3S

>  <MolWeight> (413)
350.86472

>  <Cat> (413)
S1801

>  <Name> (413)
Ranitidine Hydrochloride

>  <Synonyms> (413)
AH19065

>  <Target> (413)
Histamine Receptor

>  <Form> (413)
Hydrochloride

>  <CAS> (413)
66357-59-3

>  <URL> (413)
http://selleckchem.com/products/Ranitidine-hydrochloride(Zantac).html

$$$$
Acipimox.cdx
csChFnd80/01132616052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (414)
460

>  <Formula> (414)
C6H6N2O3

>  <MolWeight> (414)
154.12344

>  <Cat> (414)
S1806

>  <Name> (414)
Acipimox

>  <Synonyms> (414)
Olbemox,K-9321

>  <Target> (414)
Others

>  <Form> (414)
free base

>  <CAS> (414)
51037-30-0

>  <URL> (414)
http://selleckchem.com/products/Acipimox.html

$$$$
ADALAT (nifedipine).cdx
csChFnd80/01132616052D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6247    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4019    5.2575    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.3884    4.2710    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7629    6.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (415)
462

>  <Formula> (415)
C17H18N2O6

>  <MolWeight> (415)
346.33462

>  <Cat> (415)
S1808

>  <Name> (415)
Nifedipine (BAY-a-1040)

>  <Synonyms> (415)
BAY-a-1040

>  <Target> (415)
Calcium Channel

>  <Form> (415)
free base

>  <CAS> (415)
21829-25-4

>  <URL> (415)
http://selleckchem.com/products/Nifedipine(Adalat).html

$$$$
Amiloride hydrochloride.cdx
csChFnd80/01132616052D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376    5.3651    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  2  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (416)
463

>  <Formula> (416)
C6H9Cl2N7O

>  <MolWeight> (416)
266.08796

>  <Cat> (416)
S1811

>  <Name> (416)
Amiloride (MK-870) HCl

>  <Synonyms> (416)
MK-870 HCl

>  <Target> (416)
Calcium Channel,Serine Protease,Sodium Channel

>  <Form> (416)
Hydrochloride

>  <CAS> (416)
2016-88-8

>  <URL> (416)
http://selleckchem.com/products/Amiloride-hydrochloride(Midamor).html

$$$$
Baricitinib.cdx
csChFnd80/01132616052D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.7433    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211    0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688    1.1347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2190    6.2928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9968    6.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1433    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1 22  1  0  0  0  0
M  END
>  <Mol_ID> (417)
464

>  <Formula> (417)
C16H17N7O2S

>  <MolWeight> (417)
371.41688

>  <Cat> (417)
S2851

>  <Name> (417)
Baricitinib (INCB028050)

>  <Synonyms> (417)
LY3009104

>  <Target> (417)
COVID-19,JAK

>  <Form> (417)
free base

>  <CAS> (417)
1187594-09-7

>  <URL> (417)
http://selleckchem.com/products/baricitinib-ly3009104.html

$$$$
CAPITROL (chloroxine).cdx
csChFnd80/01132616052D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  2 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (418)
467

>  <Formula> (418)
C9H5Cl2NO

>  <MolWeight> (418)
214.0481

>  <Cat> (418)
S1839

>  <Name> (418)
Chloroxine

>  <Synonyms> (418)
N/A

>  <Target> (418)
Bacterial

>  <Form> (418)
free base

>  <CAS> (418)
773-76-2

>  <URL> (418)
http://selleckchem.com/products/Chloroxine.html

$$$$
CEENU (lomustine).cdx
csChFnd80/01132616052D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2873    4.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
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M  END
>  <Mol_ID> (419)
468

>  <Formula> (419)
C9H16ClN3O2

>  <MolWeight> (419)
233.69524

>  <Cat> (419)
S1840

>  <Name> (419)
Lomustine

>  <Synonyms> (419)
NSC79037, Gleostine, CeeNU, CCNU

>  <Target> (419)
DNA/RNA Synthesis

>  <Form> (419)
free base

>  <CAS> (419)
13010-47-4

>  <URL> (419)
http://selleckchem.com/products/Lomustine(CeeNU).html

$$$$
cimetidine.cdx
csChFnd80/01132616052D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.8200    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    3.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200    4.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    3.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    1.4307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5300    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9300    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4276    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
>  <Mol_ID> (420)
470

>  <Formula> (420)
C10H16N6S

>  <MolWeight> (420)
252.33924

>  <Cat> (420)
S1845

>  <Name> (420)
Cimetidine

>  <Synonyms> (420)
SKF-92334

>  <Target> (420)
Histamine Receptor

>  <Form> (420)
free base

>  <CAS> (420)
51481-61-9

>  <URL> (420)
http://selleckchem.com/products/Cimetidine(Tagamet).html

$$$$
clemastine fumarate.cdx
csChFnd80/01132616052D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.2569    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    6.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    6.4325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8404    4.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9368    4.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0386    2.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7754    6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836    7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 12  1  0  0  0  0
  8 17  1  1  0  0  0
  8 18  1  6  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 23 17  1  0  0  0  0
 13 24  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (421)
471

>  <Formula> (421)
C25H30ClNO5

>  <MolWeight> (421)
459.9624

>  <Cat> (421)
S1847

>  <Name> (421)
Clemastine (HS-592) fumarate

>  <Synonyms> (421)
HS-592 fumarate, Meclastine fumarate

>  <Target> (421)
Autophagy,Histamine Receptor,mTOR

>  <Form> (421)
Fumarate

>  <CAS> (421)
14976-57-9

>  <URL> (421)
http://selleckchem.com/products/Clemastine-Fumarate.html

$$$$
Daidzein.cdx
csChFnd80/01132616052D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (422)
472

>  <Formula> (422)
C15H10O4

>  <MolWeight> (422)
254.2375

>  <Cat> (422)
S1849

>  <Name> (422)
Daidzein

>  <Synonyms> (422)
N/A

>  <Target> (422)
PPAR

>  <Form> (422)
free base

>  <CAS> (422)
486-66-8

>  <URL> (422)
http://selleckchem.com/products/Daidzein.html

$$$$
Methylthiouracil.cdx
csChFnd80/01132616052D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  2  0  0  0  0
  1  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (423)
473

>  <Formula> (423)
C5H6N2OS

>  <MolWeight> (423)
142.17894

>  <Cat> (423)
S3138

>  <Name> (423)
Methylthiouracil

>  <Synonyms> (423)
NSC-193526, NSC-9378,MTU

>  <Target> (423)
ERK,Interleukins,NF-¦ÊB,TNF-alpha

>  <Form> (423)
free base

>  <CAS> (423)
56-04-2

>  <URL> (423)
http://selleckchem.com/products/methylthiouracil.html

$$$$
LANIAZID (isoniazid).cdx
csChFnd80/01132616052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (424)
474

>  <Formula> (424)
C6H7N3O

>  <MolWeight> (424)
137.13928

>  <Cat> (424)
S1937

>  <Name> (424)
Isoniazid

>  <Synonyms> (424)
N/A

>  <Target> (424)
Fatty Acid Synthase

>  <Form> (424)
free base

>  <CAS> (424)
54-85-3

>  <URL> (424)
http://selleckchem.com/products/Isoniazid(Tubizid).html

$$$$
LEXXEL (enalapril maleate).cdx
csChFnd80/01132616052D

 35 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    2.1776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2038    2.3062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1438    3.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4414    4.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0672    4.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4949    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8263    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4606    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1630    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5679    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2703    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5679    3.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1630    3.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6703    2.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0606    2.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  1  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 21 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 28 35  2  0  0  0  0
M  END
>  <Mol_ID> (425)
476

>  <Formula> (425)
C24H32N2O9

>  <MolWeight> (425)
492.51888

>  <Cat> (425)
S1941

>  <Name> (425)
Enalapril Maleate

>  <Synonyms> (425)
MK-421 Maleate

>  <Target> (425)
ACE,RAAS

>  <Form> (425)
Maleate

>  <CAS> (425)
76095-16-4

>  <URL> (425)
http://selleckchem.com/products/Enalapril-maleate(Vasotec).html

$$$$
MENADIONE (menadione).cdx
csChFnd80/01132616052D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (426)
477

>  <Formula> (426)
C11H8O2

>  <MolWeight> (426)
172.18002

>  <Cat> (426)
S1949

>  <Name> (426)
Menadione (NSC 4170)

>  <Synonyms> (426)
Vitamin K3,NSC 4170

>  <Target> (426)
CDK,DNA/RNA Synthesis,phosphatase

>  <Form> (426)
free base

>  <CAS> (426)
58-27-5

>  <URL> (426)
http://selleckchem.com/products/Menadione.html

$$$$
Metformin hydrochloride.cdx
csChFnd80/01132616052D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140    1.9976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (427)
478

>  <Formula> (427)
C4H12ClN5

>  <MolWeight> (427)
165.62458

>  <Cat> (427)
S1950

>  <Name> (427)
Metformin HCl

>  <Synonyms> (427)
1,1-Dimethylbiguanide HCl

>  <Target> (427)
Autophagy,Carbohydrate Metabolism,JNK,Mitophagy,p38 MAPK

>  <Form> (427)
Hydrochloride

>  <CAS> (427)
1115-70-4

>  <URL> (427)
http://selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

$$$$
Methoxsalen.cdx
csChFnd80/01132616052D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (428)
479

>  <Formula> (428)
C12H8O4

>  <MolWeight> (428)
216.18952

>  <Cat> (428)
S1952

>  <Name> (428)
Methoxsalen

>  <Synonyms> (428)
Xanthotoxin, NCI-C55903

>  <Target> (428)
P450 (e.g. CYP17)

>  <Form> (428)
free base

>  <CAS> (428)
298-81-7

>  <URL> (428)
http://selleckchem.com/products/Methoxsalen(Oxsoralen).html

$$$$
MYSOLINE (primidone).cdx
csChFnd80/01132616052D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    3.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  5 16  2  0  0  0  0
M  END
>  <Mol_ID> (429)
481

>  <Formula> (429)
C12H14N2O2

>  <MolWeight> (429)
218.25176

>  <Cat> (429)
S1965

>  <Name> (429)
Primidone

>  <Synonyms> (429)
NCI-C56360

>  <Target> (429)
Sodium Channel

>  <Form> (429)
free base

>  <CAS> (429)
125-33-7

>  <URL> (429)
http://selleckchem.com/products/Primidone(Mysoline).html

$$$$
Nefiracetam.cdx
csChFnd80/01132616052D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    3.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    5.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    5.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    2.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17  2  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (430)
482

>  <Formula> (430)
C14H18N2O2

>  <MolWeight> (430)
246.30492

>  <Cat> (430)
S1969

>  <Name> (430)
Nefiracetam

>  <Synonyms> (430)
DZL 221

>  <Target> (430)
GABA Receptor

>  <Form> (430)
free base

>  <CAS> (430)
77191-36-7

>  <URL> (430)
http://selleckchem.com/products/Nefiracetam(Translon).html

$$$$
Nicorandil.cdx
csChFnd80/01132616052D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.9035    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (431)
483

>  <Formula> (431)
C8H9N3O4

>  <MolWeight> (431)
211.17476

>  <Cat> (431)
S1971

>  <Name> (431)
Nicorandil

>  <Synonyms> (431)
SG-75

>  <Target> (431)
Potassium Channel

>  <Form> (431)
free base

>  <CAS> (431)
65141-46-0

>  <URL> (431)
http://selleckchem.com/products/Nicorandil(Ikorel).html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/01132616052D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508    9.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574   10.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    9.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    8.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    9.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    8.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    9.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   10.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654   10.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   11.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861   12.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927   13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8356   13.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8781    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5154    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9402    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 38  1  0  0  0  0
 33 41  1  0  0  0  0
 32 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (432)
484

>  <Formula> (432)
C32H37NO8

>  <MolWeight> (432)
563.63808

>  <Cat> (432)
S1972

>  <Name> (432)
Tamoxifen (ICI 46474) Citrate

>  <Synonyms> (432)
Istubal,ICI 46474 Citrate

>  <Target> (432)
Apoptosis related,Autophagy,Estrogen/progestogen Receptor,HSP (HSP90)

>  <Form> (432)
Citrate

>  <CAS> (432)
54965-24-1

>  <URL> (432)
http://selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

$$$$
PF 3716556.cdx
csChFnd80/01132616052D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.4038    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7975    1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6204    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0155    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  7 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
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 21 18  2  0  0  0  0
 20 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (433)
485

>  <Formula> (433)
C22H26N4O3

>  <MolWeight> (433)
394.46684

>  <Cat> (433)
S2222

>  <Name> (433)
PF-3716556

>  <Synonyms> (433)
N/A

>  <Target> (433)
ATPase,Proton Pump

>  <Form> (433)
Free Base

>  <CAS> (433)
928774-43-0

>  <URL> (433)
http://selleckchem.com/products/PF-3716556.html

$$$$
PAMINE (methscopolamine bromide).cdx
csChFnd80/01132616052D

 28 30  0  0  0  0  0  0  0  0999 V2000
    7.4333    7.3555    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    2.2928    4.7304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9900    4.2187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5882    5.4844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8713    6.0431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2928    7.4943    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1568    5.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005    4.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528    4.5934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2479    6.8374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2994    3.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712    7.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4974    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0810    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7057    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4974    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7099    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9181    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
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  8  9  1  0  0  0  0
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  4 10  1  0  0  0  0
 10  3  1  0  0  0  0
  6 11  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 21  1  0  0  0  0
M  END
>  <Mol_ID> (434)
486

>  <Formula> (434)
C18H24BrNO4

>  <MolWeight> (434)
398.29146

>  <Cat> (434)
S1978

>  <Name> (434)
Methscopolamine

>  <Synonyms> (434)
N/A

>  <Target> (434)
AChR

>  <Form> (434)
quaternary-N bromide salt

>  <CAS> (434)
155-41-9

>  <URL> (434)
http://selleckchem.com/products/Methscopolamine-bromide(Pamine).html

$$$$
untitled.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (435)
489

>  <Formula> (435)
C29H41F2N5O

>  <MolWeight> (435)
513.6655464

>  <Cat> (435)
S2003

>  <Name> (435)
Maraviroc (UK-427857)

>  <Synonyms> (435)
Celsentri,UK-427857

>  <Target> (435)
CCR,HIV

>  <Form> (435)
free base

>  <CAS> (435)
376348-65-1

>  <URL> (435)
http://selleckchem.com/products/Maraviroc.html

$$$$
pyrimethamine.cdx
csChFnd80/01132616052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  6 10  1  0  0  0  0
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 11 12  2  0  0  0  0
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M  END
>  <Mol_ID> (436)
491

>  <Formula> (436)
C12H13ClN4

>  <MolWeight> (436)
248.71142

>  <Cat> (436)
S2006

>  <Name> (436)
Pyrimethamine

>  <Synonyms> (436)
RP 4753

>  <Target> (436)
DHFR

>  <Form> (436)
free base

>  <CAS> (436)
58-14-0

>  <URL> (436)
http://selleckchem.com/products/Pyrimethamine.html

$$$$
Sulindac.cdx
csChFnd80/01132616052D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.1539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2539    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6490    1.2124    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (437)
492

>  <Formula> (437)
C20H17FO3S

>  <MolWeight> (437)
356.4105832

>  <Cat> (437)
S2007

>  <Name> (437)
Sulindac

>  <Synonyms> (437)
MK-231

>  <Target> (437)
COX

>  <Form> (437)
free base

>  <CAS> (437)
38194-50-2

>  <URL> (437)
http://selleckchem.com/products/Sulindac(Clinoril).html

$$$$
Silibinin.cdx
csChFnd80/01132616052D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (438)
495

>  <Formula> (438)
C25H22O10

>  <MolWeight> (438)
482.43618

>  <Cat> (438)
S2357

>  <Name> (438)
Silibinin (NSC 651520)

>  <Synonyms> (438)
Silybin, Silibinin A, Silymarin I, Flavobin

>  <Target> (438)
Others

>  <Form> (438)
free base

>  <CAS> (438)
22888-70-6

>  <URL> (438)
http://selleckchem.com/products/Silibinin(Silybin).html

$$$$
Silymarin.cdx
csChFnd80/01132616052D

 35 39  0  0  0  0  0  0  0  0999 V2000
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    7.6927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5927    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.8927    3.6331    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.9927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5927    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0927    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6927    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6903    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903    7.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
  6 28  1  0  0  0  0
  1 29  1  0  0  0  0
 29 30  1  0  0  0  0
  7  8  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 33  2  0  0  0  0
 24 34  1  0  0  0  0
 26 35  1  0  0  0  0
M  END
>  <Mol_ID> (439)
496

>  <Formula> (439)
C25H22O10

>  <MolWeight> (439)
482.43618

>  <Cat> (439)
S2358

>  <Name> (439)
Silymarin

>  <Synonyms> (439)
Silybin B

>  <Target> (439)
Antioxidant

>  <Form> (439)
free base

>  <CAS> (439)
65666-07-1

>  <URL> (439)
http://selleckchem.com/products/Silymarin(Silybin-B).html

$$$$
Synephrine.cdx
csChFnd80/01132616052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (440)
498

>  <Formula> (440)
C9H13NO2

>  <MolWeight> (440)
167.20502

>  <Cat> (440)
S2362

>  <Name> (440)
Synephrine

>  <Synonyms> (440)
Oxedrine

>  <Target> (440)
Adrenergic Receptor

>  <Form> (440)
free base

>  <CAS> (440)
94-07-5

>  <URL> (440)
http://selleckchem.com/products/Synephrine(Oxedrine).html

$$$$
Tangeretin.cdx
csChFnd80/01132616052D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.5605    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
  1 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 21  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (441)
499

>  <Formula> (441)
C20H20O7

>  <MolWeight> (441)
372.3686

>  <Cat> (441)
S2363

>  <Name> (441)
Tangeretin

>  <Synonyms> (441)
Tangeritin

>  <Target> (441)
Antioxidant

>  <Form> (441)
free base

>  <CAS> (441)
481-53-8

>  <URL> (441)
http://selleckchem.com/products/Tangeretin(Tangeritin).html

$$$$
Tanshinone I.cdx
csChFnd80/01132616052D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    0.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
  6 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (442)
500

>  <Formula> (442)
C18H12O3

>  <MolWeight> (442)
276.28608

>  <Cat> (442)
S2364

>  <Name> (442)
Tanshinone I

>  <Synonyms> (442)
N/A

>  <Target> (442)
Phospholipase (e.g. PLA)

>  <Form> (442)
free base

>  <CAS> (442)
568-73-0

>  <URL> (442)
http://selleckchem.com/products/Tanshinone-I.html

$$$$
Tanshinone IIA.cdx
csChFnd80/01132616052D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (443)
501

>  <Formula> (443)
C19H18O3

>  <MolWeight> (443)
294.34442

>  <Cat> (443)
S2365

>  <Name> (443)
Tanshinone IIA

>  <Synonyms> (443)
Tanshinone B

>  <Target> (443)
Lipase

>  <Form> (443)
free base

>  <CAS> (443)
568-72-9

>  <URL> (443)
http://selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

$$$$
Troxerutin.cdx
csChFnd80/01132616052D

 52 56  0  0  0  0  0  0  0  0999 V2000
    4.8371    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538   10.4976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413   11.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289   10.4976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 26 13  1  6  0  0  0
 26 27  1  0  0  0  0
 28 10  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
  6 33  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 38  1  6  0  0  0
 38 39  1  0  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 40  1  0  0  0  0
 30 46  1  6  0  0  0
 44 47  1  1  0  0  0
 42 48  1  1  0  0  0
 43 49  1  6  0  0  0
 41 50  1  1  0  0  0
 31 51  1  1  0  0  0
 29 52  1  1  0  0  0
M  END
>  <Mol_ID> (444)
502

>  <Formula> (444)
C33H42O19

>  <MolWeight> (444)
742.67518

>  <Cat> (444)
S2369

>  <Name> (444)
Troxerutin

>  <Synonyms> (444)
N/A

>  <Target> (444)
NLR,ROS

>  <Form> (444)
free base

>  <CAS> (444)
7085-55-4

>  <URL> (444)
http://selleckchem.com/products/Troxerutin.html

$$$$

csChFnd80/01132616052D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.5124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 22 25  1  1  0  0  0
 18 26  1  1  0  0  0
  9 27  1  1  0  0  0
  5 28  1  1  0  0  0
  2 29  1  1  0  0  0
  4 30  1  6  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 21 33  1  6  0  0  0
 17 34  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
>  <Mol_ID> (445)
503

>  <Formula> (445)
C30H48O3

>  <MolWeight> (445)
456.70032

>  <Cat> (445)
S2370

>  <Name> (445)
Ursolic Acid

>  <Synonyms> (445)
NSC 167406, NSC-4060, Prunol, Urson, Malol

>  <Target> (445)
Others

>  <Form> (445)
free base

>  <CAS> (445)
77-52-1

>  <URL> (445)
http://selleckchem.com/products/Ursolic-acid(Malol).html

$$$$
Vanillylacetone.cdx
csChFnd80/01132616052D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (446)
504

>  <Formula> (446)
C11H14O3

>  <MolWeight> (446)
194.22706

>  <Cat> (446)
S2371

>  <Name> (446)
Vanillylacetone

>  <Synonyms> (446)
NSC 15335

>  <Target> (446)
NF-¦ÊB

>  <Form> (446)
free base

>  <CAS> (446)
122-48-5

>  <URL> (446)
http://selleckchem.com/products/Vanillylacetone.html

$$$$
Aloin.cdx
csChFnd80/01132616052D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.6903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 12  1  0  0  0  0
  6 21  1  1  0  0  0
  4 22  1  1  0  0  0
  3 23  1  1  0  0  0
  7 24  1  1  0  0  0
  5 25  1  6  0  0  0
  1 26  1  6  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 32  2  0  0  0  0
M  END
>  <Mol_ID> (447)
508

>  <Formula> (447)
C21H22O9

>  <MolWeight> (447)
418.39398

>  <Cat> (447)
S2375

>  <Name> (447)
Aloin

>  <Synonyms> (447)
Barbaloin, Barbalin

>  <Target> (447)
Tyrosinase

>  <Form> (447)
free base

>  <CAS> (447)
1415-73-2

>  <URL> (447)
http://selleckchem.com/products/Aloin(Barbaloin).html

$$$$
Ammonium Glycyrrhizinate.cdx
csChFnd80/01132616052D

 64 69  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1201    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9077    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9699    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9699    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7575    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4825    4.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    5.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7373   10.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9398   10.9011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1634   10.2208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3644   10.9011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3644   12.3009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1634   12.9812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9398   12.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1690   14.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5697   10.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5697   13.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1690    8.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9636   15.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3800   15.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7274   11.6011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1416    0.2188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  6  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
  4 30  1  6  0  0  0
  5 31  1  6  0  0  0
  1 32  1  1  0  0  0
  1 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 13 36  2  0  0  0  0
  9 37  1  1  0  0  0
 12 38  1  1  0  0  0
 17 39  1  1  0  0  0
 24 40  1  1  0  0  0
 26 41  1  1  0  0  0
 28 42  1  1  0  0  0
 11 43  1  6  0  0  0
 18 44  1  6  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 27 47  1  6  0  0  0
 41 48  1  0  0  0  0
 41 49  2  0  0  0  0
 29 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 51  1  0  0  0  0
 55 57  1  6  0  0  0
 53 58  1  6  0  0  0
 54 59  1  1  0  0  0
 52 60  1  1  0  0  0
 57 61  2  0  0  0  0
 57 62  1  0  0  0  0
 51 63  1  1  0  0  0
M  END
>  <Mol_ID> (448)
509

>  <Formula> (448)
C42H65NO16

>  <MolWeight> (448)
839.9626

>  <Cat> (448)
S2376

>  <Name> (448)
Ammonium Glycyrrhizinate

>  <Synonyms> (448)
AMGZ, Glycyram, Glycyrrhizin ammonium salt, Glycyrrhizic acid ammonium salt

>  <Target> (448)
Dehydrogenase,High-mobility Group

>  <Form> (448)
Glycyrrhizic acid salt

>  <CAS> (448)
1407-03-0

>  <URL> (448)
http://selleckchem.com/products/Ammonium-Glycyrrhizinate(AMGZ).html

$$$$
Biochanin A.cdx
csChFnd80/01132616052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (449)
510

>  <Formula> (449)
C16H12O5

>  <MolWeight> (449)
284.26348

>  <Cat> (449)
S2377

>  <Name> (449)
Biochanin A

>  <Synonyms> (449)
4-Methylgenistein

>  <Target> (449)
FAAH

>  <Form> (449)
free base

>  <CAS> (449)
491-80-5

>  <URL> (449)
http://selleckchem.com/products/Biochanin-A(4-Methylgenistein).html

$$$$
Butylscopolamine bromide.cdx
csChFnd80/01132616052D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.5396    6.5698    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    8.4722    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4722    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8970    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8970    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0999    5.4760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7970    4.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3953    6.2300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6783    6.7887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0999    8.2398    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.9638    6.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    4.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    5.0225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6783    7.7616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550    7.5830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908    3.6295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    4.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4679    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874    8.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498   10.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   11.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   12.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    9.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19  8  1  6  0  0  0
 14 20  1  6  0  0  0
 13 21  1  6  0  0  0
 12 22  1  6  0  0  0
 11 23  1  1  0  0  0
 10 24  1  1  0  0  0
  9 25  2  0  0  0  0
 24 26  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <Mol_ID> (450)
511

>  <Formula> (450)
C21H30BrNO4

>  <MolWeight> (450)
440.3712

>  <Cat> (450)
S2378

>  <Name> (450)
Butylscopolamine Bromide

>  <Synonyms> (450)
Scopolamine Butylbromide,(-)-Scopolamine butylbromide, Hyoscine butylbromide

>  <Target> (450)
AChR

>  <Form> (450)
Bromide

>  <CAS> (450)
149-64-4

>  <URL> (450)
http://selleckchem.com/products/butylscopolamine-bromide.html

$$$$
Dioscin.cdx
csChFnd80/01132616052D

 69 77  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    7.5097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.8097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    7.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    9.6097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    6.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.5097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    9.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.8097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.5097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    8.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.6097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    6.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.5097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    7.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1201    9.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    6.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    7.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5450    9.6097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   16.9699   11.0097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7575   11.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450   11.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3014    9.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1243   10.3097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3014   11.4424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4557   10.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4557   12.1424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1243   12.5750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   22.8673   12.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7210   13.7882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4420   14.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3094   13.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8497   14.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7575   10.3049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326   10.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1074    3.4615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8765    4.1284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6834    3.4615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6834    2.0620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8765    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1074    2.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5450    8.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6931   13.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9390   12.7947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1142    9.3198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 14  9  1  0  0  0  0
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 18 19  1  0  0  0  0
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 21 17  1  0  0  0  0
 18 22  2  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 35 32  1  0  0  0  0
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 39 40  1  0  0  0  0
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 38 41  1  1  0  0  0
 27 42  1  1  0  0  0
 24 43  1  1  0  0  0
 19 44  1  1  0  0  0
 14 45  1  1  0  0  0
  6 46  1  1  0  0  0
  1 47  1  1  0  0  0
  3 48  1  1  0  0  0
  5 49  1  1  0  0  0
 11 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 51  1  0  0  0  0
 52 57  1  1  0  0  0
 53 58  1  1  0  0  0
 55 59  1  1  0  0  0
 51 60  1  1  0  0  0
  2 61  1  6  0  0  0
 54 62  1  6  0  0  0
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 25 64  1  6  0  0  0
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 31 68  1  6  0  0  0
 45 69  1  0  0  0  0
M  END
>  <Mol_ID> (451)
512

>  <Formula> (451)
C45H72O16

>  <MolWeight> (451)
869.04358

>  <Cat> (451)
S2379

>  <Name> (451)
Dioscin

>  <Synonyms> (451)
Collettiside III, Saponin

>  <Target> (451)
Others

>  <Form> (451)
free base

>  <CAS> (451)
19057-60-4

>  <URL> (451)
http://selleckchem.com/products/Dioscin(Collettiside-III).html

$$$$
Diosmetin.cdx
csChFnd80/01132616052D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (452)
513

>  <Formula> (452)
C16H12O6

>  <MolWeight> (452)
300.26288

>  <Cat> (452)
S2380

>  <Name> (452)
Diosmetin

>  <Synonyms> (452)
Luteolin 4-methyl ether

>  <Target> (452)
P450 (e.g. CYP17)

>  <Form> (452)
free base

>  <CAS> (452)
520-34-3

>  <URL> (452)
http://selleckchem.com/products/Diosmetin(Luteolin-4-methyl-ether).html

$$$$
Gastrodin.cdx
csChFnd80/01132616052D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  6  8  1  1  0  0  0
  2  9  1  1  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1 18  1  6  0  0  0
  3 19  1  6  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (453)
515

>  <Formula> (453)
C13H18O7

>  <MolWeight> (453)
286.27782

>  <Cat> (453)
S2383

>  <Name> (453)
Gastrodin

>  <Synonyms> (453)
Gastrodine

>  <Target> (453)
Immunology & Inflammation related

>  <Form> (453)
free base

>  <CAS> (453)
62499-27-8

>  <URL> (453)
http://selleckchem.com/products/Gastrodin(Gastrodine).html

$$$$
Indirubin.cdx
csChFnd80/01132616052D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    5.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    7.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    8.1635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    7.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    3.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    4.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2683    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
M  END
>  <Mol_ID> (454)
518

>  <Formula> (454)
C16H10N2O2

>  <MolWeight> (454)
262.2628

>  <Cat> (454)
S2386

>  <Name> (454)
Indirubin?(NSC 105327)

>  <Synonyms> (454)
NSC 105327

>  <Target> (454)
GSK-3

>  <Form> (454)
free base

>  <CAS> (454)
479-41-4

>  <URL> (454)
http://selleckchem.com/products/Indirubin.html

$$$$

csChFnd80/01132616052D

 46 51  0  0  0  0  0  0  0  0999 V2000
    2.2778    9.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    7.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    7.2620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7027    7.9620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7027    9.3620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4903   10.0620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1276    7.9620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1276    9.3620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9152   10.0620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3132    7.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7132    7.0578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7027   10.7620    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9069    8.7349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069    6.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3400   10.0620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3400   11.4620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9152   11.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7090   11.4328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7090    7.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5525    9.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1234   10.7596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3486   12.8571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7016   12.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1016   12.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903   11.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778   12.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382    6.8391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8276    6.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0840    8.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5424    7.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    9.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   10.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5632    3.0474    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
  5 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  6  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  0  0  0  0
  9 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  7 32  1  0  0  0  0
 28 33  1  6  0  0  0
  9 34  1  1  0  0  0
 29 35  1  1  0  0  0
 31 36  1  1  0  0  0
 36 37  1  0  0  0  0
  6 38  1  6  0  0  0
 38 39  1  0  0  0  0
  4 40  1  1  0  0  0
  7 41  1  1  0  0  0
  8 42  1  1  0  0  0
 33 43  1  0  0  0  0
 13 44  1  0  0  0  0
 44 45  1  0  0  0  0
 11 12  1  6  0  0  0
M  END
>  <Mol_ID> (455)
519

>  <Formula> (455)
C32H45BrN2O8

>  <MolWeight> (455)
665.6123

>  <Cat> (455)
S2387

>  <Name> (455)
Lappaconite HBr

>  <Synonyms> (455)
N/A

>  <Target> (455)
ADC Cytotoxin,Immunology & Inflammation related

>  <Form> (455)
Hydrobromide

>  <CAS> (455)
97792-45-5

>  <URL> (455)
http://selleckchem.com/products/Lappaconite-Hydrobromide.html

$$$$
L-carnitine.cdx
csChFnd80/01132616052D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  6  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
M  END
>  <Mol_ID> (456)
520

>  <Formula> (456)
C7H15NO3

>  <MolWeight> (456)
161.1989

>  <Cat> (456)
S2388

>  <Name> (456)
L-carnitine

>  <Synonyms> (456)
Levocarnitine,Carnitor, vitamin BT, Karnitin,L(-)-Carnitine

>  <Target> (456)
Others

>  <Form> (456)
quaternary-N  salt

>  <CAS> (456)
541-15-1

>  <URL> (456)
http://selleckchem.com/products/L-carnitine(Levocarnitine).html

$$$$
Naringin Dihydrochalcone.cdx
csChFnd80/01132616052D

 42 45  0  0  0  0  0  0  0  0999 V2000
    8.4307    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4307    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434    9.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434    6.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434   10.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2733    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4818    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6904    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647   10.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9032    9.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1159    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1159    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9032    6.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6904    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3245    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2221    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136    7.3584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0136    8.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8008    9.4590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5880    8.7588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5880    7.3584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8008    6.6582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8008   10.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922   11.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296    4.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    3.4673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4005    4.1391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2044    3.4673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2044    2.0673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4005    1.3955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6293    2.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420    2.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    5.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    9.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
  1 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 23 27  1  1  0  0  0
 25 28  1  1  0  0  0
 27 29  1  0  0  0  0
 26 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 31 37  1  1  0  0  0
 35 38  1  1  0  0  0
 33 39  1  1  0  0  0
 32 40  1  1  0  0  0
 34 41  1  6  0  0  0
 24 42  1  6  0  0  0
M  END
>  <Mol_ID> (457)
521

>  <Formula> (457)
C27H34O14

>  <MolWeight> (457)
582.55046

>  <Cat> (457)
S2389

>  <Name> (457)
Naringin Dihydrochalcone

>  <Synonyms> (457)
N/A

>  <Target> (457)
P450 (e.g. CYP17)

>  <Form> (457)
free base

>  <CAS> (457)
18916-17-1

>  <URL> (457)
http://selleckchem.com/products/Naringin-Dihydrochalcone(Naringin-DC).html

$$$$
Polydatin.cdx
csChFnd80/01132616052D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
  6 24  1  1  0  0  0
  2 25  1  1  0  0  0
  1 26  1  6  0  0  0
  3 27  1  6  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (458)
522

>  <Formula> (458)
C20H22O8

>  <MolWeight> (458)
390.38388

>  <Cat> (458)
S2390

>  <Name> (458)
Polydatin

>  <Synonyms> (458)
Piceid

>  <Target> (458)
Phospholipase (e.g. PLA)

>  <Form> (458)
free base

>  <CAS> (458)
65914-17-2

>  <URL> (458)
http://selleckchem.com/products/Polydatin(Piceid).html

$$$$
Metoprolol tartrate.cdx
csChFnd80/01132616052D

 48 47  0  0  0  0  0  0  0  0999 V2000
   23.1152    4.7707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3318    5.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9027    5.4707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6903    4.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5443    4.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3318    6.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4779    5.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6903    3.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9027    6.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1152    3.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9274   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7254   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299   11.3331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304   12.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   10.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8239    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    8.9100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9224   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214   10.1215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0209   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214   12.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4199   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    7.6984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9274    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7254    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299    5.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304    6.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    3.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8239    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    2.7543    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9224    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214    3.9659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0209    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214    6.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4199    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    1.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  3  9  1  6  0  0  0
  1 10  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 42 48  1  0  0  0  0
M  END
>  <Mol_ID> (459)
523

>  <Formula> (459)
C34H56N2O12

>  <MolWeight> (459)
684.81464

>  <Cat> (459)
S1856

>  <Name> (459)
Metoprolol Tartrate

>  <Synonyms> (459)
CGP 2175E

>  <Target> (459)
Adrenergic Receptor

>  <Form> (459)
Tartrate

>  <CAS> (459)
56392-17-7

>  <URL> (459)
http://selleckchem.com/products/metoprolol-tartrate.html

$$$$
Nimesulide.cdx
csChFnd80/01132616052D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    8.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    5.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  3 14  1  0  0  0  0
  9 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  9  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (460)
524

>  <Formula> (460)
C13H12N2O5S

>  <MolWeight> (460)
308.30978

>  <Cat> (460)
S2040

>  <Name> (460)
Nimesulide

>  <Synonyms> (460)
N/A

>  <Target> (460)
COX

>  <Form> (460)
free base

>  <CAS> (460)
51803-78-2

>  <URL> (460)
http://selleckchem.com/products/Nimesulide.html

$$$$
Noradrenaline bitartrate.cdx
csChFnd80/01132616052D

 26 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6082    1.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8206    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0288    1.5483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8206    3.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2371    2.2458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4453    1.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6535    2.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4453    0.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3288    0.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5371    3.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9371    3.4583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7288    0.3358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0722    1.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  1  0  0  0
  9 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 16 22  1  1  0  0  0
 18 23  1  1  0  0  0
 18 24  1  6  0  0  0
 16 25  1  6  0  0  0
M  END
>  <Mol_ID> (461)
525

>  <Formula> (461)
C12H19NO10

>  <MolWeight> (461)
337.27996

>  <Cat> (461)
S2615

>  <Name> (461)
Noradrenaline bitartrate monohydrate

>  <Synonyms> (461)
Levophed

>  <Target> (461)
Adrenergic Receptor

>  <Form> (461)
bitartrate monohydrate

>  <CAS> (461)
108341-18-0

>  <URL> (461)
http://selleckchem.com/products/noradrenaline-bitartrate-monohydrate-levophed.html

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/01132616052D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.5500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6619    3.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0313    2.8666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    4.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7945    5.1194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1188    4.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6251    2.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (462)
528

>  <Formula> (462)
C19H21ClN2O3S

>  <MolWeight> (462)
392.89964

>  <Cat> (462)
S2046

>  <Name> (462)
Pioglitazone HCl

>  <Synonyms> (462)
AD-4833, U-72107E

>  <Target> (462)
Ferroptosis,P450 (e.g. CYP17),PPAR

>  <Form> (462)
Hydrochloride

>  <CAS> (462)
112529-15-4

>  <URL> (462)
http://selleckchem.com/products/pioglitazone-hydrochloride-actos.html

$$$$
TZ-3 (tioconazole)cdx.cdx
csChFnd80/01132616052D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.6280    6.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6280    5.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    4.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    5.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    6.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    7.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198    4.4210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    8.6137    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    3.0234    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6322    2.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569    3.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5358    2.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4726    3.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7726    4.7068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4032    4.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (463)
530

>  <Formula> (463)
C16H13Cl3N2OS

>  <MolWeight> (463)
387.71122

>  <Cat> (463)
S1910

>  <Name> (463)
Tioconazole

>  <Synonyms> (463)
UK-20349

>  <Target> (463)
Fungal

>  <Form> (463)
free base

>  <CAS> (463)
65899-73-2

>  <URL> (463)
http://selleckchem.com/products/tioconazole.html

$$$$
AMG 458.cdx
csChFnd80/01132616052D

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  3 15  2  0  0  0  0
  5 16  1  0  0  0  0
 17 18  1  0  0  0  0
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 34 35  1  0  0  0  0
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M  END
>  <Mol_ID> (464)
533

>  <Formula> (464)
C30H29N5O5

>  <MolWeight> (464)
539.58176

>  <Cat> (464)
S2747

>  <Name> (464)
AMG-458

>  <Synonyms> (464)
N/A

>  <Target> (464)
c-Met

>  <Form> (464)
free base

>  <CAS> (464)
913376-83-7

>  <URL> (464)
http://selleckchem.com/products/amg458.html

$$$$
Arry-380.cdx
csChFnd80/01132616052D

 41 46  0  0  0  0  0  0  0  0999 V2000
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   12.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  1 10  2  0  0  0  0
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M  END
>  <Mol_ID> (465)
535

>  <Formula> (465)
C29H27N7O4S

>  <MolWeight> (465)
569.63418

>  <Cat> (465)
S2752

>  <Name> (465)
HER2-Inhibitor-1

>  <Synonyms> (465)
N/A

>  <Target> (465)
EGFR,HER2

>  <Form> (465)
free base

>  <CAS> (465)
937265-83-3

>  <URL> (465)
http://selleckchem.com/products/her2-inhibitor-1.html

$$$$
PHA-848125.cdx
csChFnd80/01132616052D

 34 38  0  0  0  0  0  0  0  0999 V2000
    4.8387   11.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387   10.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512    9.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636   10.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636   11.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512   12.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6380   11.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7409   13.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    9.7815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 12  4  1  0  0  0  0
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M  END
>  <Mol_ID> (466)
536

>  <Formula> (466)
C25H32N8O

>  <MolWeight> (466)
460.57458

>  <Cat> (466)
S2751

>  <Name> (466)
Milciclib (PHA-848125)

>  <Synonyms> (466)
N/A

>  <Target> (466)
Autophagy,CDK

>  <Form> (466)
free base

>  <CAS> (466)
802539-81-7

>  <URL> (466)
http://selleckchem.com/products/pha-848125.html

$$$$
PENETREX (enoxacin).cdx
csChFnd80/01132616052D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (467)
537

>  <Formula> (467)
C15H17FN4O3

>  <MolWeight> (467)
320.3188832

>  <Cat> (467)
S1756

>  <Name> (467)
Enoxacin

>  <Synonyms> (467)
AT-2266, CI919, Pd107779, NSC 629661

>  <Target> (467)
Topoisomerase

>  <Form> (467)
free base

>  <CAS> (467)
74011-58-8

>  <URL> (467)
http://selleckchem.com/products/Enoxacin(Penetrex).html

$$$$
AT13387.cdx
csChFnd80/01132616052D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (468)
539

>  <Formula> (468)
C24H31N3O3

>  <MolWeight> (468)
409.52124

>  <Cat> (468)
S1163

>  <Name> (468)
Onalespib (AT13387)

>  <Synonyms> (468)
N/A

>  <Target> (468)
HSP (HSP90)

>  <Form> (468)
free base

>  <CAS> (468)
912999-49-6

>  <URL> (468)
http://selleckchem.com/products/at13387.html

$$$$
AZ628.cdx
csChFnd80/01132616052D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (469)
540

>  <Formula> (469)
C27H25N5O2

>  <MolWeight> (469)
451.5197

>  <Cat> (469)
S2746

>  <Name> (469)
AZ 628

>  <Synonyms> (469)
N/A

>  <Target> (469)
Apoptosis related,Raf

>  <Form> (469)
free base

>  <CAS> (469)
878739-06-1

>  <URL> (469)
http://selleckchem.com/products/az628.html

$$$$
CHIR-98014.cdx
csChFnd80/01132616052D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (470)
541

>  <Formula> (470)
C20H17Cl2N9O2

>  <MolWeight> (470)
486.31408

>  <Cat> (470)
S2745

>  <Name> (470)
CHIR-98014

>  <Synonyms> (470)
CT98014

>  <Target> (470)
GSK-3

>  <Form> (470)
free base

>  <CAS> (470)
252935-94-7

>  <URL> (470)
http://selleckchem.com/products/chir-98014.html

$$$$
Ganetespib(STA-9090).cdx
csChFnd80/01132616052D

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Ganetespib (STA-9090)

>  <Synonyms> (471)
N/A

>  <Target> (471)
Apoptosis related,HSP (HSP90)

>  <Form> (471)
free base

>  <CAS> (471)
888216-25-9

>  <URL> (471)
http://selleckchem.com/products/ganetespib-sta-9090.html

$$$$
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csChFnd80/01132616052D

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>  <Mol_ID> (472)
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C25H23N5O2

>  <MolWeight> (472)
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>  <Cat> (472)
S2750

>  <Name> (472)
GW788388

>  <Synonyms> (472)
N/A

>  <Target> (472)
TGF-beta/Smad

>  <Form> (472)
free base

>  <CAS> (472)
452342-67-5

>  <URL> (472)
http://selleckchem.com/products/gw788388.html

$$$$
Lapatinib freebase.cdx
csChFnd80/01132616052D

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>  <Name> (473)
Lapatinib (GW-572016)

>  <Synonyms> (473)
GSK572016, GW2016

>  <Target> (473)
Autophagy,EGFR,Ferroptosis,HER2

>  <Form> (473)
free base

>  <CAS> (473)
231277-92-2

>  <URL> (473)
http://selleckchem.com/products/lapatinib.html

$$$$
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csChFnd80/01132616052D

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545

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>  <Cat> (474)
S1158

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MK-8245

>  <Synonyms> (474)
N/A

>  <Target> (474)
SCD

>  <Form> (474)
free base

>  <CAS> (474)
1030612-90-8

>  <URL> (474)
http://selleckchem.com/products/mk-8245.html

$$$$

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 31 33  1  0  0  0  0
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M  END
>  <Mol_ID> (475)
546

>  <Formula> (475)
C32H29F3N6O6

>  <MolWeight> (475)
650.6044696

>  <Cat> (475)
S2749

>  <Name> (475)
BGT226 (NVP-BGT226) maleate

>  <Synonyms> (475)
N/A

>  <Target> (475)
mTOR,PI3K

>  <Form> (475)
maleate

>  <CAS> (475)
1245537-68-1

>  <URL> (475)
http://selleckchem.com/products/nvp-bgt226.html

$$$$
PA-824.cdx
csChFnd80/01132616052D

 25 27  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (476)
547

>  <Formula> (476)
C14H12F3N3O5

>  <MolWeight> (476)
359.2573896

>  <Cat> (476)
S1162

>  <Name> (476)
Pretomanid (PA-824)

>  <Synonyms> (476)
N/A

>  <Target> (476)
Bacterial

>  <Form> (476)
free base

>  <CAS> (476)
187235-37-6

>  <URL> (476)
http://selleckchem.com/products/pa-824.html

$$$$
YM201636.cdx
csChFnd80/01132616052D

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    1.4000   12.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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 29 34  1  0  0  0  0
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  9 10  1  0  0  0  0
  5 35  1  0  0  0  0
M  END
>  <Mol_ID> (477)
548

>  <Formula> (477)
C25H21N7O3

>  <MolWeight> (477)
467.47934

>  <Cat> (477)
S1219

>  <Name> (477)
YM201636

>  <Synonyms> (477)
N/A

>  <Target> (477)
Autophagy,PI3K,PIKfyve

>  <Form> (477)
free base

>  <CAS> (477)
371942-69-7

>  <URL> (477)
http://selleckchem.com/products/ym201636.html

$$$$
AG1024.cdx
csChFnd80/01132616052D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  3  0  0  0  0
  3  5  3  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (478)
549

>  <Formula> (478)
C14H13BrN2O

>  <MolWeight> (478)
305.16982

>  <Cat> (478)
S1234

>  <Name> (478)
AG-1024

>  <Synonyms> (478)
Tyrphostin, AGS 200

>  <Target> (478)
IGF-1R

>  <Form> (478)
free base

>  <CAS> (478)
65678-07-1

>  <URL> (478)
http://selleckchem.com/products/ag-1024-tyrphostin.html

$$$$
Amiodarone hydrochloride.cdx
csChFnd80/01132616052D

 32 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    5.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    3.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (479)
550

>  <Formula> (479)
C25H30ClI2NO3

>  <MolWeight> (479)
681.77254

>  <Cat> (479)
S1979

>  <Name> (479)
Amiodarone (NSC 85442) HCl

>  <Synonyms> (479)
Amiodar,Amiodarone hydrochloride,Nexterone

>  <Target> (479)
Autophagy,Potassium Channel

>  <Form> (479)
Hydrochloride

>  <CAS> (479)
19774-82-4

>  <URL> (479)
http://selleckchem.com/products/amiodarone-hcl.html

$$$$
Pefloxacine mesylate.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (480)
551

>  <Formula> (480)
C18H24FN3O6S

>  <MolWeight> (480)
429.4630632

>  <Cat> (480)
S1855

>  <Name> (480)
Pefloxacin Mesylate

>  <Synonyms> (480)
Pefloxacinium mesylate

>  <Target> (480)
Bacterial

>  <Form> (480)
Mesylate

>  <CAS> (480)
70458-95-6

>  <URL> (480)
http://selleckchem.com/products/pefloxacin-mesylate.html

$$$$
KW-2478.cdx
csChFnd80/01132616052D

 41 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (481)
552

>  <Formula> (481)
C30H42N2O9

>  <MolWeight> (481)
574.66248

>  <Cat> (481)
S2685

>  <Name> (481)
KW-2478

>  <Synonyms> (481)
N/A

>  <Target> (481)
HSP (HSP90)

>  <Form> (481)
free base

>  <CAS> (481)
819812-04-9

>  <URL> (481)
http://selleckchem.com/products/kw-2478.html

$$$$
ARQ-197.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (482)
553

>  <Formula> (482)
C23H19N3O2

>  <MolWeight> (482)
369.41586

>  <Cat> (482)
S2753

>  <Name> (482)
Tivantinib (ARQ 197)

>  <Synonyms> (482)
N/A

>  <Target> (482)
Apoptosis related,c-Met

>  <Form> (482)
free base

>  <CAS> (482)
905854-02-6

>  <URL> (482)
http://selleckchem.com/products/arq-197.html

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Autophagy,I¦ÊB/IKK,PDPK1,TBK1

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free base

>  <CAS> (483)
702675-74-9

>  <URL> (483)
http://selleckchem.com/products/bx-795.html

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N/A

>  <Target> (484)
PDK

>  <Form> (484)
free base

>  <CAS> (484)
702674-56-4

>  <URL> (484)
http://selleckchem.com/products/bx-912.html

$$$$
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Proteasome

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free base

>  <CAS> (485)
847499-27-8

>  <URL> (485)
http://selleckchem.com/products/cep-18770.html

$$$$
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c-Met

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>  <URL> (486)
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C17H16N2O3

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N/A

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>  <Form> (487)
free base

>  <CAS> (487)
950762-95-5

>  <URL> (487)
http://selleckchem.com/products/pci-34051.html

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Dalcetrapib£¨JTT-705£©.cdx
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C23H35NO2S

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S2772

>  <Name> (488)
Dalcetrapib (JTT-705)

>  <Synonyms> (488)
RO4607381

>  <Target> (488)
CETP

>  <Form> (488)
free base

>  <CAS> (488)
211513-37-0

>  <URL> (488)
http://selleckchem.com/products/dalcetrapib-jtt-705.html

$$$$
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csChFnd80/01132616052D

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RG108

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N-Phthalyl-L-tryptophan

>  <Target> (489)
DNA Methyltransferase

>  <Form> (489)
free base

>  <CAS> (489)
48208-26-0

>  <URL> (489)
http://selleckchem.com/products/rg108.html

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561

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SB705498

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N/A

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TRP Channel

>  <Form> (490)
free base

>  <CAS> (490)
501951-42-4

>  <URL> (490)
http://selleckchem.com/products/sb705498.html

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M  END
>  <Mol_ID> (491)
562

>  <Formula> (491)
C24H25FO5S

>  <MolWeight> (491)
444.5157032

>  <Cat> (491)
S2760

>  <Name> (491)
Canagliflozin (JNJ 28431754)

>  <Synonyms> (491)
TA 7284

>  <Target> (491)
SGLT

>  <Form> (491)
free base

>  <CAS> (491)
842133-18-0

>  <URL> (491)
http://selleckchem.com/products/canagliflozin.html

$$$$
CUDC-907.cdx
csChFnd80/01132616052D

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    1.3951    2.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3806    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5986    3.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 22  1  0  0  0  0
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M  END
>  <Mol_ID> (492)
563

>  <Formula> (492)
C23H24N8O4S

>  <MolWeight> (492)
508.55286

>  <Cat> (492)
S2759

>  <Name> (492)
Fimepinostat (CUDC-907)

>  <Synonyms> (492)
N/A

>  <Target> (492)
Apoptosis related,HDAC,PI3K

>  <Form> (492)
free base

>  <CAS> (492)
1339928-25-4

>  <URL> (492)
http://selleckchem.com/products/pi3k-hdac-inhibitor-i.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (493)
564

>  <Formula> (493)
C27H33FN6O7

>  <MolWeight> (493)
572.5853232

>  <Cat> (493)
S2769

>  <Name> (493)
Dovitinib (TKI-258) Dilactic Acid

>  <Synonyms> (493)
N/A

>  <Target> (493)
c-Kit,FGFR,FLT3,PDGFR,VEGFR

>  <Form> (493)
Dilactic Acid

>  <CAS> (493)
852433-84-2

>  <URL> (493)
http://selleckchem.com/products/dovitinib.html

$$$$
AST-1306.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (494)
565

>  <Formula> (494)
C31H26ClFN4O5S

>  <MolWeight> (494)
621.0783432

>  <Cat> (494)
S2185

>  <Name> (494)
Allitinib tosylate

>  <Synonyms> (494)
AST-1306 TsOH, AST-6

>  <Target> (494)
EGFR

>  <Form> (494)
Mesylate

>  <CAS> (494)
1050500-29-2

>  <URL> (494)
https://www.selleckchem.com/products/allitinib-tosylate.html

$$$$
BMS265246.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (495)
566

>  <Formula> (495)
C18H17F2N3O2

>  <MolWeight> (495)
345.3432864

>  <Cat> (495)
S2014

>  <Name> (495)
BMS-265246

>  <Synonyms> (495)
N/A

>  <Target> (495)
CDK

>  <Form> (495)
free base

>  <CAS> (495)
582315-72-8

>  <URL> (495)
http://selleckchem.com/products/bms-265246.html

$$$$
SB505124.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (496)
568

>  <Formula> (496)
C20H21N3O2

>  <MolWeight> (496)
335.39964

>  <Cat> (496)
S2186

>  <Name> (496)
SB505124

>  <Synonyms> (496)
N/A

>  <Target> (496)
TGF-beta/Smad

>  <Form> (496)
free base

>  <CAS> (496)
694433-59-5

>  <URL> (496)
http://selleckchem.com/products/sb-505124.html

$$$$
MK-2461.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (497)
569

>  <Formula> (497)
C24H25N5O5S

>  <MolWeight> (497)
495.5508

>  <Cat> (497)
S2774

>  <Name> (497)
MK-2461

>  <Synonyms> (497)
N/A

>  <Target> (497)
c-Met,FGFR,PDGFR,RON

>  <Form> (497)
free base

>  <CAS> (497)
917879-39-1

>  <URL> (497)
http://selleckchem.com/products/mk-2461.html

$$$$
Nocodazole.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (498)
570

>  <Formula> (498)
C14H11N3O3S

>  <MolWeight> (498)
301.32044

>  <Cat> (498)
S2775

>  <Name> (498)
Nocodazole (R17934)

>  <Synonyms> (498)
Oncodazole, NSC238159

>  <Target> (498)
Apoptosis related,Autophagy,Bcr-Abl,CRISPR/Cas9,Microtubule Associated

>  <Form> (498)
free base

>  <CAS> (498)
31430-18-9

>  <URL> (498)
http://selleckchem.com/products/nocodazole.html

$$$$
CPI-613.cdx
csChFnd80/01132616052D

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 14  8  1  0  0  0  0
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M  END
>  <Mol_ID> (499)
571

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Apoptosis related,Dehydrogenase

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free base

>  <CAS> (499)
95809-78-2

>  <URL> (499)
http://selleckchem.com/products/cpi-613.html

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PF-5274857

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N/A

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Hedgehog/Smoothened

>  <Form> (500)
free base

>  <CAS> (500)
1373615-35-0

>  <URL> (500)
http://selleckchem.com/products/pf-5274857.html

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GW842166X

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N/A

>  <Target> (501)
Cannabinoid Receptor

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free base

>  <CAS> (501)
666260-75-9

>  <URL> (501)
http://selleckchem.com/products/gw-842166x.html

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M344

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HDAC

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251456-60-7

>  <URL> (502)
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213261-59-7

>  <URL> (503)
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  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 11  1  0  0  0  0
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 17 18  2  0  0  0  0
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 19 20  2  0  0  0  0
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 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 28 33  1  6  0  0  0
 12 34  1  6  0  0  0
M  END
>  <Mol_ID> (504)
576

>  <Formula> (504)
C25H30N6O3

>  <MolWeight> (504)
462.5441

>  <Cat> (504)
S2783

>  <Name> (504)
Vistusertib (AZD2014)

>  <Synonyms> (504)
N/A

>  <Target> (504)
Apoptosis related,Autophagy,mTOR

>  <Form> (504)
free base

>  <CAS> (504)
1009298-59-2

>  <URL> (504)
http://selleckchem.com/products/azd2014.html

$$$$
TAK-285.cdx
csChFnd80/01132616052D

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    9.7011    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9135    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7011    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1572    6.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1572    4.4601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7011    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7261    3.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9093    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 12  1  0  0  0  0
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 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 12 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 12  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
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 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (505)
577

>  <Formula> (505)
C26H25ClF3N5O3

>  <MolWeight> (505)
547.9566096

>  <Cat> (505)
S2784

>  <Name> (505)
TAK-285

>  <Synonyms> (505)
N/A

>  <Target> (505)
EGFR,HER2

>  <Form> (505)
free base

>  <CAS> (505)
871026-44-7

>  <URL> (505)
http://selleckchem.com/products/tak-285.html

$$$$
A-803467.cdx
csChFnd80/01132616052D

 25 27  0  0  0  0  0  0  0  0999 V2000
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    8.4578    1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3423    2.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8440    4.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 15 16  1  0  0  0  0
 13 15  1  0  0  0  0
 17 18  1  0  0  0  0
 11 17  1  0  0  0  0
  8  9  1  0  0  0  0
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 22 25  1  0  0  0  0
  5 19  1  0  0  0  0
M  END
>  <Mol_ID> (506)
578

>  <Formula> (506)
C19H16ClNO4

>  <MolWeight> (506)
357.78764

>  <Cat> (506)
S2785

>  <Name> (506)
A-803467

>  <Synonyms> (506)
N/A

>  <Target> (506)
Sodium Channel

>  <Form> (506)
free base

>  <CAS> (506)
944261-79-4

>  <URL> (506)
http://selleckchem.com/products/a-803467.html

$$$$
CP-690550.cdx
csChFnd80/01132616052D

 23 25  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  6  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  3  0  0  0  0
M  END
>  <Mol_ID> (507)
580

>  <Formula> (507)
C16H20N6O

>  <MolWeight> (507)
312.3696

>  <Cat> (507)
S2789

>  <Name> (507)
Tofacitinib (CP-690550)

>  <Synonyms> (507)
Tasocitinib

>  <Target> (507)
Apoptosis related,JAK

>  <Form> (507)
free base

>  <CAS> (507)
477600-75-2

>  <URL> (507)
http://selleckchem.com/products/tofacitinib-cp-690550.html

$$$$
Istradefylline (KW-6002).cdx
csChFnd80/01132616052D

 28 30  0  0  0  0  0  0  0  0999 V2000
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    8.4606    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2231    3.7941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5754    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7495    4.1942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9969    3.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0702    2.1606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8960    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6486    2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1711    4.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9693    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6762    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3176    1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4917    2.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625    2.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
  6 10  2  0  0  0  0
  8 11  2  0  0  0  0
  1 12  1  0  0  0  0
 13 14  1  0  0  0  0
  5 13  1  0  0  0  0
 15 16  1  0  0  0  0
  7 15  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
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 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
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 27 28  1  0  0  0  0
 21 27  1  0  0  0  0
 18 19  1  0  0  0  0
  2 17  1  0  0  0  0
M  END
>  <Mol_ID> (508)
581

>  <Formula> (508)
C20H24N4O4

>  <MolWeight> (508)
384.42896

>  <Cat> (508)
S2790

>  <Name> (508)
Istradefylline

>  <Synonyms> (508)
KW-6002

>  <Target> (508)
Adenosine Receptor

>  <Form> (508)
free base

>  <CAS> (508)
155270-99-8

>  <URL> (508)
http://selleckchem.com/products/istradefylline-kw-6002.html

$$$$
Torcetrapib.cdx
csChFnd80/01132616052D

 41 43  0  0  0  0  0  0  0  0999 V2000
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    2.4249    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8624    7.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6500    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    7.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9288   10.5219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288   11.9219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8582   12.6219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458   10.5219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   11.9219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 20  1  1  0  0  0
  6 21  1  1  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (509)
582

>  <Formula> (509)
C26H25F9N2O4

>  <MolWeight> (509)
600.4733288

>  <Cat> (509)
S2792

>  <Name> (509)
Torcetrapib

>  <Synonyms> (509)
CP-529414

>  <Target> (509)
CETP

>  <Form> (509)
free base

>  <CAS> (509)
262352-17-0

>  <URL> (509)
http://selleckchem.com/products/torcetrapib-cp-529414.html

$$$$
WP1066.cdx
csChFnd80/01132616052D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  6  8  1  0  0  0  0
  5  6  1  0  0  0  0
 14 15  3  0  0  0  0
  2 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 20 22  1  0  0  0  0
  3 16  1  0  0  0  0
M  END
>  <Mol_ID> (510)
583

>  <Formula> (510)
C17H14BrN3O

>  <MolWeight> (510)
356.21656

>  <Cat> (510)
S2796

>  <Name> (510)
WP1066

>  <Synonyms> (510)
N/A

>  <Target> (510)
Apoptosis related,JAK,STAT

>  <Form> (510)
free base

>  <CAS> (510)
857064-38-1

>  <URL> (510)
http://selleckchem.com/products/wp1066.html

$$$$
Ciclopirox ethanolamine.cdx
csChFnd80/01132616052D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.9439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  2 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (511)
584

>  <Formula> (511)
C14H24N2O3

>  <MolWeight> (511)
268.35196

>  <Cat> (511)
S3019

>  <Name> (511)
Ciclopirox ethanolamine

>  <Synonyms> (511)
Ciclopirox olamine, HOE 296,Ciclopiroxolamine

>  <Target> (511)
ATPase,Fungal

>  <Form> (511)
Ethanolamine

>  <CAS> (511)
41621-49-2

>  <URL> (511)
http://selleckchem.com/products/ciclopirox-ethanolamine.html

$$$$
Rimonabant.cdx
csChFnd80/01132616052D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4544    3.2916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    2.8590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    5.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903    6.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5870    2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407    1.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5733    0.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8522    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9986    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9849    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1617    0.5069    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.5870    5.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407    6.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5733    7.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8522    7.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9986    5.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    4.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9849    7.9832    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
  8  9  1  0  0  0  0
  4 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
  1 16  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 27 30  1  0  0  0  0
  5 24  1  0  0  0  0
M  END
>  <Mol_ID> (512)
585

>  <Formula> (512)
C22H21Cl3N4O

>  <MolWeight> (512)
463.78734

>  <Cat> (512)
S3021

>  <Name> (512)
Rimonabant (SR141716)

>  <Synonyms> (512)
SR141716

>  <Target> (512)
Acyltransferase,Bacterial,Cannabinoid Receptor,MmpL3,Transferase

>  <Form> (512)
free base

>  <CAS> (512)
168273-06-1

>  <URL> (512)
http://selleckchem.com/products/rimonabant-sr141716.html

$$$$
Cabazitaxel.cdx
csChFnd80/01132616052D

 62 67  0  0  0  0  0  0  0  0999 V2000
   14.5113    9.8427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5113    8.4427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7238    7.7427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9362    8.4427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9362    9.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238   10.5427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2989   10.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0865    9.8427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0865    8.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    7.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4238    6.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6362    7.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8740    7.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8740    6.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0865    5.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    6.3427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6512    5.9804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7238   11.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0761   12.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    9.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989   11.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0865    7.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4576    6.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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 12  4  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 10  1  0  0  0  0
 16 17  1  0  0  0  0
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 29 30  2  0  0  0  0
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 16 37  1  1  0  0  0
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 57 62  1  0  0  0  0
M  END
>  <Mol_ID> (513)
586

>  <Formula> (513)
C45H57NO14

>  <MolWeight> (513)
835.93238

>  <Cat> (513)
S3022

>  <Name> (513)
Cabazitaxel (XRP6258)

>  <Synonyms> (513)
RPR-116258A, TXD 258, Taxoid XRP6258

>  <Target> (513)
Autophagy,Microtubule Associated

>  <Form> (513)
free base

>  <CAS> (513)
183133-96-2

>  <URL> (513)
http://selleckchem.com/products/cabazitaxel-jevtana.html

$$$$
Bufexamac.cdx
csChFnd80/01132616052D

 16 16  0  0  0  0  0  0  0  0999 V2000
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    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  1  8  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
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 12 13  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (514)
587

>  <Formula> (514)
C12H17NO3

>  <MolWeight> (514)
223.26828

>  <Cat> (514)
S3023

>  <Name> (514)
Bufexamac

>  <Synonyms> (514)
Bufexamic acid

>  <Target> (514)
COX,IFN

>  <Form> (514)
free base

>  <CAS> (514)
2438-72-4

>  <URL> (514)
http://selleckchem.com/products/bufexamac.html

$$$$
Lamotrigine.cdx
csChFnd80/01132616052D

 16 17  0  0  0  0  0  0  0  0999 V2000
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    0.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  5  6  2  0  0  0  0
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  3  7  1  0  0  0  0
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M  END
>  <Mol_ID> (515)
588

>  <Formula> (515)
C9H7Cl2N5

>  <MolWeight> (515)
256.09138

>  <Cat> (515)
S3024

>  <Name> (515)
Lamotrigine

>  <Synonyms> (515)
BW-430C,LTG

>  <Target> (515)
5-HT Receptor,Sodium Channel

>  <Form> (515)
free base

>  <CAS> (515)
84057-84-1

>  <URL> (515)
http://selleckchem.com/products/lamotrigine.html

$$$$
PMSF.cdx
csChFnd80/01132616052D

 11 11  0  0  0  0  0  0  0  0999 V2000
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    3.6373    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  7  8  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (516)
589

>  <Formula> (516)
C7H7FO2S

>  <MolWeight> (516)
174.1926832

>  <Cat> (516)
S3025

>  <Name> (516)
PMSF

>  <Synonyms> (516)
Phenylmethylsulfonyl Fluoride, Benzylsulfonyl fluoride

>  <Target> (516)
Cysteine Protease,Serine Protease

>  <Form> (516)
free base

>  <CAS> (516)
329-98-6

>  <URL> (516)
http://selleckchem.com/products/pmsf-phenylmethylsulfonyl-fluoride.html

$$$$
Piceatannol.cdx
csChFnd80/01132616052D

 18 19  0  0  0  0  0  0  0  0999 V2000
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (517)
590

>  <Formula> (517)
C14H12O4

>  <MolWeight> (517)
244.24268

>  <Cat> (517)
S3026

>  <Name> (517)
Piceatannol

>  <Synonyms> (517)
N/A

>  <Target> (517)
Arginase,Syk

>  <Form> (517)
free base

>  <CAS> (517)
10083-24-6

>  <URL> (517)
http://selleckchem.com/products/piceatannol.html

$$$$
Sotrastaurin£¨AEB071£©.cdx
csChFnd80/01132616052D

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  4 11  1  0  0  0  0
 25 26  1  0  0  0  0
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 28 33  2  0  0  0  0
  3 27  1  0  0  0  0
M  END
>  <Mol_ID> (518)
591

>  <Formula> (518)
C25H22N6O2

>  <MolWeight> (518)
438.48118

>  <Cat> (518)
S2791

>  <Name> (518)
Sotrastaurin (AEB071)

>  <Synonyms> (518)
AEB071

>  <Target> (518)
PKC

>  <Form> (518)
free base

>  <CAS> (518)
425637-18-9

>  <URL> (518)
http://selleckchem.com/products/sotrastaurin-aeb071.html

$$$$
Lonafarnib.cdx
csChFnd80/01132616052D

 36 40  0  0  0  0  0  0  0  0999 V2000
    0.0934    6.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8849    4.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6643    5.6493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0467    6.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6498    6.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0611    5.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 36  2  0  0  0  0
  5  8  1  6  0  0  0
M  END
>  <Mol_ID> (519)
593

>  <Formula> (519)
C27H31Br2ClN4O2

>  <MolWeight> (519)
638.82164

>  <Cat> (519)
S2797

>  <Name> (519)
Lonafarnib (SCH66336)

>  <Synonyms> (519)
SCH66336

>  <Target> (519)
Ras,Transferase

>  <Form> (519)
free base

>  <CAS> (519)
193275-84-2

>  <URL> (519)
http://selleckchem.com/products/lonafarnib-sch66336.html

$$$$
Synephrine hydrochloride.cdx
csChFnd80/01132616052D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.5736    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7860    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9985    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4149    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6231    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8314    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (520)
594

>  <Formula> (520)
C9H14ClNO2

>  <MolWeight> (520)
203.66596

>  <Cat> (520)
S2438

>  <Name> (520)
Synephrine HCl

>  <Synonyms> (520)
N/A

>  <Target> (520)
Adrenergic Receptor

>  <Form> (520)
Hydrochloride

>  <CAS> (520)
5985-28-4

>  <URL> (520)
http://selleckchem.com/products/synephrine-hcl.html

$$$$
Sirtinol.cdx
csChFnd80/01132616052D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 18  1  0  0  0  0
M  END
>  <Mol_ID> (521)
595

>  <Formula> (521)
C26H22N2O2

>  <MolWeight> (521)
394.46508

>  <Cat> (521)
S2804

>  <Name> (521)
Sirtinol

>  <Synonyms> (521)
N/A

>  <Target> (521)
Sirtuin

>  <Form> (521)
free base

>  <CAS> (521)
410536-97-9

>  <URL> (521)
http://selleckchem.com/products/sirtinol.html

$$$$
Bindarit.cdx
csChFnd80/01132616052D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.5483    1.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1560    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3023    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3108    0.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1839    2.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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 11 16  2  0  0  0  0
 18 19  1  0  0  0  0
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  2  6  1  0  0  0  0
  2 24  1  0  0  0  0
M  END
>  <Mol_ID> (522)
596

>  <Formula> (522)
C19H20N2O3

>  <MolWeight> (522)
324.3737

>  <Cat> (522)
S3032

>  <Name> (522)
Bindarit (AF?2838)

>  <Synonyms> (522)
AF 2838

>  <Target> (522)
CCR,Immunology & Inflammation related

>  <Form> (522)
free base

>  <CAS> (522)
130641-38-2

>  <URL> (522)
http://selleckchem.com/products/bindarit.html

$$$$
VN124-1£¨TOK-001£©.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (523)
597

>  <Formula> (523)
C26H32N2O

>  <MolWeight> (523)
388.54508

>  <Cat> (523)
S2803

>  <Name> (523)
Galeterone

>  <Synonyms> (523)
TOK-001

>  <Target> (523)
Androgen Receptor,P450 (e.g. CYP17)

>  <Form> (523)
free base

>  <CAS> (523)
851983-85-2

>  <URL> (523)
http://selleckchem.com/products/galeterone-tok-001.html

$$$$
VISUDYNE (verteporfin).cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (524)
598

>  <Formula> (524)
C41H42N4O8

>  <MolWeight> (524)
718.79418

>  <Cat> (524)
S1786

>  <Name> (524)
Verteporfin (CL 318952)

>  <Synonyms> (524)
CL 318952, Visudyne

>  <Target> (524)
Apoptosis related,Autophagy,TEAD,VDA,YAP

>  <Form> (524)
free base

>  <CAS> (524)
129497-78-5

>  <URL> (524)
http://selleckchem.com/products/Verteporfin(Visudyne).html

$$$$
Atazanavir Sulfate.cdx
csChFnd80/01132616052D

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Atazanavir (BMS-232632) Sulfate

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BMS-232632-05, Reyataz

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HIV Protease

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Sulfate

>  <CAS> (525)
229975-97-7

>  <URL> (525)
http://selleckchem.com/products/Atazanavir.html

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FGFR

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free base

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1035270-39-3

>  <URL> (526)
http://selleckchem.com/products/azd4547.html

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RG7440

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Akt

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free base

>  <CAS> (527)
1001264-89-6

>  <URL> (527)
http://selleckchem.com/products/gdc-0068.html

$$$$
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free base

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1195765-45-7

>  <URL> (528)
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M  END
>  <Mol_ID> (529)
604

>  <Formula> (529)
C18H24N2OS

>  <MolWeight> (529)
316.46096

>  <Cat> (529)
S2816

>  <Name> (529)
Tyrphostin AG 879

>  <Synonyms> (529)
AG 879

>  <Target> (529)
HER2

>  <Form> (529)
free base

>  <CAS> (529)
148741-30-4

>  <URL> (529)
http://selleckchem.com/products/tyrphostin-ag-879-ag-879.html

$$$$
Torin 2.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (530)
605

>  <Formula> (530)
C24H15F3N4O

>  <MolWeight> (530)
432.3973096

>  <Cat> (530)
S2817

>  <Name> (530)
Torin 2

>  <Synonyms> (530)
N/A

>  <Target> (530)
Apoptosis related,ATM/ATR,Autophagy,DNA-PK,mTOR

>  <Form> (530)
free base

>  <CAS> (530)
1223001-51-1

>  <URL> (530)
http://selleckchem.com/products/torin-2.html

$$$$
BYL-719.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (531)
606

>  <Formula> (531)
C19H22F3N5O2S

>  <MolWeight> (531)
441.4704896

>  <Cat> (531)
S2814

>  <Name> (531)
Alpelisib (BYL719)

>  <Synonyms> (531)
N/A

>  <Target> (531)
PI3K

>  <Form> (531)
free base

>  <CAS> (531)
1217486-61-7

>  <URL> (531)
http://selleckchem.com/products/byl719.html

$$$$
CEP33779.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (532)
608

>  <Formula> (532)
C24H26N6O2S

>  <MolWeight> (532)
462.56724

>  <Cat> (532)
S2806

>  <Name> (532)
CEP-33779

>  <Synonyms> (532)
N/A

>  <Target> (532)
JAK

>  <Form> (532)
free base

>  <CAS> (532)
1257704-57-6

>  <URL> (532)
http://selleckchem.com/products/cep33779.html

$$$$
CI994.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (533)
609

>  <Formula> (533)
C15H15N3O2

>  <MolWeight> (533)
269.2985

>  <Cat> (533)
S2818

>  <Name> (533)
Tacedinaline (CI994)

>  <Synonyms> (533)
PD-123654, GOE-5549, Acetyldinaline

>  <Target> (533)
HDAC

>  <Form> (533)
free base

>  <CAS> (533)
112522-64-2

>  <URL> (533)
http://selleckchem.com/products/ci994-tacedinaline.html

$$$$
Pravastatin sodium.cdx
csChFnd80/01132616052D

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    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.2024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3158    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.9024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.7364    6.3024    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.6969    3.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  1  0  0  0
  5 12  1  1  0  0  0
  9 13  1  1  0  0  0
 10 14  1  1  0  0  0
  6 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 31  1  6  0  0  0
 25 32  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (534)
610

>  <Formula> (534)
C23H35NaO7

>  <MolWeight> (534)
446.50957

>  <Cat> (534)
S3036

>  <Name> (534)
Pravastatin sodium

>  <Synonyms> (534)
CS-514 Sodium

>  <Target> (534)
HMG-CoA Reductase

>  <Form> (534)
sodium

>  <CAS> (534)
81131-70-6

>  <URL> (534)
http://selleckchem.com/products/pravastatin-pravachol.html

$$$$
Daunomycin HCL.cdx
csChFnd80/01132616052D

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.9292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    9.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3371    3.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9895    3.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3237    2.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    8.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    9.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.4219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077   11.1219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953   10.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.7219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   12.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   11.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    8.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 21  2  0  0  0  0
  7 22  2  0  0  0  0
 14 23  1  0  0  0  0
 11 24  1  0  0  0  0
 18 25  1  1  0  0  0
 16 26  1  1  0  0  0
 16 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 30 36  1  1  0  0  0
 34 37  1  1  0  0  0
 33 38  1  1  0  0  0
 32 39  1  1  0  0  0
M  END
>  <Mol_ID> (535)
611

>  <Formula> (535)
C27H30ClNO10

>  <MolWeight> (535)
563.9808

>  <Cat> (535)
S3035

>  <Name> (535)
Daunorubicin (RP 13057) HCl

>  <Synonyms> (535)
Daunomycin HCl, Rubidomycin HCl

>  <Target> (535)
ADC Cytotoxin,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,COVID-19,DNA/RNA Synthesis,Topoisomerase

>  <Form> (535)
Hydrochloride

>  <CAS> (535)
23541-50-6

>  <URL> (535)
http://selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

$$$$
NVP-TAE226.cdx
csChFnd80/01132616052D

 33 36  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
  1 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (536)
612

>  <Formula> (536)
C23H25ClN6O3

>  <MolWeight> (536)
468.936

>  <Cat> (536)
S2820

>  <Name> (536)
TAE226 (NVP-TAE226)

>  <Synonyms> (536)
N/A

>  <Target> (536)
Apoptosis related,FAK,Pyk2

>  <Form> (536)
free base

>  <CAS> (536)
761437-28-9

>  <URL> (536)
http://selleckchem.com/products/nvp-tae226.html

$$$$
Quercetin.cdx
csChFnd80/01132616052D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (537)
613

>  <Formula> (537)
C15H10O7

>  <MolWeight> (537)
302.2357

>  <Cat> (537)
S2391

>  <Name> (537)
Quercetin (NSC 9221)

>  <Synonyms> (537)
Sophoretin, C.I. 75720

>  <Target> (537)
Apoptosis related,Autophagy,Mitophagy,PI3K,PKC,Sirtuin,Src

>  <Form> (537)
Free Base

>  <CAS> (537)
117-39-5

>  <URL> (537)
http://selleckchem.com/products/Quercetin(Sophoretin).html

$$$$
Naringenin.cdx
csChFnd80/01132616052D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (538)
616

>  <Formula> (538)
C15H12O5

>  <MolWeight> (538)
272.25278

>  <Cat> (538)
S2394

>  <Name> (538)
Naringenin

>  <Synonyms> (538)
NSC 34875, S-Dihydrogenistein, NSC 11855, Salipurol

>  <Target> (538)
P450 (e.g. CYP17)

>  <Form> (538)
free base

>  <CAS> (538)
480-41-1

>  <URL> (538)
http://selleckchem.com/products/naringenin.html

$$$$
Salidroside.cdx
csChFnd80/01132616052D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  6  0  0  0
  4 20  1  6  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (539)
617

>  <Formula> (539)
C14H20O7

>  <MolWeight> (539)
300.3044

>  <Cat> (539)
S2396

>  <Name> (539)
Salidroside

>  <Synonyms> (539)
Rhodioloside

>  <Target> (539)
Mitophagy,mTOR,PREP

>  <Form> (539)
free base

>  <CAS> (539)
10338-51-9

>  <URL> (539)
http://selleckchem.com/products/Salidroside-Rhodioloside.html

$$$$
Palmatine hydrochloride.cdx
csChFnd80/01132616052D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402    0.4472    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (540)
618

>  <Formula> (540)
C21H22ClNO4

>  <MolWeight> (540)
387.85668

>  <Cat> (540)
S2397

>  <Name> (540)
Palmatine chloride

>  <Synonyms> (540)
N/A

>  <Target> (540)
Calcium Channel

>  <Form> (540)
Chloride

>  <CAS> (540)
10605-02-4

>  <URL> (540)
http://selleckchem.com/products/Palmatine-chloride.html

$$$$
ATACAND (candesartan cilexetil).cdx
csChFnd80/01132616052D

 45 50  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4404    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1404    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5404    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8597    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8597    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0679    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    6.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4928    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2803    8.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0679    8.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1477    3.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5803    2.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9803    2.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4130    3.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 21 14  1  0  0  0  0
 20 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 21  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 41  1  0  0  0  0
M  END
>  <Mol_ID> (541)
621

>  <Formula> (541)
C33H34N6O6

>  <MolWeight> (541)
610.65966

>  <Cat> (541)
S2037

>  <Name> (541)
Candesartan Cilexetil

>  <Synonyms> (541)
TCV-116

>  <Target> (541)
Angiotensin Receptor

>  <Form> (541)
free base

>  <CAS> (541)
145040-37-5

>  <URL> (541)
http://selleckchem.com/products/Candesartan-cilexetil-Atacand.html

$$$$
mestranol.cdx
csChFnd80/01132616052D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4786    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0538    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8001    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7869    6.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  3  0  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
M  END
>  <Mol_ID> (542)
624

>  <Formula> (542)
C21H26O2

>  <MolWeight> (542)
310.42994

>  <Cat> (542)
S2125

>  <Name> (542)
Mestranol

>  <Synonyms> (542)
N/A

>  <Target> (542)
Estrogen/progestogen Receptor

>  <Form> (542)
free base

>  <CAS> (542)
72-33-3

>  <URL> (542)
http://selleckchem.com/products/Mestranol.html

$$$$
Naftopidil.cdx
csChFnd80/01132616052D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9854    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1806    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3757    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5781    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    6.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (543)
625

>  <Formula> (543)
C24H28N2O3

>  <MolWeight> (543)
392.49072

>  <Cat> (543)
S2126

>  <Name> (543)
Naftopidil

>  <Synonyms> (543)
KT-611

>  <Target> (543)
Adrenergic Receptor

>  <Form> (543)
Free Base

>  <CAS> (543)
57149-07-2

>  <URL> (543)
http://selleckchem.com/products/Naftopidil(Flivas).html

$$$$
S-(+)-Rolipram.cdx
csChFnd80/01132616052D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.6538    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    4.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    3.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    1.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018    1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2869    1.6834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4333    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8027    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5027    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5659    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8902    1.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 15  4  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (544)
626

>  <Formula> (544)
C16H21NO3

>  <MolWeight> (544)
275.34284

>  <Cat> (544)
S2127

>  <Name> (544)
S-(+)-Rolipram

>  <Synonyms> (544)
N/A

>  <Target> (544)
PDE

>  <Form> (544)
free base

>  <CAS> (544)
85416-73-5

>  <URL> (544)
http://selleckchem.com/products/sRolipram.html

$$$$
Atropine sulfate monohydrate.cdx
csChFnd80/01132616052D

 52 54  0  0  0  0  0  0  0  0999 V2000
   14.8667    8.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    8.5264    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6667    8.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    9.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    7.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5599    3.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   13.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404   13.7361    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0668   12.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713   14.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520   12.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7565   14.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175   14.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356   12.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   11.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364   10.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962   10.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7764   11.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151   13.7751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3265   13.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265   11.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286   11.4272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7864   12.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7698   11.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7680   13.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4040   10.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3668   15.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1334   12.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    7.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404    7.5393    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0668    6.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    8.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520    6.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7565    8.7059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175    8.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356    6.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    5.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364    4.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962    4.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7764    5.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151    7.5783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3265    7.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265    5.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    5.2304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7864    6.4156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7698    5.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7680    7.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1058    6.3804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4040    3.9363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3668    8.8937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1334    6.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 19 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 11  1  6  0  0  0
 22 27  1  1  0  0  0
 19 28  1  1  0  0  0
 23 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  2  0  0  0  0
 33 36  1  0  0  0  0
 32 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 32  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 42 46  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 42 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 49  1  0  0  0  0
 49 34  1  6  0  0  0
 45 50  1  1  0  0  0
 42 51  1  1  0  0  0
 46 52  1  0  0  0  0
M  END
>  <Mol_ID> (545)
627

>  <Formula> (545)
C34H50N2O11S

>  <MolWeight> (545)
694.8326

>  <Cat> (545)
S2130

>  <Name> (545)
Atropine sulfate monohydrate

>  <Synonyms> (545)
N/A

>  <Target> (545)
AChR,ADC Cytotoxin

>  <Form> (545)
Sulfate monohydrate

>  <CAS> (545)
5908-99-6

>  <URL> (545)
http://selleckchem.com/products/Atropine-sulfate-monohydrate.html

$$$$
Roflumilast.cdx
csChFnd80/01132616052D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (546)
628

>  <Formula> (546)
C17H14Cl2F2N2O3

>  <MolWeight> (546)
403.2074664

>  <Cat> (546)
S2131

>  <Name> (546)
Roflumilast (B9302-107)

>  <Synonyms> (546)
APTA 2217, B9302-107, BY 217, BYK 20869

>  <Target> (546)
PDE

>  <Form> (546)
free base

>  <CAS> (546)
162401-32-3

>  <URL> (546)
http://selleckchem.com/products/Roflumilast(Daxas).html

$$$$
E7080.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (547)
629

>  <Formula> (547)
C21H19ClN4O4

>  <MolWeight> (547)
426.85296

>  <Cat> (547)
S1164

>  <Name> (547)
Lenvatinib (E7080)

>  <Synonyms> (547)
N/A

>  <Target> (547)
c-Kit,c-RET,FGFR,PDGFR,VEGFR

>  <Form> (547)
free base

>  <CAS> (547)
417716-92-8

>  <URL> (547)
http://selleckchem.com/products/E7080.html

$$$$
AZD8330.cdx
csChFnd80/01132616052D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (548)
630

>  <Formula> (548)
C16H17FIN3O4

>  <MolWeight> (548)
461.2267532

>  <Cat> (548)
S2134

>  <Name> (548)
AZD8330

>  <Synonyms> (548)
ARRY704

>  <Target> (548)
MEK

>  <Form> (548)
free base

>  <CAS> (548)
869357-68-6

>  <URL> (548)
http://selleckchem.com/products/AZD8330(ARRY-424704).html

$$$$
Dexamethasone acetate.cdx
csChFnd80/01132616052D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (549)
632

>  <Formula> (549)
C24H31FO6

>  <MolWeight> (549)
434.4977432

>  <Cat> (549)
S3124

>  <Name> (549)
Dexamethasone Acetate

>  <Synonyms> (549)
NSC 39471,Dexamethasone 21-acetate

>  <Target> (549)
Complement System,COVID-19,IL Receptor

>  <Form> (549)
free base

>  <CAS> (549)
1177-87-3

>  <URL> (549)
http://selleckchem.com/products/dexamethasone-acetate.html

$$$$
Ethynodiol diacetate.cdx
csChFnd80/01132616052D

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 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
M  END
>  <Mol_ID> (550)
633

>  <Formula> (550)
C24H32O4

>  <MolWeight> (550)
384.50848

>  <Cat> (550)
S3160

>  <Name> (550)
Ethynodiol diacetate

>  <Synonyms> (550)
8080 CB,Ethynodiol acetate

>  <Target> (550)
Estrogen/progestogen Receptor

>  <Form> (550)
free base

>  <CAS> (550)
297-76-7

>  <URL> (550)
http://selleckchem.com/products/ethynodiol-diacetate.html

$$$$
Atomoxetine hydrochloride.cdx
csChFnd80/01132616052D

 20 20  0  0  0  0  0  0  0  0999 V2000
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    4.2000    1.7745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.9000    2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5920    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
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  5 10  2  0  0  0  0
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 12 13  1  0  0  0  0
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 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 11 12  1  0  0  0  0
  3 11  1  1  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (551)
634

>  <Formula> (551)
C17H22ClNO

>  <MolWeight> (551)
291.81568

>  <Cat> (551)
S3175

>  <Name> (551)
Atomoxetine HCl

>  <Synonyms> (551)
LY 139603 HCl

>  <Target> (551)
5-HT Receptor

>  <Form> (551)
HCl

>  <CAS> (551)
82248-59-7

>  <URL> (551)
http://selleckchem.com/products/atomoxetine-hydrochloride.html

$$$$
BRL54443.cdx
csChFnd80/01132616052D

 17 19  0  0  0  0  0  0  0  0999 V2000
    7.4394    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7305    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    2.1522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    3.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    2.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714    0.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7305    5.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
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  3 13  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
>  <Mol_ID> (552)
635

>  <Formula> (552)
C14H18N2O

>  <MolWeight> (552)
230.30552

>  <Cat> (552)
S2852

>  <Name> (552)
BRL-54443

>  <Synonyms> (552)
N/A

>  <Target> (552)
5-HT Receptor

>  <Form> (552)
free base

>  <CAS> (552)
57477-39-1

>  <URL> (552)
http://selleckchem.com/products/brl-54443.html

$$$$
GSK 1292263.cdx
csChFnd80/01132616052D

 32 35  0  0  0  0  0  0  0  0999 V2000
   15.0436    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181    3.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9115    3.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2373    2.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9629    0.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3695    0.8995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4501    2.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1757    0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5823    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2563    2.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5309    3.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1243    3.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6855    0.8421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  4  2  0  0  0  0
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  6  1  2  0  0  0  0
  8  7  1  0  0  0  0
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 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
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 12  7  2  0  0  0  0
 14 13  2  0  0  0  0
 15 13  2  0  0  0  0
 13 16  1  0  0  0  0
 10 13  1  0  0  0  0
  1  7  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 19  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29 25  1  0  0  0  0
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 30 32  1  0  0  0  0
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 18 22  1  0  0  0  0
 17 18  1  0  0  0  0
  4 17  1  0  0  0  0
M  END
>  <Mol_ID> (553)
636

>  <Formula> (553)
C23H28N4O4S

>  <MolWeight> (553)
456.55782

>  <Cat> (553)
S2149

>  <Name> (553)
GSK1292263

>  <Synonyms> (553)
N/A

>  <Target> (553)
GPR

>  <Form> (553)
free base

>  <CAS> (553)
1032823-75-8

>  <URL> (553)
http://selleckchem.com/products/GSK1292263.html

$$$$
Moguisteine.cdx
csChFnd80/01132616052D

 23 24  0  0  0  0  0  0  0  0999 V2000
   11.2870    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2870    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7204    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0746    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4263    1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0752    4.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  3  7  1  0  0  0  0
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  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 17  2  0  0  0  0
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 18 19  1  0  0  0  0
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 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (554)
637

>  <Formula> (554)
C16H21NO5S

>  <MolWeight> (554)
339.40664

>  <Cat> (554)
S3104

>  <Name> (554)
Moguisteine

>  <Synonyms> (554)
BBR-2173

>  <Target> (554)
Others

>  <Form> (554)
free base

>  <CAS> (554)
119637-67-1

>  <URL> (554)
http://selleckchem.com/products/moguisteine.html

$$$$
Nadifloxacin.cdx
csChFnd80/01132616052D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 13 19  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <Mol_ID> (555)
638

>  <Formula> (555)
C19H21FN2O4

>  <MolWeight> (555)
360.3794432

>  <Cat> (555)
S3105

>  <Name> (555)
Nadifloxacin

>  <Synonyms> (555)
OPC-7251

>  <Target> (555)
Antibiotics

>  <Form> (555)
free base

>  <CAS> (555)
124858-35-1

>  <URL> (555)
http://selleckchem.com/products/nadifloxacin.html

$$$$
Amitriptyline hydrochloride.cdx
csChFnd80/01132616052D

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.1550    1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1650    2.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6720    5.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695    5.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795    4.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1046    2.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    6.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7720    4.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9640    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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 11 18  2  0  0  0  0
  3  9  2  0  0  0  0
M  END
>  <Mol_ID> (556)
639

>  <Formula> (556)
C20H24ClN

>  <MolWeight> (556)
313.86426

>  <Cat> (556)
S3183

>  <Name> (556)
Amitriptyline HCl

>  <Synonyms> (556)
N/A

>  <Target> (556)
5-HT Receptor,Histamine Receptor,Serotonin Transporter

>  <Form> (556)
HCl

>  <CAS> (556)
549-18-8

>  <URL> (556)
http://selleckchem.com/products/amitriptyline-hydrochloride.html

$$$$
LDE225.cdx
csChFnd80/01132616052D

 35 38  0  0  0  0  0  0  0  0999 V2000
   11.1830    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8830    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3781    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0781    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1781    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0781    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1757    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1757    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.8662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.6662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  1  0  0  0
  9 14  1  1  0  0  0
  1 15  1  0  0  0  0
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 23 17  1  0  0  0  0
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 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (557)
640

>  <Formula> (557)
C26H26F3N3O3

>  <MolWeight> (557)
485.4981496

>  <Cat> (557)
S2151

>  <Name> (557)
Sonidegib (NVP-LDE225)

>  <Synonyms> (557)
Erismodegib

>  <Target> (557)
Hedgehog/Smoothened

>  <Form> (557)
free base

>  <CAS> (557)
956697-53-3

>  <URL> (557)
http://selleckchem.com/products/LDE225(NVP-LDE225).html

$$$$
Dabigatran etexilate.cdx
csChFnd80/01132616052D

 46 49  0  0  0  0  0  0  0  0999 V2000
   10.9119    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (558)
641

>  <Formula> (558)
C34H41N7O5

>  <MolWeight> (558)
627.73324

>  <Cat> (558)
S2154

>  <Name> (558)
Dabigatran (BIBR-1048) etexilate

>  <Synonyms> (558)
BIBR-1048

>  <Target> (558)
Thrombin

>  <Form> (558)
free base

>  <CAS> (558)
211915-06-9

>  <URL> (558)
http://selleckchem.com/products/BIBR-1048(Dabigatran-etexilate).html

$$$$
KW2449.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (559)
642

>  <Formula> (559)
C20H20N4O

>  <MolWeight> (559)
332.399

>  <Cat> (559)
S2158

>  <Name> (559)
KW-2449

>  <Synonyms> (559)
N/A

>  <Target> (559)
Aurora Kinase,Bcr-Abl,FLT3

>  <Form> (559)
free base

>  <CAS> (559)
1000669-72-6

>  <URL> (559)
http://selleckchem.com/products/KW-2449.html

$$$$
raf265.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (560)
644

>  <Formula> (560)
C24H16F6N6O

>  <MolWeight> (560)
518.4138592

>  <Cat> (560)
S2161

>  <Name> (560)
RAF265 (CHIR-265)

>  <Synonyms> (560)
N/A

>  <Target> (560)
Apoptosis related,Raf,VEGFR

>  <Form> (560)
free base

>  <CAS> (560)
927880-90-8

>  <URL> (560)
http://selleckchem.com/products/RAF265(CHIR-265).html

$$$$

csChFnd80/01132616052D

 33 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (561)
645

>  <Formula> (561)
C24H30ClN3O5

>  <MolWeight> (561)
475.9651

>  <Cat> (561)
S2170

>  <Name> (561)
Givinostat (ITF2357)

>  <Synonyms> (561)
N/A

>  <Target> (561)
HDAC

>  <Form> (561)
Chloride

>  <CAS> (561)
732302-99-7

>  <URL> (561)
http://selleckchem.com/products/ITF2357(Givinostat).html

$$$$
Daphnetin.cdx
csChFnd80/01132616052D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (562)
646

>  <Formula> (562)
C9H6O4

>  <MolWeight> (562)
178.14154

>  <Cat> (562)
S2554

>  <Name> (562)
Daphnetin

>  <Synonyms> (562)
N/A

>  <Target> (562)
EGFR,PKA,PKC

>  <Form> (562)
free base

>  <CAS> (562)
486-35-1

>  <URL> (562)
http://selleckchem.com/products/Daphnetin.html

$$$$
Cyclophosphamide monohydrate.cdx
csChFnd80/01132616052D

 15 14  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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  9 13  1  0  0  0  0
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M  END
>  <Mol_ID> (563)
647

>  <Formula> (563)
C7H17Cl2N2O3P

>  <MolWeight> (563)
279.101241

>  <Cat> (563)
S2057

>  <Name> (563)
Cyclophosphamide (NSC-26271) Monohydrate

>  <Synonyms> (563)
Cytoxan Monohydrate

>  <Target> (563)
DNA alkylator

>  <Form> (563)
Monohydrate

>  <CAS> (563)
6055-19-2

>  <URL> (563)
http://selleckchem.com/products/cyclophosphamide-monohydrate.html

$$$$
AG14361.cdx
csChFnd80/01132616052D

 24 27  0  0  0  0  0  0  0  0999 V2000
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    2.1612   10.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (564)
648

>  <Formula> (564)
C19H20N4O

>  <MolWeight> (564)
320.3883

>  <Cat> (564)
S2178

>  <Name> (564)
AG-14361

>  <Synonyms> (564)
N/A

>  <Target> (564)
PARP

>  <Form> (564)
free base

>  <CAS> (564)
328543-09-5

>  <URL> (564)
http://selleckchem.com/products/AG14361.html

$$$$
LY2784544.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (565)
649

>  <Formula> (565)
C23H25ClFN7O

>  <MolWeight> (565)
469.9423032

>  <Cat> (565)
S2179

>  <Name> (565)
Gandotinib (LY2784544)

>  <Synonyms> (565)
N/A

>  <Target> (565)
JAK

>  <Form> (565)
free base

>  <CAS> (565)
1229236-86-5

>  <URL> (565)
http://selleckchem.com/products/LY2784544.html

$$$$
MLN2238.cdx
csChFnd80/01132616052D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (566)
650

>  <Formula> (566)
C14H19BCl2N2O4

>  <MolWeight> (566)
361.02866

>  <Cat> (566)
S2180

>  <Name> (566)
Ixazomib (MLN2238)

>  <Synonyms> (566)
N/A

>  <Target> (566)
Autophagy,Proteasome

>  <Form> (566)
Free Base

>  <CAS> (566)
1072833-77-2

>  <URL> (566)
http://selleckchem.com/products/MLN-2238.html

$$$$
DESLORATADINE (desloratadine).cdx
csChFnd80/01132616052D

 22 25  0  0  0  0  0  0  0  0999 V2000
    4.0577    6.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  7  1  0  0  0  0
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 16 17  2  0  0  0  0
 17  9  1  0  0  0  0
 12 18  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 13  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (567)
651

>  <Formula> (567)
C19H19ClN2

>  <MolWeight> (567)
310.82056

>  <Cat> (567)
S4012

>  <Name> (567)
Desloratadine

>  <Synonyms> (567)
SCH-34117, NSC 675447

>  <Target> (567)
Histamine Receptor

>  <Form> (567)
free base

>  <CAS> (567)
100643-71-8

>  <URL> (567)
http://selleckchem.com/products/desloratadine.html

$$$$
Oxybutynin chloride.cdx
csChFnd80/01132616052D

 27 27  0  0  0  0  0  0  0  0999 V2000
    2.4291    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8624    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458    4.2097    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4333    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4333    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15  8  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  3  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (568)
653

>  <Formula> (568)
C22H32ClNO3

>  <MolWeight> (568)
393.94738

>  <Cat> (568)
S3117

>  <Name> (568)
Oxybutynin hydrochloride

>  <Synonyms> (568)
MJ4309-1

>  <Target> (568)
AChR

>  <Form> (568)
hydrochloride

>  <CAS> (568)
1508-65-2

>  <URL> (568)
https://www.selleckchem.com/products/oxybutynin-hydrochloride.html

$$$$
MLN9708.cdx
csChFnd80/01132616052D

 34 35  0  0  0  0  0  0  0  0999 V2000
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    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 14 18  1  6  0  0  0
 18 19  1  0  0  0  0
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 15 22  1  0  0  0  0
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M  END
>  <Mol_ID> (569)
654

>  <Formula> (569)
C20H23BCl2N2O9

>  <MolWeight> (569)
517.12162

>  <Cat> (569)
S2181

>  <Name> (569)
Ixazomib Citrate (MLN9708) Analogue

>  <Synonyms> (569)
N/A

>  <Target> (569)
Autophagy,Proteasome

>  <Form> (569)
free base

>  <CAS> (569)
1201902-80-8

>  <URL> (569)
http://selleckchem.com/products/MLN9708.html

$$$$
SB743921.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (570)
655

>  <Formula> (570)
C31H34Cl2N2O3

>  <MolWeight> (570)
553.51926

>  <Cat> (570)
S2182

>  <Name> (570)
SB743921 HCl

>  <Synonyms> (570)
N/A

>  <Target> (570)
Kinesin

>  <Form> (570)
Hydrochloride

>  <CAS> (570)
940929-33-9

>  <URL> (570)
http://selleckchem.com/products/SB-743921.html

$$$$
ivermectin.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (571)
656

>  <Formula> (571)
C48H74O14

>  <MolWeight> (571)
875.09276

>  <Cat> (571)
S1351

>  <Name> (571)
Ivermectin (MK-933)

>  <Synonyms> (571)
MK-933

>  <Target> (571)
AChR,Autophagy,Chloride Channel,COVID-19,HIV,Mitophagy,P2 Receptor

>  <Form> (571)
Free Base

>  <CAS> (571)
70288-86-7

>  <URL> (571)
http://selleckchem.com/products/Ivermectin.html

$$$$
AVC (sulfanilamide).cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (572)
657

>  <Formula> (572)
C6H8N2O2S

>  <MolWeight> (572)
172.20492

>  <Cat> (572)
S1685

>  <Name> (572)
Sulfanilamide

>  <Synonyms> (572)
N/A

>  <Target> (572)
Bacterial

>  <Form> (572)
free base

>  <CAS> (572)
63-74-1

>  <URL> (572)
http://selleckchem.com/products/Sulfanilamide.html

$$$$
Avasimibe.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (573)
658

>  <Formula> (573)
C29H43NO4S

>  <MolWeight> (573)
501.72102

>  <Cat> (573)
S2187

>  <Name> (573)
Avasimibe (CI-1011)

>  <Synonyms> (573)
PD-148515

>  <Target> (573)
Acyltransferase,P450 (e.g. CYP17)

>  <Form> (573)
free base

>  <CAS> (573)
166518-60-1

>  <URL> (573)
http://selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
AZD8931.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (574)
659

>  <Formula> (574)
C23H25ClFN5O3

>  <MolWeight> (574)
473.9277032

>  <Cat> (574)
S2192

>  <Name> (574)
Sapitinib (AZD8931)

>  <Synonyms> (574)
N/A

>  <Target> (574)
EGFR,HER2

>  <Form> (574)
free base

>  <CAS> (574)
848942-61-0

>  <URL> (574)
http://selleckchem.com/products/AZD8931.html

$$$$
GSK 461364.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (575)
660

>  <Formula> (575)
C27H28F3N5O2S

>  <MolWeight> (575)
543.6037296

>  <Cat> (575)
S2193

>  <Name> (575)
GSK461364

>  <Synonyms> (575)
GSK461364A

>  <Target> (575)
PLK

>  <Form> (575)
free base

>  <CAS> (575)
929095-18-1

>  <URL> (575)
http://selleckchem.com/products/GSK461364.html

$$$$
R406.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (576)
661

>  <Formula> (576)
C28H29FN6O8S

>  <MolWeight> (576)
628.6286632

>  <Cat> (576)
S2194

>  <Name> (576)
R406

>  <Synonyms> (576)
N/A

>  <Target> (576)
Apoptosis related,FLT3,Syk

>  <Form> (576)
Besylate

>  <CAS> (576)
841290-81-1

>  <URL> (576)
http://selleckchem.com/products/R406.html

$$$$
CYT997.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (577)
662

>  <Formula> (577)
C24H30N6O2

>  <MolWeight> (577)
434.534

>  <Cat> (577)
S2195

>  <Name> (577)
Lexibulin (CYT997)

>  <Synonyms> (577)
SRI-32007

>  <Target> (577)
Microtubule Associated

>  <Form> (577)
free base

>  <CAS> (577)
917111-44-5

>  <URL> (577)
http://selleckchem.com/products/CYT997.html

$$$$
SGI 1776 free base.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (578)
663

>  <Formula> (578)
C20H22F3N5O

>  <MolWeight> (578)
405.4167896

>  <Cat> (578)
S2198

>  <Name> (578)
SGI-1776 free base

>  <Synonyms> (578)
N/A

>  <Target> (578)
Apoptosis related,Autophagy,FLT3,Haspin Kinase,Pim

>  <Form> (578)
free base

>  <CAS> (578)
1025065-69-3

>  <URL> (578)
http://selleckchem.com/products/SGI-1776.html

$$$$
BMS817378.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (579)
664

>  <Formula> (579)
C23H15ClF2N4O3

>  <MolWeight> (579)
468.8400064

>  <Cat> (579)
S2201

>  <Name> (579)
BMS-794833

>  <Synonyms> (579)
N/A

>  <Target> (579)
c-Met,RON,VEGFR

>  <Form> (579)
free base

>  <CAS> (579)
1174046-72-0

>  <URL> (579)
http://selleckchem.com/products/BMS-794833.html

$$$$
NVP-BHG712.cdx
csChFnd80/01132616052D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (580)
665

>  <Formula> (580)
C26H20F3N7O

>  <MolWeight> (580)
503.4785096

>  <Cat> (580)
S2202

>  <Name> (580)
NVP-BHG712

>  <Synonyms> (580)
N/A

>  <Target> (580)
Bcr-Abl,Ephrin receptor,Raf,Src

>  <Form> (580)
free base

>  <CAS> (580)
940310-85-0

>  <URL> (580)
http://selleckchem.com/products/NVP-BHG712.html

$$$$
OSI 420.cdx
csChFnd80/01132616052D

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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (581)
666

>  <Formula> (581)
C21H22ClN3O4

>  <MolWeight> (581)
415.87008

>  <Cat> (581)
S2205

>  <Name> (581)
OSI-420

>  <Synonyms> (581)
DesMethyl Erlotinib (CP-473420) HCl

>  <Target> (581)
EGFR

>  <Form> (581)
Hydrochloride

>  <CAS> (581)
183320-51-6

>  <URL> (581)
http://selleckchem.com/products/OSI-420-Desmethyl-Erlotinib,CP-473420.html

$$$$
AZ 960.cdx
csChFnd80/01132616052D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4138    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
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M  END
>  <Mol_ID> (582)
668

>  <Formula> (582)
C18H16F2N6

>  <MolWeight> (582)
354.3566464

>  <Cat> (582)
S2214

>  <Name> (582)
AZ 960

>  <Synonyms> (582)
N/A

>  <Target> (582)
Apoptosis related,JAK

>  <Form> (582)
free base

>  <CAS> (582)
905586-69-8

>  <URL> (582)
http://selleckchem.com/products/AZ-960.html

$$$$
DAPT.cdx
csChFnd80/01132616052D

 31 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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 28 29  2  0  0  0  0
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 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (583)
669

>  <Formula> (583)
C23H26F2N2O4

>  <MolWeight> (583)
432.4603464

>  <Cat> (583)
S2215

>  <Name> (583)
DAPT (GSI-IX)

>  <Synonyms> (583)
LY-374973

>  <Target> (583)
Apoptosis related,Autophagy,Beta Amyloid,Secretase

>  <Form> (583)
free base

>  <CAS> (583)
208255-80-5

>  <URL> (583)
http://selleckchem.com/products/DAPT-GSI-IX.html

$$$$
Mubritinib.cdx
csChFnd80/01132616052D

 34 37  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (584)
670

>  <Formula> (584)
C25H23F3N4O2

>  <MolWeight> (584)
468.4709296

>  <Cat> (584)
S2216

>  <Name> (584)
Mubritinib (TAK 165)

>  <Synonyms> (584)
N/A

>  <Target> (584)
HER2

>  <Form> (584)
free base

>  <CAS> (584)
366017-09-6

>  <URL> (584)
http://selleckchem.com/products/Mubritinib-TAK-165.html

$$$$
irinotecan.cdx
csChFnd80/01132616052D

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 30 24  1  0  0  0  0
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M  END
>  <Mol_ID> (585)
671

>  <Formula> (585)
C33H45ClN4O9

>  <MolWeight> (585)
677.1848

>  <Cat> (585)
S2217

>  <Name> (585)
Irinotecan (CPT-11) HCl Trihydrate

>  <Synonyms> (585)
CPT-11 HCl Trihydrate

>  <Target> (585)
Topoisomerase

>  <Form> (585)
HCl & trihydrat

>  <CAS> (585)
136572-09-3

>  <URL> (585)
http://selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

$$$$
PP442.cdx
csChFnd80/01132616052D

 23 26  0  0  0  0  0  0  0  0999 V2000
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  6 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (586)
672

>  <Formula> (586)
C16H16N6O

>  <MolWeight> (586)
308.33784

>  <Cat> (586)
S2218

>  <Name> (586)
Torkinib (PP242)

>  <Synonyms> (586)
N/A

>  <Target> (586)
Apoptosis related,Autophagy,Mitophagy,mTOR

>  <Form> (586)
free base

>  <CAS> (586)
1092351-67-1

>  <URL> (586)
http://selleckchem.com/products/PP242.html

$$$$
CYT 387.cdx
csChFnd80/01132616052D

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 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  3  0  0  0  0
M  END
>  <Mol_ID> (587)
673

>  <Formula> (587)
C23H22N6O2

>  <MolWeight> (587)
414.45978

>  <Cat> (587)
S2219

>  <Name> (587)
Momelotinib (CYT387)

>  <Synonyms> (587)
LM-1149 , CYT11387

>  <Target> (587)
Apoptosis related,Autophagy,JAK

>  <Form> (587)
free base

>  <CAS> (587)
1056634-68-4

>  <URL> (587)
http://selleckchem.com/products/Cyt387.html

$$$$
SB 590885.cdx
csChFnd80/01132616052D

 34 38  0  0  0  0  0  0  0  0999 V2000
    8.2427    6.2826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8904    5.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8171    4.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1241    4.0205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0052    5.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6470    3.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8061    6.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0252    8.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372    9.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    8.5604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111    7.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4991    6.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    4.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255    3.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5462    1.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7203    2.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088    1.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3272    0.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1609    6.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5878    4.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3852    5.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7753    5.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5727    6.9874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9628    6.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9799    8.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  6  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 21  2  0  0  0  0
  5 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
>  <Mol_ID> (588)
674

>  <Formula> (588)
C27H27N5O2

>  <MolWeight> (588)
453.53558

>  <Cat> (588)
S2220

>  <Name> (588)
SB590885

>  <Synonyms> (588)
N/A

>  <Target> (588)
Raf

>  <Form> (588)
free base

>  <CAS> (588)
405554-55-4

>  <URL> (588)
http://selleckchem.com/products/SB590885.html

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/01132616052D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 14 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 22 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
>  <Mol_ID> (589)
675

>  <Formula> (589)
C22H18O11

>  <MolWeight> (589)
458.37172

>  <Cat> (589)
S2250

>  <Name> (589)
(-)-Epigallocatechin Gallate

>  <Synonyms> (589)
EGCG

>  <Target> (589)
DNA Methyltransferase,EGFR,Fatty Acid Synthase,HER2,Telomerase

>  <Form> (589)
free base

>  <CAS> (589)
989-51-5

>  <URL> (589)
http://selleckchem.com/products/(-)-Epigallocatechin-gallate.html

$$$$
(+)-Usniacin.cdx
csChFnd80/01132616052D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.9569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    3.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3880    2.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9575    3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1346    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7422    4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    5.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7020    6.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3450    3.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2081    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  2  0  0  0  0
  6 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  5 25  1  6  0  0  0
M  END
>  <Mol_ID> (590)
676

>  <Formula> (590)
C18H16O7

>  <MolWeight> (590)
344.31544

>  <Cat> (590)
S2252

>  <Name> (590)
(+)-Usniacin

>  <Synonyms> (590)
D-Usnic Acid

>  <Target> (590)
Others

>  <Form> (590)
free base

>  <CAS> (590)
7562-61-0

>  <URL> (590)
http://selleckchem.com/products/Usniacin-D-Usnic-acid.html

$$$$
4-Methylumbelliferone.cdx
csChFnd80/01132616052D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 10  6  1  0  0  0  0
  2 11  1  0  0  0  0
  9 12  2  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (591)
678

>  <Formula> (591)
C10H8O3

>  <MolWeight> (591)
176.16872

>  <Cat> (591)
S2256

>  <Name> (591)
4-Methylumbelliferone (4-MU)

>  <Synonyms> (591)
N/A

>  <Target> (591)
Others

>  <Form> (591)
free base

>  <CAS> (591)
90-33-5

>  <URL> (591)
http://selleckchem.com/products/4-Methylumbelliferone(4-MU).html

$$$$
AESCULIN.cdx
csChFnd80/01132616052D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.6289    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.4976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  9 12  2  0  0  0  0
  2 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
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 16 20  1  1  0  0  0
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 17 23  1  6  0  0  0
 19 24  1  6  0  0  0
M  END
>  <Mol_ID> (592)
679

>  <Formula> (592)
C15H16O9

>  <MolWeight> (592)
340.28214

>  <Cat> (592)
S2258

>  <Name> (592)
Esculin

>  <Synonyms> (592)
Aesculin

>  <Target> (592)
Others

>  <Form> (592)
free base

>  <CAS> (592)
531-75-9

>  <URL> (592)
http://selleckchem.com/products/Aesculin(Esculin).html

$$$$
Amygdalin.cdx
csChFnd80/01132616052D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2082   10.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.8951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  1  0  0  0
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  3  9  1  1  0  0  0
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 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  6 17  1  6  0  0  0
  2 18  1  6  0  0  0
 12 19  1  6  0  0  0
 14 20  1  6  0  0  0
 13 21  1  1  0  0  0
 15 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  1  0  0  0
 25 26  3  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 24  1  0  0  0  0
  8 32  1  0  0  0  0
M  END
>  <Mol_ID> (593)
680

>  <Formula> (593)
C20H27NO11

>  <MolWeight> (593)
457.42848

>  <Cat> (593)
S2260

>  <Name> (593)
Amygdalin

>  <Target> (593)
Others

>  <Form> (593)
free base

>  <CAS> (593)
29883-15-6

>  <URL> (593)
http://selleckchem.com/products/Amygdalin.html

$$$$
Andrographolide.cdx
csChFnd80/01132616052D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.0523    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0523    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2647    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4772    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4772    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    1.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3143    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5932    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5300    3.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8300    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4606    4.1899    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4238    5.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8833    0.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  6  0  0  0
  4 12  1  6  0  0  0
  2 13  1  6  0  0  0
 10 14  1  6  0  0  0
 13 15  1  0  0  0  0
  9 16  2  0  0  0  0
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 18 19  1  0  0  0  0
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  3 26  1  1  0  0  0
M  END
>  <Mol_ID> (594)
681

>  <Formula> (594)
C20H30O5

>  <MolWeight> (594)
350.4492

>  <Cat> (594)
S2261

>  <Name> (594)
Andrographolide

>  <Synonyms> (594)
N/A

>  <Target> (594)
NF-¦ÊB

>  <Form> (594)
free base

>  <CAS> (594)
5508-58-7

>  <URL> (594)
http://selleckchem.com/products/Andrographolide.html

$$$$
Apigenin.cdx
csChFnd80/01132616052D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (595)
682

>  <Formula> (595)
C15H10O5

>  <MolWeight> (595)
270.2369

>  <Cat> (595)
S2262

>  <Name> (595)
Apigenin (LY 080400)

>  <Synonyms> (595)
NSC 83244

>  <Target> (595)
P450 (e.g. CYP17)

>  <Form> (595)
free base

>  <CAS> (595)
520-36-5

>  <URL> (595)
http://selleckchem.com/products/Apigenin.html

$$$$
Arbutin.cdx
csChFnd80/01132616052D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  6  0  0  0
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  9 10  1  0  0  0  0
  5 10  1  1  0  0  0
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 11 12  2  0  0  0  0
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 14  9  1  0  0  0  0
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 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
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M  END
>  <Mol_ID> (596)
683

>  <Formula> (596)
C12H16O7

>  <MolWeight> (596)
272.25124

>  <Cat> (596)
S2263

>  <Name> (596)
Arbutin

>  <Synonyms> (596)
Uva,p-Arbutin, ¦Â-Arbutin

>  <Target> (596)
Tyrosinase

>  <Form> (596)
free base

>  <CAS> (596)
497-76-7

>  <URL> (596)
http://selleckchem.com/products/Arbutin(Uva,-p-Arbutin).html

$$$$
Ipriflavone.cdx
csChFnd80/01132616052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  2  0  0  0  0
  9 16  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (597)
684

>  <Formula> (597)
C18H16O3

>  <MolWeight> (597)
280.31784

>  <Cat> (597)
S2422

>  <Name> (597)
Ipriflavone (Osteofix)

>  <Synonyms> (597)
N/A

>  <Target> (597)
Others

>  <Form> (597)
free base

>  <CAS> (597)
35212-22-7

>  <URL> (597)
http://selleckchem.com/products/ipriflavone.html

$$$$
Asiatic acid.cdx
csChFnd80/01132616052D

 38 42  0  0  0  0  0  0  0  0999 V2000
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    2.4207    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6331    4.5249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8455    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 18  1  0  0  0  0
  1 23  1  6  0  0  0
  4 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 21 27  1  6  0  0  0
  3 28  1  6  0  0  0
  2 29  1  1  0  0  0
  3 30  1  1  0  0  0
  5 31  1  1  0  0  0
  9 32  1  1  0  0  0
 18 33  1  1  0  0  0
 22 34  1  1  0  0  0
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 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 28 38  1  0  0  0  0
M  END
>  <Mol_ID> (598)
685

>  <Formula> (598)
C30H48O5

>  <MolWeight> (598)
488.69912

>  <Cat> (598)
S2266

>  <Name> (598)
Asiatic Acid

>  <Synonyms> (598)
Dammarolic acid, Asiantic acid

>  <Target> (598)
p38 MAPK

>  <Form> (598)
free base

>  <CAS> (598)
464-92-6

>  <URL> (598)
http://selleckchem.com/products/Asiatic-acid.html

$$$$
Baicalein.cdx
csChFnd80/01132616052D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  7 14  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
M  END
>  <Mol_ID> (599)
686

>  <Formula> (599)
C15H10O5

>  <MolWeight> (599)
270.2369

>  <Cat> (599)
S2268

>  <Name> (599)
Baicalein

>  <Synonyms> (599)
N/A

>  <Target> (599)
P450 (e.g. CYP17),PREP

>  <Form> (599)
free base

>  <CAS> (599)
491-67-8

>  <URL> (599)
http://selleckchem.com/products/Baicalein.html

$$$$
Baicalin.cdx
csChFnd80/01132616052D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 14 25  1  0  0  0  0
 18 26  2  0  0  0  0
  3 27  1  6  0  0  0
  1 28  1  6  0  0  0
  2 29  1  1  0  0  0
  6 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (600)
688

>  <Formula> (600)
C21H18O11

>  <MolWeight> (600)
446.36102

>  <Cat> (600)
S2269

>  <Name> (600)
Baicalin (NSC-661431)

>  <Synonyms> (600)
N/A

>  <Target> (600)
GABA Receptor,PREP

>  <Form> (600)
free base

>  <CAS> (600)
21967-41-9

>  <URL> (600)
http://selleckchem.com/products/Baicalin.html

$$$$

csChFnd80/01132616052D

 52 54  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.9962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    4.2962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4243    7.0993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8512    4.2962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0662    4.9962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0662    6.3962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8512    7.0993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4274    2.8962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    2.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    2.8962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.1274    9.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0516   11.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2157    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4281    1.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6406    2.0523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6406    3.4523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4281    4.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8488    4.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4181    0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9414    2.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  4 12  1  0  0  0  0
  3  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13 15  1  0  0  0  0
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 12 16  1  0  0  0  0
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  6 19  1  1  0  0  0
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  3 21  1  1  0  0  0
  2 22  1  1  0  0  0
 15 23  1  6  0  0  0
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  1 25  1  6  0  0  0
  2 26  1  6  0  0  0
 21 27  1  0  0  0  0
  8 28  1  6  0  0  0
  7 29  1  6  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 35 30  1  0  0  0  0
 34 36  1  1  0  0  0
 32 37  1  1  0  0  0
 35 38  1  6  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
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 46 41  1  0  0  0  0
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 49 51  1  0  0  0  0
  5 52  1  1  0  0  0
 52 41  1  6  0  0  0
M  END
>  <Mol_ID> (601)
689

>  <Formula> (601)
C38H72N2O12

>  <MolWeight> (601)
748.98448

>  <Cat> (601)
s1835

>  <Name> (601)
Azithromycin (CP-62993)

>  <Synonyms> (601)
XZ-450,CP-62993

>  <Target> (601)
Antibiotics,Antibiotics for Mammalian Cell Culture,Autophagy,Bacterial,COVID-19

>  <Form> (601)
Free Base

>  <CAS> (601)
83905-01-5

>  <URL> (601)
http://selleckchem.com/products/azithromycin-zithromax.html

$$$$
VX 765.cdx
csChFnd80/01132616052D

 35 37  0  0  0  0  0  0  0  0999 V2000
   12.7846    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7846    3.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    3.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2095    3.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2095    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    5.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    1.7552    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.4177    3.1528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5764    5.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681    5.2503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5764    7.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599    5.9479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.7435    5.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1599    7.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9517    8.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681    8.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8191    3.0323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2517    1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0843    3.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    3.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942    3.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    5.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860    3.7299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0396    5.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702    5.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702    4.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    3.1604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1028    6.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    1.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 15  1  0  0  0  0
 20 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 25  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 27  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (602)
690

>  <Formula> (602)
C24H33ClN4O6

>  <MolWeight> (602)
508.99502

>  <Cat> (602)
S2228

>  <Name> (602)
Belnacasan (VX-765)

>  <Synonyms> (602)
N/A

>  <Target> (602)
Caspase

>  <Form> (602)
free base

>  <CAS> (602)
273404-37-8

>  <URL> (602)
http://selleckchem.com/products/VX-765.html

$$$$
Bengenin.cdx
csChFnd80/01132616052D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  2 15  1  6  0  0  0
  5 16  1  6  0  0  0
  1 17  1  1  0  0  0
  3 18  1  1  0  0  0
  4 19  1  1  0  0  0
 17 20  1  0  0  0  0
  8 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
>  <Mol_ID> (603)
691

>  <Formula> (603)
C14H16O9

>  <MolWeight> (603)
328.27144

>  <Cat> (603)
S2270

>  <Name> (603)
Bergenin

>  <Synonyms> (603)
Cuscutin

>  <Target> (603)
Others

>  <Form> (603)
free base

>  <CAS> (603)
477-90-7

>  <URL> (603)
http://selleckchem.com/products/Bergenin-(Cuscutin).html

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/01132616052D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7357    7.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1662    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7739    8.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214    0.0802    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (604)
692

>  <Formula> (604)
C20H18ClNO4

>  <MolWeight> (604)
371.81422

>  <Cat> (604)
S2271

>  <Name> (604)
Berberine chloride (NSC 646666)

>  <Synonyms> (604)
Natural Yellow 18 chloride

>  <Target> (604)
Anti-infection,Apoptosis related,Autophagy,Bcl-2,Caspase,IAP,JNK,p38 MAPK,P450 (e.g. CYP17),PARP,ROS,Topoisomerase

>  <Form> (604)
chloride

>  <CAS> (604)
633-65-8

>  <URL> (604)
http://selleckchem.com/products/Berberine-Hydrochloride.html

$$$$
Caffeic acid.cdx
csChFnd80/01132616052D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (605)
694

>  <Formula> (605)
C9H8O4

>  <MolWeight> (605)
180.15742

>  <Cat> (605)
S2277

>  <Name> (605)
Caffeic Acid

>  <Synonyms> (605)
N/A

>  <Target> (605)
Lipoxygenase,TRP Channel

>  <Form> (605)
free base

>  <CAS> (605)
331-39-5

>  <URL> (605)
http://selleckchem.com/products/Caffeic-acid.html

$$$$
Chlorogenic acid.cdx
csChFnd80/01132616052D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  6  0  0  0
  4  9  1  1  0  0  0
  6 10  1  1  0  0  0
  6 11  1  6  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (606)
695

>  <Formula> (606)
C16H18O9

>  <MolWeight> (606)
354.30872

>  <Cat> (606)
S2280

>  <Name> (606)
Chlorogenic Acid

>  <Synonyms> (606)
NSC 407296, Heriguard

>  <Target> (606)
Others

>  <Form> (606)
free base

>  <CAS> (606)
327-97-9

>  <URL> (606)
http://selleckchem.com/products/Chlorogenic-acid.html

$$$$
Chrysin.cdx
csChFnd80/01132616052D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (607)
696

>  <Formula> (607)
C15H10O4

>  <MolWeight> (607)
254.2375

>  <Cat> (607)
S2281

>  <Name> (607)
Chrysin

>  <Synonyms> (607)
NSC 407436

>  <Target> (607)
Others

>  <Form> (607)
free base

>  <CAS> (607)
480-40-0

>  <URL> (607)
http://selleckchem.com/products/Chrysin.html

$$$$
Cryptotanshinone.cdx
csChFnd80/01132616052D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  1  0  0  0
M  END
>  <Mol_ID> (608)
698

>  <Formula> (608)
C19H20O3

>  <MolWeight> (608)
296.3603

>  <Cat> (608)
S2285

>  <Name> (608)
Cryptotanshinone

>  <Synonyms> (608)
Tanshinone C

>  <Target> (608)
Apoptosis related,Autophagy,STAT

>  <Form> (608)
free base

>  <CAS> (608)
35825-57-1

>  <URL> (608)
http://selleckchem.com/products/Cryptotanshinone.html

$$$$
Cyclosporin A.cdx
csChFnd80/01132616052D

 85 85  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.4171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3663   10.5244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5788   12.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   13.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1455   15.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1370    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7743    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6241    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8165    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9837   11.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  1  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 25 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  6 35  1  1  0  0  0
  1 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 10 40  1  0  0  0  0
 17 41  1  0  0  0  0
 41 42  1  6  0  0  0
 14 43  2  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 24 49  2  0  0  0  0
 23 50  1  0  0  0  0
 29 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 29 64  1  6  0  0  0
 56 65  1  6  0  0  0
 53 66  1  1  0  0  0
 59 67  1  1  0  0  0
 62 68  1  1  0  0  0
 52 69  2  0  0  0  0
 55 70  2  0  0  0  0
 65 71  1  0  0  0  0
 71 72  1  0  0  0  0
 57 73  1  0  0  0  0
 58 74  2  0  0  0  0
 67 75  1  0  0  0  0
 67 76  1  0  0  0  0
 71 77  1  0  0  0  0
 61 78  2  0  0  0  0
 68 79  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  1  0  0  0  0
 63 82  1  0  0  0  0
 82 22  1  0  0  0  0
 82 83  2  0  0  0  0
 63 84  1  0  0  0  0
 44 85  1  1  0  0  0
M  END
>  <Mol_ID> (609)
700

>  <Formula> (609)
C62H111N11O12

>  <MolWeight> (609)
1202.61124

>  <Cat> (609)
S2286

>  <Name> (609)
Cyclosporin A (NSC 290193)

>  <Synonyms> (609)
Cyclosporine A, Cyclosporine, Ciclosporin, CsA,NSC 290193

>  <Target> (609)
Antineoplastic and Immunosuppressive Antibiotics,Complement System,Immunology & Inflammation related,phosphatase

>  <Form> (609)
free base

>  <CAS> (609)
59865-13-3

>  <URL> (609)
http://selleckchem.com/products/Cyclosporin-A(Cyclosporine-A).html

$$$$
Cytisine.cdx
csChFnd80/01132616052D

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.3799    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3799    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    4.4851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9899    4.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.1052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3899    1.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048    2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  2  1  0  0  0  0
  3 13  2  0  0  0  0
  7 14  1  1  0  0  0
 11 14  1  1  0  0  0
M  END
>  <Mol_ID> (610)
701

>  <Formula> (610)
C11H14N2O

>  <MolWeight> (610)
190.24166

>  <Cat> (610)
S2287

>  <Name> (610)
Cytisine

>  <Synonyms> (610)
Baphitoxine,Sophorine

>  <Target> (610)
AChR

>  <Form> (610)
free base

>  <CAS> (610)
485-35-8

>  <URL> (610)
http://selleckchem.com/products/Cytisine(Baphitoxine,-Sophorine).html

$$$$
dihydroartemisinin.cdx
csChFnd80/01132616052D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    3.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    6.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    6.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    5.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
  6 15  1  1  0  0  0
  5 16  1  1  0  0  0
 12 17  1  1  0  0  0
  8 18  1  1  0  0  0
  3 19  1  1  0  0  0
  7 20  1  6  0  0  0
 10 21  1  6  0  0  0
  4 22  1  1  0  0  0
 12 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (611)
702

>  <Formula> (611)
C15H24O5

>  <MolWeight> (611)
284.34806

>  <Cat> (611)
S2290

>  <Name> (611)
Dihydroartemisinin (DHA)

>  <Synonyms> (611)
Dihydroqinghaosu, ¦Â-Dihydroartemisinin, Artenimol

>  <Target> (611)
Apoptosis related,Autophagy,NF-¦ÊB

>  <Form> (611)
free base

>  <CAS> (611)
71939-50-9

>  <URL> (611)
http://selleckchem.com/products/Dihydroartemisinin(DHA).html

$$$$
Emodin.cdx
csChFnd80/01132616052D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  6 17  2  0  0  0  0
  3 18  2  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (612)
704

>  <Formula> (612)
C15H10O5

>  <MolWeight> (612)
270.2369

>  <Cat> (612)
S2295

>  <Name> (612)
Emodin

>  <Synonyms> (612)
N/A

>  <Target> (612)
Dehydrogenase

>  <Form> (612)
free base

>  <CAS> (612)
518-82-1

>  <URL> (612)
http://selleckchem.com/products/Emodin.html

$$$$
Enoxolone.cdx
csChFnd80/01132616052D

 38 42  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    3.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8977    8.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852   10.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  3 24  1  0  0  0  0
  5 25  1  1  0  0  0
  9 26  1  1  0  0  0
 18 27  1  1  0  0  0
 17 28  1  1  0  0  0
  2 29  1  6  0  0  0
  3 30  1  0  0  0  0
  4 31  1  6  0  0  0
 10 32  1  6  0  0  0
 11 33  1  6  0  0  0
 21 34  1  6  0  0  0
 21 35  1  1  0  0  0
 14 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
M  END
>  <Mol_ID> (613)
705

>  <Formula> (613)
C30H46O4

>  <MolWeight> (613)
470.68384

>  <Cat> (613)
S2296

>  <Name> (613)
Enoxolone

>  <Synonyms> (613)
Glycyrrhetin

>  <Target> (613)
Dehydrogenase

>  <Form> (613)
free base

>  <CAS> (613)
471-53-4

>  <URL> (613)
http://selleckchem.com/products/Enoxolone(Glycyrrhetin).html

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/01132616052D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    3.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    3.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    2.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    4.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    5.2369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4247    0.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804    6.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5683    5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2073    6.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    6.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
  2 22  1  0  0  0  0
 14 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  6  0  0  0
M  END
>  <Mol_ID> (614)
706

>  <Formula> (614)
C20H16N2O5

>  <MolWeight> (614)
364.35144

>  <Cat> (614)
S2423

>  <Name> (614)
(S)-10-Hydroxycamptothecin

>  <Synonyms> (614)
10-HCPT

>  <Target> (614)
Topoisomerase

>  <Form> (614)
free base

>  <CAS> (614)
19685-09-7

>  <URL> (614)
http://selleckchem.com/products/10-hydroxycamptothecin.html

$$$$
Fisetin.cdx
csChFnd80/01132616052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
>  <Mol_ID> (615)
707

>  <Formula> (615)
C15H10O6

>  <MolWeight> (615)
286.2363

>  <Cat> (615)
S2298

>  <Name> (615)
Fisetin

>  <Synonyms> (615)
N/A

>  <Target> (615)
Sirtuin

>  <Form> (615)
free base

>  <CAS> (615)
528-48-3

>  <URL> (615)
http://selleckchem.com/products/Fisetin(Fustel).html

$$$$
Formononetin.cdx
csChFnd80/01132616052D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (616)
708

>  <Formula> (616)
C16H12O4

>  <MolWeight> (616)
268.26408

>  <Cat> (616)
S2299

>  <Name> (616)
Formononetin

>  <Synonyms> (616)
Formononetol, Biochanin B

>  <Target> (616)
Others

>  <Form> (616)
free base

>  <CAS> (616)
485-72-3

>  <URL> (616)
http://selleckchem.com/products/Formononetin(Formononetol).html

$$$$
Fumalic acid.cdx
csChFnd80/01132616052D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (617)
709

>  <Formula> (617)
C10H10O4

>  <MolWeight> (617)
194.184

>  <Cat> (617)
S2300

>  <Name> (617)
Ferulic Acid

>  <Synonyms> (617)
Fumalic Acid

>  <Target> (617)
FGFR

>  <Form> (617)
free base

>  <CAS> (617)
1135-24-6

>  <URL> (617)
http://selleckchem.com/products/Fumalic-acid(Ferulic-acid).html

$$$$
Glycyrrhizic acid.cdx
csChFnd80/01132616052D

 61 67  0  0  0  0  0  0  0  0999 V2000
    9.6869    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7490    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7490    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9615    9.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0538    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   15.7490    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1117    4.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
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 18 12  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 18 26  1  1  0  0  0
 17 27  1  1  0  0  0
 21 28  1  1  0  0  0
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  3 32  1  0  0  0  0
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 23 34  1  0  0  0  0
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 39 34  1  0  0  0  0
 21 40  1  6  0  0  0
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 50 51  1  0  0  0  0
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 36 52  1  1  0  0  0
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 50 54  1  1  0  0  0
 48 55  1  1  0  0  0
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 52 61  2  0  0  0  0
M  END
>  <Mol_ID> (618)
710

>  <Formula> (618)
C42H62O16

>  <MolWeight> (618)
822.93208

>  <Cat> (618)
S2302

>  <Name> (618)
Glycyrrhizin (NSC 167409)

>  <Synonyms> (618)
N/A

>  <Target> (618)
Dehydrogenase,High-mobility Group,MAO

>  <Form> (618)
free base

>  <CAS> (618)
1405-86-3

>  <URL> (618)
http://selleckchem.com/products/Glycyrrhizic-acid.html

$$$$
Gramine.cdx
csChFnd80/01132616052D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4857    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (619)
711

>  <Formula> (619)
C11H14N2

>  <MolWeight> (619)
174.24226

>  <Cat> (619)
S2304

>  <Name> (619)
Gramine

>  <Synonyms> (619)
N/A

>  <Target> (619)
ADC Cytotoxin,AdipoR,Adrenergic Receptor

>  <Form> (619)
free base

>  <CAS> (619)
87-52-5

>  <URL> (619)
http://selleckchem.com/products/Gramine.html

$$$$

csChFnd80/01132616052D

 67 73  0  0  0  0  0  0  0  0999 V2000
    8.8495  -10.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495  -11.6925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0619  -12.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2743  -11.6925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2743  -10.2925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0619   -9.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4868  -12.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6992  -11.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6992  -10.2925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4868   -9.5925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9116   -9.5925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9116   -8.1925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6992   -7.4925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4868   -8.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4685   -8.9419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   21.6809   -6.8419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4685   -6.1419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6642   -7.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6809  -11.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6809  -12.4371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.7767   -5.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 12  1  0  0  0  0
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 19 18  1  1  0  0  0
  5 20  1  1  0  0  0
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 13 22  1  1  0  0  0
 12 23  1  1  0  0  0
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 28 19  1  0  0  0  0
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 10 32  1  6  0  0  0
 11 33  1  6  0  0  0
 27 34  1  1  0  0  0
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 53 55  1  1  0  0  0
 44 56  1  6  0  0  0
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 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
M  END
>  <Mol_ID> (620)
712

>  <Formula> (620)
C47H80O17

>  <MolWeight> (620)
917.1279

>  <Cat> (620)
S2306

>  <Name> (620)
Gynostemma Extract

>  <Synonyms> (620)
Gynostemma Pentaphyllum, Gypenoside

>  <Target> (620)
Others

>  <Form> (620)
free base

>  <CAS> (620)
80321-63-7

>  <URL> (620)
http://selleckchem.com/products/Gynostemma-Extract.html

$$$$
Tolbutamide.cdx
csChFnd80/01132616052D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  4 11  1  0  0  0  0
 12 13  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (621)
714

>  <Formula> (621)
C12H18N2O3S

>  <MolWeight> (621)
270.34792

>  <Cat> (621)
S2443

>  <Name> (621)
Tolbutamide?(HLS 831)

>  <Synonyms> (621)
HLS 831

>  <Target> (621)
Potassium Channel

>  <Form> (621)
free base

>  <CAS> (621)
64-77-7

>  <URL> (621)
http://selleckchem.com/products/tolbutamide.html

$$$$
Hesperetin.cdx
csChFnd80/01132616052D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (622)
715

>  <Formula> (622)
C16H14O6

>  <MolWeight> (622)
302.27876

>  <Cat> (622)
S2308

>  <Name> (622)
Hesperetin

>  <Synonyms> (622)
N/A

>  <Target> (622)
Histamine Receptor,TGF-beta/Smad

>  <Form> (622)
free base

>  <CAS> (622)
520-33-2

>  <URL> (622)
http://selleckchem.com/products/Hesperetin.html

$$$$
Hesperidin.cdx
csChFnd80/01132616052D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2704    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    9.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   12.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   13.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   13.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  2  9  1  6  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  5 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  1  0  0  0
  3 29  1  1  0  0  0
 15 30  1  1  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 28  1  0  0  0  0
 16 36  1  6  0  0  0
 14 37  1  6  0  0  0
  4 38  1  6  0  0  0
 27 39  2  0  0  0  0
 34 40  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
>  <Mol_ID> (623)
716

>  <Formula> (623)
C28H34O15

>  <MolWeight> (623)
610.56056

>  <Cat> (623)
S2309

>  <Name> (623)
Hesperidin

>  <Synonyms> (623)
Cirantin

>  <Target> (623)
Others

>  <Form> (623)
free base

>  <CAS> (623)
520-26-3

>  <URL> (623)
http://selleckchem.com/products/Hesperidin.html

$$$$
Honokiol.cdx
csChFnd80/01132616052D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (624)
717

>  <Formula> (624)
C18H18O2

>  <MolWeight> (624)
266.33432

>  <Cat> (624)
S2310

>  <Name> (624)
Honokiol (NSC 293100)

>  <Synonyms> (624)
N/A

>  <Target> (624)
Akt,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,HCV,MEK

>  <Form> (624)
free base

>  <CAS> (624)
35354-74-6

>  <URL> (624)
http://selleckchem.com/products/Honokiol.html

$$$$
Hyodeoxycholic acid.cdx
csChFnd80/01132616052D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6101    6.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8183    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0265    6.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8183    9.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  5 18  1  1  0  0  0
  4 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
  2 23  1  6  0  0  0
  7 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 22 27  1  6  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (625)
718

>  <Formula> (625)
C24H40O4

>  <MolWeight> (625)
392.572

>  <Cat> (625)
S2311

>  <Name> (625)
Hyodeoxycholic acid (HDCA)

>  <Synonyms> (625)
NSC 60672

>  <Target> (625)
GPCR19

>  <Form> (625)
free base

>  <CAS> (625)
83-49-8

>  <URL> (625)
http://selleckchem.com/products/Hyodeoxycholic-acid(HDCA).html

$$$$
Icariin.cdx
csChFnd80/01132616052D

 48 52  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    7.6951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4207    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1202    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3326    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3326    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    9.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  4  7  1  6  0  0  0
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 10  5  1  0  0  0  0
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 14  9  2  0  0  0  0
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  1 32  1  1  0  0  0
  3 33  1  1  0  0  0
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 29 47  1  0  0  0  0
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M  END
>  <Mol_ID> (626)
719

>  <Formula> (626)
C33H40O15

>  <MolWeight> (626)
676.6617

>  <Cat> (626)
S2312

>  <Name> (626)
Icariin

>  <Synonyms> (626)
N/A

>  <Target> (626)
PDE

>  <Form> (626)
free base

>  <CAS> (626)
489-32-7

>  <URL> (626)
http://selleckchem.com/products/Icariin.html

$$$$
Indole-3-carbinol.cdx
csChFnd80/01132616052D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398    4.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (627)
720

>  <Formula> (627)
C9H9NO

>  <MolWeight> (627)
147.17386

>  <Cat> (627)
S2313

>  <Name> (627)
Indole-3-carbinol

>  <Synonyms> (627)
N/A

>  <Target> (627)
NF-¦ÊB

>  <Form> (627)
free base

>  <CAS> (627)
700-06-1

>  <URL> (627)
http://selleckchem.com/products/Indole-3-carbinol.html

$$$$
Kaempferol.cdx
csChFnd80/01132616052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
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 13  9  1  0  0  0  0
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 17 13  1  0  0  0  0
  1 18  1  0  0  0  0
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  7 20  2  0  0  0  0
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M  END
>  <Mol_ID> (628)
721

>  <Formula> (628)
C15H10O6

>  <MolWeight> (628)
286.2363

>  <Cat> (628)
S2314

>  <Name> (628)
Kaempferol (NSC 407289)

>  <Synonyms> (628)
Robigenin

>  <Target> (628)
Estrogen/progestogen Receptor,Fatty Acid Synthase

>  <Form> (628)
free base

>  <CAS> (628)
520-18-3

>  <URL> (628)
http://selleckchem.com/products/Kaempferol.html

$$$$
Limonin.cdx
csChFnd80/01132616052D

 37 43  0  0  0  0  0  0  0  0999 V2000
    8.7460    3.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3211    3.8849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5335    3.1849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1086    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    5.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    3.8849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1086    3.1849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6838    3.1849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6838    1.7849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8962    1.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.6175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5294    2.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212    4.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
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 11 21  1  1  0  0  0
 20 21  1  0  0  0  0
 10 22  1  1  0  0  0
  5 23  1  1  0  0  0
  6 23  1  1  0  0  0
  1 24  2  0  0  0  0
 14 25  2  0  0  0  0
 12 26  1  6  0  0  0
  9 27  1  6  0  0  0
  4 28  1  6  0  0  0
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 29 30  2  0  0  0  0
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M  END
>  <Mol_ID> (629)
724

>  <Formula> (629)
C26H30O8

>  <MolWeight> (629)
470.5116

>  <Cat> (629)
S2319

>  <Name> (629)
Limonin

>  <Synonyms> (629)
N/A

>  <Target> (629)
HIV Protease

>  <Form> (629)
free base

>  <CAS> (629)
1180-71-8

>  <URL> (629)
http://selleckchem.com/products/Limonin.html

$$$$
Luteolin.cdx
csChFnd80/01132616052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (630)
725

>  <Formula> (630)
C15H10O6

>  <MolWeight> (630)
286.2363

>  <Cat> (630)
S2320

>  <Name> (630)
Luteolin

>  <Synonyms> (630)
Luteoline, Luteolol, Digitoflavone

>  <Target> (630)
ADC Cytotoxin,PDE

>  <Form> (630)
free base

>  <CAS> (630)
491-70-3

>  <URL> (630)
https://www.selleckchem.com/products/luteolin.html

$$$$
Magnolol.cdx
csChFnd80/01132616052D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (631)
726

>  <Formula> (631)
C18H18O2

>  <MolWeight> (631)
266.33432

>  <Cat> (631)
S2321

>  <Name> (631)
Magnolol

>  <Synonyms> (631)
NSC 293099

>  <Target> (631)
Fungal,NF-¦ÊB

>  <Form> (631)
free base

>  <CAS> (631)
528-43-8

>  <URL> (631)
http://selleckchem.com/products/Magnolol(2,2-Bichavicol).html

$$$$
matrine.cdx
csChFnd80/01132616052D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
  6 19  1  6  0  0  0
 10 20  1  6  0  0  0
 11 21  1  1  0  0  0
  5 22  1  6  0  0  0
M  END
>  <Mol_ID> (632)
727

>  <Formula> (632)
C15H24N2O

>  <MolWeight> (632)
248.36386

>  <Cat> (632)
S2322

>  <Name> (632)
(+)-Matrine

>  <Synonyms> (632)
N/A

>  <Target> (632)
Opioid Receptor

>  <Form> (632)
free base

>  <CAS> (632)
519-02-8

>  <URL> (632)
http://selleckchem.com/products/matrine.html

$$$$
Morin.cdx
csChFnd80/01132616052D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1659    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (633)
728

>  <Formula> (633)
C15H12O8

>  <MolWeight> (633)
320.25098

>  <Cat> (633)
S2325

>  <Name> (633)
Morin Hydrate

>  <Synonyms> (633)
Aurantica

>  <Target> (633)
Others

>  <Form> (633)
Hydrate

>  <CAS> (633)
6202-27-3

>  <URL> (633)
https://www.selleckchem.com/products/Morin-hydrate.html

$$$$
Myricetin.cdx
csChFnd80/01132616052D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (634)
729

>  <Formula> (634)
C15H10O8

>  <MolWeight> (634)
318.2351

>  <Cat> (634)
S2326

>  <Name> (634)
Myricetin

>  <Synonyms> (634)
Cannabiscetin

>  <Target> (634)
MEK

>  <Form> (634)
free base

>  <CAS> (634)
529-44-2

>  <URL> (634)
http://selleckchem.com/products/Myricetin(Cannabiscetin).html

$$$$
Myricitrin.cdx
csChFnd80/01132616052D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    7.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 24 14  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 29 30  1  6  0  0  0
 28 31  1  6  0  0  0
 27 32  1  1  0  0  0
 26 33  1  6  0  0  0
M  END
>  <Mol_ID> (635)
730

>  <Formula> (635)
C21H20O12

>  <MolWeight> (635)
464.3763

>  <Cat> (635)
S2327

>  <Name> (635)
Myricitrin

>  <Synonyms> (635)
Myricitrine

>  <Target> (635)
PKC

>  <Form> (635)
free base

>  <CAS> (635)
17912-87-7

>  <URL> (635)
http://selleckchem.com/products/Myricitrin(Myricitrine).html

$$$$
Nalidixic acid.cdx
csChFnd80/01132616052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (636)
731

>  <Formula> (636)
C12H12N2O3

>  <MolWeight> (636)
232.23528

>  <Cat> (636)
S2328

>  <Name> (636)
Nalidixic acid

>  <Synonyms> (636)
NSC-82174

>  <Target> (636)
Selection Antibiotics for Transfected Cell,Topoisomerase

>  <Form> (636)
free base

>  <CAS> (636)
389-08-2

>  <URL> (636)
http://selleckchem.com/products/Nalidixic-acid(NegGram).html

$$$$
Naringin.cdx
csChFnd80/01132616052D

 41 45  0  0  0  0  0  0  0  0999 V2000
    6.1009    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    7.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382    7.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9507    7.9680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9507    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    5.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7920    5.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    7.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7927    6.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7927    3.6331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2927    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0927    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  1  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 26 30  1  6  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 23 35  1  1  0  0  0
 32 36  1  1  0  0  0
 31 37  1  6  0  0  0
 34 38  1  6  0  0  0
 33 39  1  6  0  0  0
 24 40  1  6  0  0  0
 35 41  1  0  0  0  0
M  END
>  <Mol_ID> (637)
732

>  <Formula> (637)
C27H32O14

>  <MolWeight> (637)
580.53458

>  <Cat> (637)
S2329

>  <Name> (637)
Naringin

>  <Synonyms> (637)
Naringoside

>  <Target> (637)
P450 (e.g. CYP17)

>  <Form> (637)
free base

>  <CAS> (637)
10236-47-2

>  <URL> (637)
http://selleckchem.com/products/Naringin(Naringoside).html

$$$$
Nobiletin.cdx
csChFnd80/01132616052D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 18  2  0  0  0  0
 12 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (638)
734

>  <Formula> (638)
C21H22O8

>  <MolWeight> (638)
402.39458

>  <Cat> (638)
S2333

>  <Name> (638)
Nobiletin (NSC 76751)

>  <Synonyms> (638)
Hexamethoxyflavone

>  <Target> (638)
MMP

>  <Form> (638)
free base

>  <CAS> (638)
478-01-3

>  <URL> (638)
http://selleckchem.com/products/Nobiletin(Hexamethoxyflavone).html

$$$$
Oleanolic Acid.cdx
csChFnd80/01132616052D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4828    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 19 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  2 30  1  1  0  0  0
  5 31  1  1  0  0  0
  9 32  1  1  0  0  0
 18 33  1  1  0  0  0
  4 34  1  6  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (639)
735

>  <Formula> (639)
C30H48O3

>  <MolWeight> (639)
456.70032

>  <Cat> (639)
S2334

>  <Name> (639)
Oleanolic Acid

>  <Synonyms> (639)
Caryophyllin

>  <Target> (639)
Antiviral

>  <Form> (639)
free base

>  <CAS> (639)
508-02-1

>  <URL> (639)
http://selleckchem.com/products/Oleanolic-Acid(Caryophyllin).html

$$$$
Oridonin.cdx
csChFnd80/01132616052D

 28 32  0  0  0  0  0  0  0  0999 V2000
    2.5553    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5553    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7677    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5097    5.6673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1465    5.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    6.8823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9105    8.4019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4641    6.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1677    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062    7.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    3.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5654    1.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    7.8722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    9.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15  9  1  0  0  0  0
  9  7  1  1  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  2  0  0  0  0
 10 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  6  0  0  0
  1 21  1  6  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  5 24  1  1  0  0  0
  6 25  1  1  0  0  0
 25 26  1  0  0  0  0
  7 26  1  1  0  0  0
 12 27  1  6  0  0  0
 13 28  1  6  0  0  0
M  END
>  <Mol_ID> (640)
736

>  <Formula> (640)
C20H28O6

>  <MolWeight> (640)
364.43272

>  <Cat> (640)
S2335

>  <Name> (640)
Oridonin (NSC-250682)

>  <Synonyms> (640)
Isodonol, Rubescenin

>  <Target> (640)
Akt,Bacterial

>  <Form> (640)
free base

>  <CAS> (640)
28957-04-2

>  <URL> (640)
http://selleckchem.com/products/Oridonin(Isodonol).html

$$$$
OROTIC ACID.cdx
csChFnd80/01132616052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (641)
737

>  <Formula> (641)
C5H4N2O4

>  <MolWeight> (641)
156.09626

>  <Cat> (641)
S2336

>  <Name> (641)
Orotic acid (6-Carboxyuracil)

>  <Synonyms> (641)
N/A

>  <Target> (641)
Others

>  <Form> (641)
free base

>  <CAS> (641)
65-86-1

>  <URL> (641)
http://selleckchem.com/products/Orotic-acid(6-Carboxyuracil).html

$$$$
Osthole.cdx
csChFnd80/01132616052D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (642)
738

>  <Formula> (642)
C15H16O3

>  <MolWeight> (642)
244.28574

>  <Cat> (642)
S2337

>  <Name> (642)
Osthole

>  <Synonyms> (642)
Osthol

>  <Target> (642)
Others

>  <Form> (642)
free base

>  <CAS> (642)
484-12-8

>  <URL> (642)
http://selleckchem.com/products/Osthole(Osthol).html

$$$$
Oxymatrine.cdx
csChFnd80/01132616052D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
 11 19  1  1  0  0  0
  5 20  1  6  0  0  0
 10 21  1  6  0  0  0
  6 22  1  6  0  0  0
  4 23  1  0  0  0  0
M  END
>  <Mol_ID> (643)
739

>  <Formula> (643)
C15H24N2O2

>  <MolWeight> (643)
264.36326

>  <Cat> (643)
S2338

>  <Name> (643)
Oxymatrine

>  <Synonyms> (643)
Matrine N-oxide

>  <Target> (643)
Immunology & Inflammation related

>  <Form> (643)
free base

>  <CAS> (643)
16837-52-8

>  <URL> (643)
http://selleckchem.com/products/Oxymatrine(Matrine-N-oxide).html

$$$$
Parthenolide.cdx
csChFnd80/01132616052D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  1  0  0  0
  5 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (644)
741

>  <Formula> (644)
C15H20O3

>  <MolWeight> (644)
248.3175

>  <Cat> (644)
S2341

>  <Name> (644)
(-)-Parthenolide

>  <Synonyms> (644)
N/A

>  <Target> (644)
HDAC,MDM2/MDMX,NF-¦ÊB,p53

>  <Form> (644)
free base

>  <CAS> (644)
20554-84-1

>  <URL> (644)
http://selleckchem.com/products/Parthenolide((-)-Parthenolide).html

$$$$
Phloretin.cdx
csChFnd80/01132616052D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (645)
742

>  <Formula> (645)
C15H14O5

>  <MolWeight> (645)
274.26866

>  <Cat> (645)
S2342

>  <Name> (645)
Phloretin (RJC 02792)

>  <Synonyms> (645)
NSC 407292, Dihydronaringenin

>  <Target> (645)
SGLT

>  <Form> (645)
free base

>  <CAS> (645)
60-82-2

>  <URL> (645)
http://selleckchem.com/products/Phloretin(Dihydronaringenin).html

$$$$
Piperine.cdx
csChFnd80/01132616052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (646)
744

>  <Formula> (646)
C17H19NO3

>  <MolWeight> (646)
285.33766

>  <Cat> (646)
S2344

>  <Name> (646)
Piperine

>  <Synonyms> (646)
1-Piperoylpiperidine

>  <Target> (646)
P450 (e.g. CYP17)

>  <Form> (646)
free base

>  <CAS> (646)
94-62-2

>  <URL> (646)
http://selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

$$$$
Puerarin.cdx
csChFnd80/01132616052D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.6700    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3892    3.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7890    3.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4697    4.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7504    6.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3506    5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2702    4.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    2.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7086    2.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946    3.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535    5.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8646    4.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5058    2.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    4.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    4.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140    2.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9056    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6347    1.2166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    1.2166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7048    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    3.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6347    3.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0999    2.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9518    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    4.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    0.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0492    6.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 20 14  1  6  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 24 27  1  1  0  0  0
 22 28  1  1  0  0  0
 25 29  1  6  0  0  0
 23 30  1  6  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (647)
745

>  <Formula> (647)
C21H20O10

>  <MolWeight> (647)
432.3775

>  <Cat> (647)
S2346

>  <Name> (647)
Puerarin

>  <Synonyms> (647)
Kakonein

>  <Target> (647)
5-HT Receptor

>  <Form> (647)
free base

>  <CAS> (647)
3681-99-0

>  <URL> (647)
http://selleckchem.com/products/Puerarin(Kakonein).html

$$$$
Quercetin dihydrate.cdx
csChFnd80/01132616052D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (648)
746

>  <Formula> (648)
C15H14O9

>  <MolWeight> (648)
338.26626

>  <Cat> (648)
S2347

>  <Name> (648)
Quercetin Dihydrate

>  <Synonyms> (648)
Sophoretin

>  <Target> (648)
PI3K,Sirtuin

>  <Form> (648)
Dihydrate

>  <CAS> (648)
6151-25-3

>  <URL> (648)
http://selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Rutaecarpine.cdx
csChFnd80/01132616052D

 22 26  0  0  0  0  0  0  0  0999 V2000
    5.6805    4.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    2.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    6.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 10  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  5  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 12  1  0  0  0  0
  6 22  2  0  0  0  0
M  END
>  <Mol_ID> (649)
747

>  <Formula> (649)
C18H13N3O

>  <MolWeight> (649)
287.31532

>  <Cat> (649)
S2349

>  <Name> (649)
Rutaecarpine

>  <Synonyms> (649)
Rutecarpine

>  <Target> (649)
COX

>  <Form> (649)
free base

>  <CAS> (649)
84-26-4

>  <URL> (649)
http://selleckchem.com/products/Rutaecarpine(Rutecarpine).html

$$$$
Rutin DAB10.cdx
csChFnd80/01132616052D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2620    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   13.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   11.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   15.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  0  0  0  0
  1 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
  3 34  2  0  0  0  0
  7 35  1  0  0  0  0
  9 36  1  0  0  0  0
 11 25  1  1  0  0  0
 15 37  1  1  0  0  0
 22 38  1  1  0  0  0
 21 39  1  6  0  0  0
 23 40  1  6  0  0  0
 24 41  1  6  0  0  0
 14 42  1  6  0  0  0
 16 43  1  6  0  0  0
M  END
>  <Mol_ID> (650)
748

>  <Formula> (650)
C27H30O16

>  <MolWeight> (650)
610.5175

>  <Cat> (650)
S2350

>  <Name> (650)
Rutin

>  <Synonyms> (650)
Rutoside

>  <Target> (650)
ADC Cytotoxin,Immunology & Inflammation related

>  <Form> (650)
free base

>  <CAS> (650)
153-18-4

>  <URL> (650)
http://selleckchem.com/products/Rutin(Rutoside).html

$$$$
Salicin.cdx
csChFnd80/01132616052D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  1  0  0  0
 17 18  1  0  0  0  0
  2 19  1  6  0  0  0
  3 20  1  1  0  0  0
M  END
>  <Mol_ID> (651)
749

>  <Formula> (651)
C13H18O7

>  <MolWeight> (651)
286.27782

>  <Cat> (651)
S2351

>  <Name> (651)
Salicin

>  <Synonyms> (651)
Salicoside,Salicine

>  <Target> (651)
COX

>  <Form> (651)
free base

>  <CAS> (651)
138-52-3

>  <URL> (651)
http://selleckchem.com/products/Salicin(Salicoside,-Salicine).html

$$$$
Sclareol.cdx
csChFnd80/01132616052D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.3951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6076    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8200    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8200    6.9951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6076    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3324    8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7324    8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    5.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    4.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  2  0  0  0  0
  4 20  1  1  0  0  0
  2 21  1  1  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (652)
750

>  <Formula> (652)
C20H36O2

>  <MolWeight> (652)
308.49864

>  <Cat> (652)
S2354

>  <Name> (652)
Sclareol

>  <Synonyms> (652)
N/A

>  <Target> (652)
Others

>  <Form> (652)
free base

>  <CAS> (652)
515-03-7

>  <URL> (652)
http://selleckchem.com/products/Sclareol.html

$$$$
Dihydromyricetin.cdx
csChFnd80/01132616052D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  1  0  0  0
  9 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (653)
751

>  <Formula> (653)
C15H12O8

>  <MolWeight> (653)
320.25098

>  <Cat> (653)
S2399

>  <Name> (653)
Dihydromyricetin

>  <Synonyms> (653)
Ampeloptin

>  <Target> (653)
GABA Receptor,ROS

>  <Form> (653)
free base

>  <CAS> (653)
27200-12-0

>  <URL> (653)
http://selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

$$$$
Sodium Danshensu.cdx
csChFnd80/01132616052D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0160    2.2244    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (654)
752

>  <Formula> (654)
C9H9NaO5

>  <MolWeight> (654)
220.15453

>  <Cat> (654)
S2401

>  <Name> (654)
Sodium Danshensu

>  <Synonyms> (654)
N/A

>  <Target> (654)
P450 (e.g. CYP17)

>  <Form> (654)
Sodium Salt

>  <CAS> (654)
67920-52-9

>  <URL> (654)
http://selleckchem.com/products/Sodium-Danshensu.html

$$$$
Isoliquiritigenin.cdx
csChFnd80/01132616052D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (655)
753

>  <Formula> (655)
C15H12O4

>  <MolWeight> (655)
256.25338

>  <Cat> (655)
S2404

>  <Name> (655)
Isoliquiritigenin

>  <Synonyms> (655)
N/A

>  <Target> (655)
Aldose Reductase

>  <Form> (655)
free base

>  <CAS> (655)
961-29-5

>  <URL> (655)
http://selleckchem.com/products/Isoliquiritigenin.html

$$$$
Sophocarpine.cdx
csChFnd80/01132616052D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  1  1  0  0  0
 10 20  1  6  0  0  0
  9 21  1  6  0  0  0
  8 22  1  6  0  0  0
M  END
>  <Mol_ID> (656)
754

>  <Formula> (656)
C15H22N2O

>  <MolWeight> (656)
246.34798

>  <Cat> (656)
S2405

>  <Name> (656)
Sophocarpine

>  <Synonyms> (656)
N/A

>  <Target> (656)
Potassium Channel

>  <Form> (656)
free base

>  <CAS> (656)
6483-15-4

>  <URL> (656)
http://selleckchem.com/products/Sophocarpine.html

$$$$
Chrysophanic acid.cdx
csChFnd80/01132616052D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
 10 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (657)
755

>  <Formula> (657)
C15H10O4

>  <MolWeight> (657)
254.2375

>  <Cat> (657)
S2406

>  <Name> (657)
Chrysophanic Acid

>  <Synonyms> (657)
Chrysophanol

>  <Target> (657)
EGFR,mTOR

>  <Form> (657)
free base

>  <CAS> (657)
481-74-3

>  <URL> (657)
http://selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

$$$$
Curcumol.cdx
csChFnd80/01132616052D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2570    4.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    3.2741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3515    2.4012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    2.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    3.9741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    5.2355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3515    5.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    2.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    1.1533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190    3.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    6.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    3.9741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    4.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  1 11  2  0  0  0  0
 10 12  1  1  0  0  0
  5 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 16  1  0  0  0  0
  2 17  1  6  0  0  0
  6 18  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (658)
756

>  <Formula> (658)
C15H24O2

>  <MolWeight> (658)
236.34986

>  <Cat> (658)
S2407

>  <Name> (658)
Curcumol

>  <Synonyms> (658)
N/A

>  <Target> (658)
JAK

>  <Form> (658)
free base

>  <CAS> (658)
4871-97-0

>  <URL> (658)
http://selleckchem.com/products/Curcumol.html

$$$$
Astragaloside A.cdx
csChFnd80/01132616052D

 58 65  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117   10.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4432    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2661    9.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4432   10.9278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    9.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3242    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5324    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743   12.2546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6612    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2058   12.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2058   14.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743   14.5199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0514   13.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6619   11.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4432   15.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3767   16.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0786   16.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0809   17.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0809    9.5755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    5.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    5.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  1  0  0  0
  4  8  1  1  0  0  0
  3  9  1  6  0  0  0
  1 10  1  6  0  0  0
 11  8  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 20 28  1  1  0  0  0
 14 28  1  1  0  0  0
 19 29  1  1  0  0  0
 22 30  1  1  0  0  0
 17 31  1  6  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  1  0  0  0
 34 39  1  1  0  0  0
 37 40  1  6  0  0  0
 35 41  1  6  0  0  0
 39 42  1  0  0  0  0
 21 43  1  6  0  0  0
 27 44  1  0  0  0  0
 26 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 44  1  0  0  0  0
 44 50  1  6  0  0  0
 48 51  1  1  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 27 55  1  6  0  0  0
 13 56  1  6  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
M  END
>  <Mol_ID> (659)
760

>  <Formula> (659)
C41H68O14

>  <MolWeight> (659)
784.97022

>  <Cat> (659)
S2415

>  <Name> (659)
Astragaloside A

>  <Synonyms> (659)
N/A

>  <Target> (659)
Calcium Channel

>  <Form> (659)
free base

>  <CAS> (659)
83207-58-3

>  <URL> (659)
http://selleckchem.com/products/astragaloside-a.html

$$$$
Carbamyl-beta-methylcholine chloride.cdx
csChFnd80/01132616052D

 12 10  0  0  0  0  0  0  0  0999 V2000
    1.2167    2.9122    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4333    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.9146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8582    3.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (660)
761

>  <Formula> (660)
C7H17ClN2O2

>  <MolWeight> (660)
196.67508

>  <Cat> (660)
S2455

>  <Name> (660)
Bethanechol chloride

>  <Synonyms> (660)
Myocholine,Urecholine

>  <Target> (660)
AChR

>  <Form> (660)
quaternary-N Chloride salt

>  <CAS> (660)
590-63-6

>  <URL> (660)
http://selleckchem.com/products/Carbamyl-beta-methylcholine-chloride(Bethanechol-chloride).html

$$$$
Chlorpromazine HCl.cdx
csChFnd80/01132616052D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7452    6.2563    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
>  <Mol_ID> (661)
762

>  <Formula> (661)
C17H20Cl2N2S

>  <MolWeight> (661)
355.3251

>  <Cat> (661)
S2456

>  <Name> (661)
Chlorpromazine HCl

>  <Synonyms> (661)
Sonazine

>  <Target> (661)
Dopamine Receptor,Potassium Channel

>  <Form> (661)
Hydrochloride

>  <CAS> (661)
69-09-0

>  <URL> (661)
http://selleckchem.com/products/Chlorpromazine-hydrochloride(Sonazine).html

$$$$
Clonidine HCl.cdx
csChFnd80/01132616052D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.5191    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    2.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    4.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
M  END
>  <Mol_ID> (662)
763

>  <Formula> (662)
C9H10Cl3N3

>  <MolWeight> (662)
266.5548

>  <Cat> (662)
S2458

>  <Name> (662)
Clonidine HCl

>  <Synonyms> (662)
Kapvay

>  <Target> (662)
Adrenergic Receptor,Autophagy

>  <Form> (662)
Hydrochloride

>  <CAS> (662)
4205-91-8

>  <URL> (662)
http://selleckchem.com/products/Clonidine-hydrochloride(Catapres).html

$$$$
S3942 Cardamonin.cdx
csChFnd80/01132616052D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 13  9  2  3  0  0  0
M  CFW  20 B_NG_STER 3
M  END
>  <Mol_ID> (663)
765

>  <Formula> (663)
C16H14O4

>  <MolWeight> (663)
270.27996

>  <Cat> (663)
S3942

>  <Name> (663)
Cardamonin

>  <Synonyms> (663)
Alpinetin chalcone

>  <Target> (663)
TRP Channel

>  <Form> (663)
free base

>  <CAS> (663)
18956-16-6

>  <URL> (663)
http://selleckchem.com/products/cardamonin.html

$$$$
Domperidone.cdx
csChFnd80/01132616052D

 30 34  0  0  0  0  0  0  0  0999 V2000
    5.2260    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6467    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    2.1944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    3.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    4.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4880    4.2920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7670    3.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7037    4.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6343    5.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5690    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5058    3.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0731    4.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    4.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5975    6.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8704    2.8503    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  4  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
  6 28  2  0  0  0  0
 23 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (664)
766

>  <Formula> (664)
C22H24ClN5O2

>  <MolWeight> (664)
425.91126

>  <Cat> (664)
S2461

>  <Name> (664)
Domperidone

>  <Synonyms> (664)
N/A

>  <Target> (664)
Dopamine Receptor

>  <Form> (664)
free base

>  <CAS> (664)
57808-66-9

>  <URL> (664)
http://selleckchem.com/products/Domperidone(Motilium).html

$$$$
Estriol.cdx
csChFnd80/01132616052D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
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 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (665)
767

>  <Formula> (665)
C18H24O3

>  <MolWeight> (665)
288.38136

>  <Cat> (665)
S2466

>  <Name> (665)
Estriol

>  <Synonyms> (665)
NSC-12169

>  <Target> (665)
Estrogen/progestogen Receptor

>  <Form> (665)
free base

>  <CAS> (665)
50-27-1

>  <URL> (665)
http://selleckchem.com/products/Estriol(Oestriol).html

$$$$
Famciclovir.cdx
csChFnd80/01132616052D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.5253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    7.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207   10.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    8.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    9.9580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1728    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (666)
768

>  <Formula> (666)
C14H19N5O4

>  <MolWeight> (666)
321.33176

>  <Cat> (666)
S2467

>  <Name> (666)
Famciclovir

>  <Synonyms> (666)
BRL-42810

>  <Target> (666)
Antiviral

>  <Form> (666)
free base

>  <CAS> (666)
104227-87-4

>  <URL> (666)
http://selleckchem.com/products/Famciclovir(Famvir).html

$$$$
Fenbendazole.cdx
csChFnd80/01132616052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    0.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.5351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5199    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8224    3.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9151    2.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5199    5.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (667)
769

>  <Formula> (667)
C15H13N3O2S

>  <MolWeight> (667)
299.34762

>  <Cat> (667)
S2468

>  <Name> (667)
Fenbendazole

>  <Synonyms> (667)
Fenbendazol,Phenbendasol

>  <Target> (667)
Parasite

>  <Form> (667)
free base

>  <CAS> (667)
43210-67-9

>  <URL> (667)
http://selleckchem.com/products/Fenbendazole(Panacur).html

$$$$
Gallamine triethiodide.cdx
csChFnd80/01132616052D

 39 36  0  0  0  0  0  0  0  0999 V2000
    8.1209    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1209    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    5.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    6.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    7.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7540    8.2129    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.7540    4.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9622    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1705    4.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3787    3.3250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.9127    4.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4962    4.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    3.3250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.9664    8.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4540    7.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0540    9.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7540   10.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3187    8.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0917    5.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5911    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6787    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0787    4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4310    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9535    1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3264    1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880    4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257    0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503    5.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4924    4.7392    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    8.0924    4.7392    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    8.7924    3.3392    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (668)
770

>  <Formula> (668)
C30H60I3N3O3

>  <MolWeight> (668)
891.52911

>  <Cat> (668)
S2471

>  <Name> (668)
Gallamine Triethiodide

>  <Synonyms> (668)
N/A

>  <Target> (668)
AChR

>  <Form> (668)
tri-quaternary-N iodide salt

>  <CAS> (668)
65-29-2

>  <URL> (668)
http://selleckchem.com/products/Gallamine-triethiodide(Flaxedil).html

$$$$
Hexestrol.cdx
csChFnd80/01132616052D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  8  3  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (669)
771

>  <Formula> (669)
C18H22O2

>  <MolWeight> (669)
270.36608

>  <Cat> (669)
S2473

>  <Name> (669)
Hexestrol

>  <Synonyms> (669)
Bibenzyl

>  <Target> (669)
Estrogen/progestogen Receptor

>  <Form> (669)
free base

>  <CAS> (669)
84-16-2

>  <URL> (669)
http://selleckchem.com/products/Hexestrol(Bibenzyl).html

$$$$
Imatinib.cdx
csChFnd80/01132616052D

 37 41  0  0  0  0  0  0  0  0999 V2000
    4.8371   10.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
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 16 21  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (670)
772

>  <Formula> (670)
C29H31N7O

>  <MolWeight> (670)
493.60274

>  <Cat> (670)
S2475

>  <Name> (670)
Imatinib (STI571)

>  <Synonyms> (670)
STI571,Gleevec, Glivec, CGP057148B

>  <Target> (670)
Autophagy,Bcr-Abl,c-Kit,PDGFR

>  <Form> (670)
free base

>  <CAS> (670)
152459-95-5

>  <URL> (670)
http://selleckchem.com/products/Imatinib(STI571).html

$$$$
Loperamide HCl.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (671)
774

>  <Formula> (671)
C29H34Cl2N2O2

>  <MolWeight> (671)
513.49846

>  <Cat> (671)
S2480

>  <Name> (671)
Loperamide HCl

>  <Synonyms> (671)
ADL 2-1294,R-18553 hydrochloride

>  <Target> (671)
Autophagy,Opioid Receptor

>  <Form> (671)
Hydrochloride

>  <CAS> (671)
34552-83-5

>  <URL> (671)
http://selleckchem.com/products/Loperamide-hydrochloride.html

$$$$
Manidipine.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (672)
775

>  <Formula> (672)
C35H38N4O6

>  <MolWeight> (672)
610.69942

>  <Cat> (672)
S2481

>  <Name> (672)
Manidipine

>  <Synonyms> (672)
CV-4093,(¡À)-Manidipine

>  <Target> (672)
Calcium Channel

>  <Form> (672)
free base

>  <CAS> (672)
89226-50-6

>  <URL> (672)
http://selleckchem.com/products/Manidipine(Manyper).html

$$$$
LY 411575.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (673)
776

>  <Formula> (673)
C26H23F2N3O4

>  <MolWeight> (673)
479.4753264

>  <Cat> (673)
S2714

>  <Name> (673)
LY411575

>  <Synonyms> (673)
N/A

>  <Target> (673)
Apoptosis related,Notch,Secretase

>  <Form> (673)
free base

>  <CAS> (673)
209984-57-6

>  <URL> (673)
http://selleckchem.com/products/ly-411575.html

$$$$
PCI-32765.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (674)
777

>  <Formula> (674)
C25H24N6O2

>  <MolWeight> (674)
440.49706

>  <Cat> (674)
S2680

>  <Name> (674)
Ibrutinib (PCI-32765)

>  <Synonyms> (674)
PCI-32765,Imbruvica

>  <Target> (674)
BTK,Target Protein Ligand

>  <Form> (674)
free base

>  <CAS> (674)
936563-96-1

>  <URL> (674)
http://selleckchem.com/products/pci-32765.html

$$$$
TAK-901.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (675)
778

>  <Formula> (675)
C28H32N4O3S

>  <MolWeight> (675)
504.64368

>  <Cat> (675)
S2718

>  <Name> (675)
TAK-901

>  <Synonyms> (675)
N/A

>  <Target> (675)
Aurora Kinase

>  <Form> (675)
free base

>  <CAS> (675)
934541-31-8

>  <URL> (675)
http://selleckchem.com/products/tak-901.html

$$$$
TG1012009.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (676)
779

>  <Formula> (676)
C26H35N7O2S

>  <MolWeight> (676)
509.6668

>  <Cat> (676)
S2692

>  <Name> (676)
TG101209

>  <Synonyms> (676)
N/A

>  <Target> (676)
c-RET,FLT3,JAK

>  <Form> (676)
free base

>  <CAS> (676)
936091-14-4

>  <URL> (676)
http://selleckchem.com/products/tg101209.html

$$$$
WAY362450.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (677)
780

>  <Formula> (677)
C25H24F2N2O3

>  <MolWeight> (677)
438.4664664

>  <Cat> (677)
S2694

>  <Name> (677)
Turofexorate Isopropyl (XL335)

>  <Synonyms> (677)
Fxr 450

>  <Target> (677)
FXR

>  <Form> (677)
free base

>  <CAS> (677)
629664-81-9

>  <URL> (677)
http://selleckchem.com/products/way-362450.html

$$$$
AMG900.cdx
csChFnd80/01132616052D

 37 42  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6703    2.8052    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.0397    2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7397    3.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8029    4.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1272    3.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 21  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 23  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 31  2  0  0  0  0
  9 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (678)
781

>  <Formula> (678)
C28H21N7OS

>  <MolWeight> (678)
503.57764

>  <Cat> (678)
S2719

>  <Name> (678)
AMG-900

>  <Synonyms> (678)
N/A

>  <Target> (678)
Aurora Kinase

>  <Form> (678)
free base

>  <CAS> (678)
945595-80-2

>  <URL> (678)
http://selleckchem.com/products/amg-900.html

$$$$
Milrinone.cdx
csChFnd80/01132616052D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  3  0  0  0  0
M  END
>  <Mol_ID> (679)
783

>  <Formula> (679)
C12H9N3O

>  <MolWeight> (679)
211.21936

>  <Cat> (679)
S2484

>  <Name> (679)
Milrinone

>  <Synonyms> (679)
Win 47203,Primacor

>  <Target> (679)
PDE

>  <Form> (679)
free base

>  <CAS> (679)
78415-72-2

>  <URL> (679)
http://selleckchem.com/products/Milrinone(Primacor).html

$$$$

csChFnd80/01132616052D

 34 34  0  0  0  0  0  0  0  0999 V2000
    2.8002   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -3.5003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -9.1100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -9.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8586   -4.1267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4538   -4.1267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  2  0  0  0  0
 14 19  1  0  0  0  0
 11 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (680)
784

>  <Formula> (680)
C22H30Cl2N4O6

>  <MolWeight> (680)
517.4028

>  <Cat> (680)
S2485

>  <Name> (680)
Mitoxantrone (NSC-301739)?2HCl

>  <Synonyms> (680)
NSC-301739 2HCl

>  <Target> (680)
Apoptosis related,COVID-19,PKC,Topoisomerase

>  <Form> (680)
Dihydrochloride

>  <CAS> (680)
70476-82-3

>  <URL> (680)
http://selleckchem.com/products/Mitoxantrone-Hydrochloride.html

$$$$
Moroxydine HCl.cdx
csChFnd80/01132616052D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8014    1.3417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (681)
785

>  <Formula> (681)
C6H14ClN5O

>  <MolWeight> (681)
207.66126

>  <Cat> (681)
S2486

>  <Name> (681)
Moroxydine HCl

>  <Synonyms> (681)
ABOB hydrochloride

>  <Target> (681)
Antiviral

>  <Form> (681)
Hydrochloride

>  <CAS> (681)
3160-91-6

>  <URL> (681)
http://selleckchem.com/products/Moroxydine-hydrochloride.html

$$$$
Mycophenolic acid.cdx
csChFnd80/01132616052D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0495    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
  7 14  2  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (682)
786

>  <Formula> (682)
C17H20O6

>  <MolWeight> (682)
320.3371

>  <Cat> (682)
S2487

>  <Name> (682)
Mycophenolic acid

>  <Synonyms> (682)
Mycophenolate, RS-61443

>  <Target> (682)
Antineoplastic and Immunosuppressive Antibiotics,Dehydrogenase,Selection Antibiotics for Transfected Cell

>  <Form> (682)
free base

>  <CAS> (682)
24280-93-1

>  <URL> (682)
http://selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

$$$$
nateglinide.cdx
csChFnd80/01132616052D

 23 24  0  0  0  0  0  0  0  0999 V2000
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  1  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
M  END
>  <Mol_ID> (683)
787

>  <Formula> (683)
C19H27NO3

>  <MolWeight> (683)
317.42258

>  <Cat> (683)
S2489

>  <Name> (683)
Nateglinide

>  <Synonyms> (683)
Starlix,A-4166,SDZ DJN 608

>  <Target> (683)
Potassium Channel

>  <Form> (683)
free base

>  <CAS> (683)
105816-04-4

>  <URL> (683)
http://selleckchem.com/products/Nateglinide(Starlix).html

$$$$
Novobiocin sodium.cdx
csChFnd80/01132616052D

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    9.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1781    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5988    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0166    8.0306    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
  1 28  1  1  0  0  0
  3 29  1  6  0  0  0
  2 30  1  6  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
 10 37  1  0  0  0  0
 15 38  2  0  0  0  0
 26 39  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (684)
789

>  <Formula> (684)
C31H35N2NaO11

>  <MolWeight> (684)
634.60617

>  <Cat> (684)
S2492

>  <Name> (684)
Novobiocin Sodium (NSC 2382)

>  <Synonyms> (684)
Albamycin,Cathomycin,NSC 2382

>  <Target> (684)
Antineoplastic and Immunosuppressive Antibiotics,Topoisomerase

>  <Form> (684)
Sodium Salt

>  <CAS> (684)
1476-53-5

>  <URL> (684)
http://selleckchem.com/products/Novobiocin-sodium(Albamycin).html

$$$$
Olanzapine.cdx
csChFnd80/01132616052D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.9370    0.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    0.2342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4544    1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042    2.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8146    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    4.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384    4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    6.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572    7.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    7.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4536    5.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (685)
790

>  <Formula> (685)
C17H20N4S

>  <MolWeight> (685)
312.4325

>  <Cat> (685)
S2493

>  <Name> (685)
Olanzapine

>  <Synonyms> (685)
LY170053,Zyprexa, Zalasta, Zolafren, Olzapin, Oferta, Zypadhera

>  <Target> (685)
5-HT Receptor,Dopamine Receptor

>  <Form> (685)
free base

>  <CAS> (685)
132539-06-1

>  <URL> (685)
http://selleckchem.com/products/Olanzapine(Zyprexa).html

$$$$
Olopatadine HCl.cdx
csChFnd80/01132616052D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.9370    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    6.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    7.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    8.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    8.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    7.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    6.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    5.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5616    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5851    4.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9183    5.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9410    4.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2287    6.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7551    0.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (686)
791

>  <Formula> (686)
C21H24ClNO3

>  <MolWeight> (686)
373.87316

>  <Cat> (686)
S2494

>  <Name> (686)
Olopatadine HCl

>  <Synonyms> (686)
ALO4943A,KW4679

>  <Target> (686)
Histamine Receptor

>  <Form> (686)
Hydrochloride

>  <CAS> (686)
140462-76-6

>  <URL> (686)
http://selleckchem.com/products/Olopatadine-hydrochloride(Opatanol).html

$$$$
Ozagrel.cdx
csChFnd80/01132616052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.6322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (687)
792

>  <Formula> (687)
C13H12N2O2

>  <MolWeight> (687)
228.24658

>  <Cat> (687)
S2496

>  <Name> (687)
Ozagrel

>  <Synonyms> (687)
OKY-046

>  <Target> (687)
P450 (e.g. CYP17),Prostaglandin Receptor

>  <Form> (687)
free base

>  <CAS> (687)
82571-53-7

>  <URL> (687)
http://selleckchem.com/products/Ozagrel.html

$$$$
Pancuronium bromide.cdx
csChFnd80/01132616052D

 47 50  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    4.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0268    6.7278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4579    8.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2166    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5243    9.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9555   10.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1597    8.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9448    4.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3448    4.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0448    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3448    6.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5448    4.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7224    5.2092    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    7.3224    5.2092    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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 10  5  1  0  0  0  0
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  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
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 17 22  1  1  0  0  0
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  2 24  1  6  0  0  0
  4 25  1  6  0  0  0
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 18 28  1  0  0  0  0
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 32 18  1  0  0  0  0
 18 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 22 37  1  0  0  0  0
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 37 39  2  0  0  0  0
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 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 23  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
>  <Mol_ID> (688)
793

>  <Formula> (688)
C35H60Br2N2O4

>  <MolWeight> (688)
732.6699

>  <Cat> (688)
S2497

>  <Name> (688)
Pancuronium dibromide

>  <Synonyms> (688)
Pavulon

>  <Target> (688)
AChR

>  <Form> (688)
di-quaternary-N bromide salt

>  <CAS> (688)
15500-66-0

>  <URL> (688)
http://selleckchem.com/products/Pancuronium-bromide(Pavulon).html

$$$$
GSK2126458.cdx
csChFnd80/01132616052D

 36 40  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 12  1  0  0  0  0
  4 35  1  0  0  0  0
  2 36  1  0  0  0  0
M  END
>  <Mol_ID> (689)
794

>  <Formula> (689)
C25H17F2N5O3S

>  <MolWeight> (689)
505.4959864

>  <Cat> (689)
S2658

>  <Name> (689)
Omipalisib (GSK2126458)

>  <Synonyms> (689)
GSK458

>  <Target> (689)
Autophagy,mTOR,PI3K

>  <Form> (689)
free base

>  <CAS> (689)
1086062-66-9

>  <URL> (689)
http://selleckchem.com/products/gsk2126458.html

$$$$
Quinine hydrochloride dihydrate.cdx
csChFnd80/01132616052D

 29 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1185    6.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
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  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
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 10 13  1  0  0  0  0
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 15 16  1  0  0  0  0
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M  END
>  <Mol_ID> (690)
795

>  <Formula> (690)
C20H29ClN2O4

>  <MolWeight> (690)
396.90826

>  <Cat> (690)
S2502

>  <Name> (690)
Quinine HCl Dihydrate

>  <Synonyms> (690)
N/A

>  <Target> (690)
Potassium Channel

>  <Form> (690)
Hydrochloride dihydrate

>  <CAS> (690)
6119-47-7

>  <URL> (690)
http://selleckchem.com/products/Quinine-hydrochloride-dihydrate.html

$$$$
Racecadotril.cdx
csChFnd80/01132616052D

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.2927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (691)
796

>  <Formula> (691)
C21H23NO4S

>  <MolWeight> (691)
385.47662

>  <Cat> (691)
S2503

>  <Name> (691)
Racecadotril

>  <Synonyms> (691)
Acetorphan

>  <Target> (691)
Opioid Receptor

>  <Form> (691)
free base

>  <CAS> (691)
81110-73-8

>  <URL> (691)
http://selleckchem.com/products/Racecadotril(Acetorphan).html

$$$$
Ribavirin.cdx
csChFnd80/01132616052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.6550    3.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8917    1.3647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1707    1.9341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0244    3.3264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5675    2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    4.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306    3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    5.1813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    6.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    5.6523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4838    7.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8107    8.0175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471    8.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  1  0  0  0
  5  7  1  1  0  0  0
  4  8  1  6  0  0  0
  3  9  1  6  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  6 17  1  0  0  0  0
M  END
>  <Mol_ID> (692)
797

>  <Formula> (692)
C8H12N4O5

>  <MolWeight> (692)
244.20468

>  <Cat> (692)
S2504

>  <Name> (692)
Ribavirin (ICN-1229)

>  <Synonyms> (692)
NSC-163039, RTCA, Tribavirin

>  <Target> (692)
Antiviral

>  <Form> (692)
free base

>  <CAS> (692)
36791-04-5

>  <URL> (692)
http://selleckchem.com/products/Ribavirin(Copegus).html

$$$$
Rosiglitazone maleate.cdx
csChFnd80/01132616052D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    8.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    8.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    8.0933    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.4537    6.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8231    6.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5231    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5863    8.6628    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9106    7.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169    5.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5951    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (693)
798

>  <Formula> (693)
C22H23N3O7S

>  <MolWeight> (693)
473.49892

>  <Cat> (693)
S2505

>  <Name> (693)
Rosiglitazone (BRL-49653) maleate

>  <Synonyms> (693)
BRL-49653C

>  <Target> (693)
Autophagy,Ferroptosis,PPAR,TRP Channel

>  <Form> (693)
Maleate

>  <CAS> (693)
155141-29-0

>  <URL> (693)
http://selleckchem.com/products/Rosiglitazone-maleate.html

$$$$
Scopolamine hydrobromide.cdx
csChFnd80/01132616052D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0387    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0387    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8305    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6676    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6676    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    5.4492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7970    4.9375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3953    6.2032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6783    6.7619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0998    8.2131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638    6.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    4.9957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6683    7.7519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    7.4157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    3.7251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    9.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    4.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5340    6.9076    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20  1  1  6  0  0  0
 16 21  1  6  0  0  0
 15 22  1  6  0  0  0
 14 23  1  6  0  0  0
 15 24  1  0  0  0  0
 24 14  1  0  0  0  0
 17 25  1  0  0  0  0
 13 26  1  1  0  0  0
M  END
>  <Mol_ID> (694)
799

>  <Formula> (694)
C17H22BrNO4

>  <MolWeight> (694)
384.26488

>  <Cat> (694)
S2508

>  <Name> (694)
Scopolamine (LSM-4015) HBr

>  <Synonyms> (694)
LSM-4015,NSC 61806,(-)-Scopolamine hydrobromide, Hyoscine hydrobromide, Scopine hydrobromide

>  <Target> (694)
AChR

>  <Form> (694)
Hydrobromide

>  <CAS> (694)
114-49-8

>  <URL> (694)
http://selleckchem.com/products/Scopolamine-hydrobromide.html

$$$$
Sotalol HCl.cdx
csChFnd80/01132616052D

 19 18  0  0  0  0  0  0  0  0999 V2000
    5.5878    3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6878    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3878    3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6878    5.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    5.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7878    3.9958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    2.7834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1878    1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754    2.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    3.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.9958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4951    2.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    5.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (695)
800

>  <Formula> (695)
C12H21ClN2O3S

>  <MolWeight> (695)
308.82474

>  <Cat> (695)
S2509

>  <Name> (695)
Sotalol HCl

>  <Synonyms> (695)
MJ-1999

>  <Target> (695)
Adrenergic Receptor

>  <Form> (695)
Hydrochloride

>  <CAS> (695)
959-24-0

>  <URL> (695)
http://selleckchem.com/products/Sotalol-hydrochloride(Betapace).html

$$$$
Sulfadoxine.cdx
csChFnd80/01132616052D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    4.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    1.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (696)
802

>  <Formula> (696)
C12H14N4O4S

>  <MolWeight> (696)
310.32896

>  <Cat> (696)
S2511

>  <Name> (696)
Sulfadoxine

>  <Synonyms> (696)
Sulphadoxine

>  <Target> (696)
Anti-infection

>  <Form> (696)
free base

>  <CAS> (696)
2447-57-6

>  <URL> (696)
http://selleckchem.com/products/Sulfadoxine(Sulphadoxine).html

$$$$
Vardenafil hydrochloride trihydrate.cdx
csChFnd80/01132616052D

 38 37  0  0  0  0  0  0  0  0999 V2000
    4.8518    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    2.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    4.8417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    5.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    5.5392    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973    4.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098    2.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1222    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1222    4.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098    5.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849    6.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1849    6.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    5.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    2.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    4.8368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7553    5.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5429    7.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5429    9.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9097    6.2368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0868    7.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5179    3.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5179    8.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8826    3.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3137    2.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4338    3.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0338    3.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7338    2.5361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  2  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 18  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 24  2  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (697)
804

>  <Formula> (697)
C23H39ClN6O7S

>  <MolWeight> (697)
579.10976

>  <Cat> (697)
S2515

>  <Name> (697)
Vardenafil HCl Trihydrate

>  <Synonyms> (697)
BAY38-9456

>  <Target> (697)
PDE

>  <Form> (697)
Hydrochloride trihydrate

>  <CAS> (697)
330808-88-3

>  <URL> (697)
http://selleckchem.com/products/Vardenafil(Vivanza).html

$$$$
Maprotiline hydrochloride.cdx
csChFnd80/01132616052D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624    1.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5098    2.5083    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  7  1  0  0  0  0
M  END
>  <Mol_ID> (698)
805

>  <Formula> (698)
C20H24ClN

>  <MolWeight> (698)
313.86426

>  <Cat> (698)
S2517

>  <Name> (698)
Maprotiline HCl

>  <Synonyms> (698)
N/A

>  <Target> (698)
Adrenergic Receptor

>  <Form> (698)
Hydrochloride

>  <CAS> (698)
10347-81-6

>  <URL> (698)
http://selleckchem.com/products/Maprotiline-hydrochloride.html

$$$$
Naphazoline hydrochloride.cdx
csChFnd80/01132616052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  9 10  2  0  0  0  0
 10  1  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
>  <Mol_ID> (699)
806

>  <Formula> (699)
C14H15ClN2

>  <MolWeight> (699)
246.7353

>  <Cat> (699)
S2519

>  <Name> (699)
Naphazoline HCl

>  <Synonyms> (699)
N/A

>  <Target> (699)
Adrenergic Receptor

>  <Form> (699)
Hydrochloride

>  <CAS> (699)
550-99-2

>  <URL> (699)
http://selleckchem.com/products/Naphazoline-hydrochloride-Naphcon.html

$$$$
Ciclopirox.cdx
csChFnd80/01132616052D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  2  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <Mol_ID> (700)
810

>  <Formula> (700)
C12H17NO2

>  <MolWeight> (700)
207.26888

>  <Cat> (700)
S2528

>  <Name> (700)
Ciclopirox

>  <Synonyms> (700)
HOE 296b, Penlac

>  <Target> (700)
ATPase,Fungal

>  <Form> (700)
Free Base

>  <CAS> (700)
29342-05-0

>  <URL> (700)
http://selleckchem.com/products/Ciclopirox-Penlac.html

$$$$
Dopamine hydrochloride.cdx
csChFnd80/01132616052D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.8622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (701)
811

>  <Formula> (701)
C8H12ClNO2

>  <MolWeight> (701)
189.63938

>  <Cat> (701)
S2529

>  <Name> (701)
Dopamine HCl

>  <Synonyms> (701)
ASL279, NSC 173182

>  <Target> (701)
Dopamine Receptor

>  <Form> (701)
Hydrochloride

>  <CAS> (701)
62-31-7

>  <URL> (701)
http://selleckchem.com/products/Dopamine-hydrochloride-Inotropin.html

$$$$
L-Ascorbyl 6-palmitate.cdx
csChFnd80/01132616052D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.4680    0.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    1.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1705    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    4.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    4.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    1.3923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1528    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3652    1.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5776    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7901    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0025    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2149    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4274    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6398    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8522    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0647    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2771    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4895    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7020    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9144    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1268    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3393    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5517    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7641    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5776    3.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9682    0.4679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  2  0  0  0  0
  9 29  1  6  0  0  0
  2 30  1  6  0  0  0
M  END
>  <Mol_ID> (702)
813

>  <Formula> (702)
C22H38O7

>  <MolWeight> (702)
414.53292

>  <Cat> (702)
S2532

>  <Name> (702)
L-Ascorbyl 6-palmitate

>  <Synonyms> (702)
N/A

>  <Form> (702)
free base

>  <CAS> (702)
137-66-6

>  <URL> (702)
http://selleckchem.com/products/L-Ascorbyl-6-palmitate.html

$$$$
Ritodrine hydrochloride.cdx
csChFnd80/01132616052D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790    4.1499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872    0.7477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4784    2.6542    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  1  0  0  0
  9 21  1  1  0  0  0
  8 22  1  6  0  0  0
  9 23  1  6  0  0  0
M  END
>  <Mol_ID> (703)
814

>  <Formula> (703)
C17H22ClNO3

>  <MolWeight> (703)
323.81448

>  <Cat> (703)
S2533

>  <Name> (703)
Ritodrine HCl

>  <Synonyms> (703)
NSC 291565,DU 21220, Ritodrine

>  <Target> (703)
Adrenergic Receptor

>  <Form> (703)
Hydrochloride

>  <CAS> (703)
23239-51-2

>  <URL> (703)
http://selleckchem.com/products/Ritodrine-hydrochloride-Yutopar.html

$$$$
Econazole nitrate.cdx
csChFnd80/01132616052D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    4.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    5.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7489    3.6750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.4465    4.8832    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.4465    2.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3537    3.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (704)
816

>  <Formula> (704)
C18H16Cl3N3O4

>  <MolWeight> (704)
444.69634

>  <Cat> (704)
S2535

>  <Name> (704)
Econazole nitrate

>  <Synonyms> (704)
NSC 243115,Spectazole

>  <Target> (704)
Calcium Channel,Fungal

>  <Form> (704)
Nitrate

>  <CAS> (704)
24169-02-6

>  <URL> (704)
http://selleckchem.com/products/Econazole-nitrate-Spectazole.html

$$$$
Miconazole.cdx
csChFnd80/01132616052D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6208    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9902    3.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    5.1169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7534    6.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 12  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 14  1  0  0  0  0
 15 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
>  <Mol_ID> (705)
817

>  <Formula> (705)
C18H14Cl4N2O

>  <MolWeight> (705)
416.12856

>  <Cat> (705)
S2536

>  <Name> (705)
Miconazole

>  <Synonyms> (705)
Monistat,R18134

>  <Target> (705)
Fungal

>  <Form> (705)
Free Base

>  <CAS> (705)
22916-47-8

>  <URL> (705)
http://selleckchem.com/products/Miconazole-Monistat.html

$$$$
Secnidazole.cdx
csChFnd80/01132616052D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4680    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705    5.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656    5.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    3.8980    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9765    4.8348    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2272    2.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0432    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (706)
818

>  <Formula> (706)
C7H11N3O3

>  <MolWeight> (706)
185.18054

>  <Cat> (706)
S2537

>  <Name> (706)
Secnidazole

>  <Synonyms> (706)
PM 185184, RP 14539

>  <Target> (706)
Anti-infection

>  <Form> (706)
free base

>  <CAS> (706)
3366-95-8

>  <URL> (706)
http://selleckchem.com/products/Secnidazole-Flagentyl.html

$$$$
untitled.cdx
csChFnd80/01132616052D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.2951    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.8801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2132    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5447    1.7595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2132    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7821    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6733    3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9479    3.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0436    3.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7412    4.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7412    2.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1335    4.7666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4246    6.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2122    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1718    5.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6991    6.7035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  8 13  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 15 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 23  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (707)
819

>  <Formula> (707)
C19H18ClN3O5S

>  <MolWeight> (707)
435.88132

>  <Cat> (707)
S3002

>  <Name> (707)
Rivaroxaban (BAY 59-7939)

>  <Synonyms> (707)
BAY 59-7939

>  <Target> (707)
Factor Xa

>  <Form> (707)
free base

>  <CAS> (707)
366789-02-8

>  <URL> (707)
http://selleckchem.com/products/Rivaroxaban.html

$$$$
fty720.cdx
csChFnd80/01132616052D

 23 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8712    3.0198    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (708)
820

>  <Formula> (708)
C19H34ClNO2

>  <MolWeight> (708)
343.93176

>  <Cat> (708)
S5002

>  <Name> (708)
Fingolimod (FTY720) HCl

>  <Synonyms> (708)
Fingolimod Hydrochloride,FTY720

>  <Target> (708)
S1P Receptor

>  <Form> (708)
Hydrochloride

>  <CAS> (708)
162359-56-0

>  <URL> (708)
http://selleckchem.com/products/FTY720.html

$$$$
CP-690550 citrate.cdx
csChFnd80/01132616052D

 36 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    3.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    0.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1486    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    1.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1486    3.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  6  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  3  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
>  <Mol_ID> (709)
822

>  <Formula> (709)
C22H28N6O8

>  <MolWeight> (709)
504.49312

>  <Cat> (709)
S5001

>  <Name> (709)
Tofacitinib (CP-690550) Citrate

>  <Synonyms> (709)
Tasocitinib Citrate,CP-690550

>  <Target> (709)
Anti-infection,JAK

>  <Form> (709)
Citrate

>  <CAS> (709)
540737-29-9

>  <URL> (709)
http://selleckchem.com/products/CP-690550.html

$$$$
Toremifene Citrate.cdx
csChFnd80/01132616052D

 42 43  0  0  0  0  0  0  0  0999 V2000
    6.0622    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    5.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    8.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.9585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079   10.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   10.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204   10.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204   12.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328   12.9683    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   10.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   12.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   12.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   12.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   10.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4496    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6662    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8787    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0911    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3035    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5160    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7284    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6662    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0911    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3035    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8787    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0911    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5160    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  7 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 25  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 37  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 33 41  1  0  0  0  0
 35 42  1  0  0  0  0
M  END
>  <Mol_ID> (710)
823

>  <Formula> (710)
C32H36ClNO8

>  <MolWeight> (710)
598.08314

>  <Cat> (710)
S1776

>  <Name> (710)
Toremifene Citrate (NK 622)

>  <Synonyms> (710)
NSC 613680,NK 622 Citrate

>  <Target> (710)
Estrogen/progestogen Receptor

>  <Form> (710)
Citrate

>  <CAS> (710)
89778-27-8

>  <URL> (710)
http://selleckchem.com/products/Toremifene-Citrate(Fareston).html

$$$$
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>  <Mol_ID> (711)
824

>  <Formula> (711)
C22H18FN7O

>  <MolWeight> (711)
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>  <Cat> (711)
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>  <Name> (711)
Idelalisib

>  <Synonyms> (711)
CAL-101, GS-1101

>  <Target> (711)
Autophagy,PI3K

>  <Form> (711)
free base

>  <CAS> (711)
870281-82-6

>  <URL> (711)
http://selleckchem.com/products/CAL-101.html

$$$$
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>  <Mol_ID> (712)
825

>  <Formula> (712)
C34H50N8O3

>  <MolWeight> (712)
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>  <Cat> (712)
S2235

>  <Name> (712)
Volasertib (BI 6727)

>  <Synonyms> (712)
N/A

>  <Target> (712)
Apoptosis related,PLK

>  <Form> (712)
free base

>  <CAS> (712)
755038-65-4

>  <URL> (712)
http://selleckchem.com/products/BI6727-Volasertib.html

$$$$
PIK-294.cdx
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>  <Mol_ID> (713)
826

>  <Formula> (713)
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>  <MolWeight> (713)
489.52792

>  <Cat> (713)
S2227

>  <Name> (713)
PIK-294

>  <Synonyms> (713)
N/A

>  <Target> (713)
PI3K

>  <Form> (713)
free base

>  <CAS> (713)
900185-02-6

>  <URL> (713)
http://selleckchem.com/products/PIK-294.html

$$$$
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 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (714)
827

>  <Formula> (714)
C14H22N4O4S

>  <MolWeight> (714)
342.41388

>  <Cat> (714)
S2225

>  <Name> (714)
TAME

>  <Synonyms> (714)
N/A

>  <Target> (714)
APC,E3 Ligase

>  <Form> (714)
free base

>  <CAS> (714)
901-47-3

>  <URL> (714)
http://selleckchem.com/products/TAME.html

$$$$
Telatinib (BAY 57-9352).cdx
csChFnd80/01132616052D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.9073    4.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
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  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
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 22  4  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (715)
828

>  <Formula> (715)
C20H16ClN5O3

>  <MolWeight> (715)
409.82574

>  <Cat> (715)
S2231

>  <Name> (715)
Telatinib

>  <Synonyms> (715)
BAY 57-9352

>  <Target> (715)
c-Kit,PDGFR,VEGFR

>  <Form> (715)
free base

>  <CAS> (715)
332012-40-5

>  <URL> (715)
http://selleckchem.com/products/Telatinib-BAY-57-9352.html

$$$$
Neohesperidin.cdx
csChFnd80/01132616052D

 43 47  0  0  0  0  0  0  0  0999 V2000
    8.6143    3.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0  0  0  0
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M  END
>  <Mol_ID> (716)
829

>  <Formula> (716)
C28H34O15

>  <MolWeight> (716)
610.56056

>  <Cat> (716)
S2332

>  <Name> (716)
Neohesperidin

>  <Synonyms> (716)
NSC 31048

>  <Target> (716)
ROS

>  <Form> (716)
free base

>  <CAS> (716)
13241-33-3

>  <URL> (716)
http://selleckchem.com/products/Neohesperidin.html

$$$$
Clomipramine hydrochloride.cdx
csChFnd80/01132616052D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.6481    4.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  4  1  0  0  0  0
  7 13  1  0  0  0  0
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 16  8  1  0  0  0  0
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  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (717)
830

>  <Formula> (717)
C19H24Cl2N2

>  <MolWeight> (717)
351.31326

>  <Cat> (717)
S2541

>  <Name> (717)
Clomipramine HCl

>  <Synonyms> (717)
Anafranil

>  <Target> (717)
Serotonin Transporter

>  <Form> (717)
Hydrochloride

>  <CAS> (717)
17321-77-6

>  <URL> (717)
http://selleckchem.com/products/Clomipramine-hydrochloride-Anafranil.html

$$$$
Ceftiofur hydrochloride.cdx
csChFnd80/01132616052D

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    0.0000    3.6455    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (718)
831

>  <Formula> (718)
C19H18ClN5O7S3

>  <MolWeight> (718)
560.02352

>  <Cat> (718)
S2543

>  <Name> (718)
Ceftiofur HCl

>  <Synonyms> (718)
U-67279A,Excenel hydrochloride

>  <Target> (718)
Antibiotics,Bacterial

>  <Form> (718)
Hydrochloride

>  <CAS> (718)
103980-44-5

>  <URL> (718)
http://selleckchem.com/products/Ceftiofur-hydrochloride.html

$$$$
Phenformin hydrochloride.cdx
csChFnd80/01132616052D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (719)
832

>  <Formula> (719)
C10H16ClN5

>  <MolWeight> (719)
241.72054

>  <Cat> (719)
S2542

>  <Name> (719)
Phenformin (NSC-756501) HCl

>  <Synonyms> (719)
Phenethylbiguanide HCl

>  <Target> (719)
AMPK

>  <Form> (719)
Hydrochloride

>  <CAS> (719)
834-28-6

>  <URL> (719)
http://selleckchem.com/products/Phenformin-hydrochloride.html

$$$$
erythromycin.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (720)
833

>  <Formula> (720)
C37H67NO13

>  <MolWeight> (720)
733.92678

>  <Cat> (720)
s1635

>  <Name> (720)
Erythromycin

>  <Synonyms> (720)
E-Mycin

>  <Target> (720)
Antibiotics,Antibiotics for Mammalian Cell Culture

>  <Form> (720)
Free Base

>  <CAS> (720)
114-07-8

>  <URL> (720)
http://selleckchem.com/products/Erythromycin(E-Mycin).html

$$$$
AZD5438.cdx
csChFnd80/01132616052D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (721)
834

>  <Formula> (721)
C18H21N5O2S

>  <MolWeight> (721)
371.45664

>  <Cat> (721)
S2621

>  <Name> (721)
AZD5438

>  <Synonyms> (721)
N/A

>  <Target> (721)
CDK

>  <Form> (721)
free base

>  <CAS> (721)
602306-29-6

>  <URL> (721)
http://selleckchem.com/products/AZD5438.html

$$$$
CK-1827452.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (722)
835

>  <Formula> (722)
C20H24FN5O3

>  <MolWeight> (722)
401.4346632

>  <Cat> (722)
S2623

>  <Name> (722)
Omecamtiv mecarbil (CK-1827452)

>  <Synonyms> (722)
N/A

>  <Target> (722)
ATPase

>  <Form> (722)
free base

>  <CAS> (722)
873697-71-3

>  <URL> (722)
http://selleckchem.com/products/Omecamtiv-mecarbil-CK-1827452.html

$$$$
MG132.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (723)
836

>  <Formula> (723)
C26H41N3O5

>  <MolWeight> (723)
475.62084

>  <Cat> (723)
S2619

>  <Name> (723)
MG132

>  <Synonyms> (723)
(S,R,S)-(-)-MG-132, Z-Leu-D-Leu-Leu-al

>  <Target> (723)
Proteasome

>  <Form> (723)
free base

>  <CAS> (723)
1211877-36-9

>  <URL> (723)
http://selleckchem.com/products/MG132.html

$$$$
OSI-027.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (724)
837

>  <Formula> (724)
C21H22N6O3

>  <MolWeight> (724)
406.43778

>  <Cat> (724)
S2624

>  <Name> (724)
OSI-027

>  <Synonyms> (724)
ASP4786, CERC 006, AEVI-006

>  <Target> (724)
Autophagy,mTOR

>  <Form> (724)
free base

>  <CAS> (724)
936890-98-1

>  <URL> (724)
http://selleckchem.com/products/OSI027.html

$$$$
PP121.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (725)
838

>  <Formula> (725)
C17H17N7

>  <MolWeight> (725)
319.36378

>  <Cat> (725)
S2622

>  <Name> (725)
PP121

>  <Synonyms> (725)
N/A

>  <Target> (725)
Bcr-Abl,DNA-PK,mTOR,PDGFR,Src,VEGFR

>  <Form> (725)
free base

>  <CAS> (725)
1092788-83-4

>  <URL> (725)
http://selleckchem.com/products/PP121.html

$$$$
Trospium chloride.cdx
csChFnd80/01132616052D

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 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 16 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 16  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32  6  1  0  0  0  0
M  END
>  <Mol_ID> (726)
839

>  <Formula> (726)
C25H30ClNO3

>  <MolWeight> (726)
427.9636

>  <Cat> (726)
S2549

>  <Name> (726)
Trospium chloride

>  <Synonyms> (726)
N/A

>  <Target> (726)
AChR

>  <Form> (726)
quaternary-N chloride salt

>  <CAS> (726)
10405-02-4

>  <URL> (726)
http://selleckchem.com/products/Trospium-chloride-Sanctura.html

$$$$
WP1130.cdx
csChFnd80/01132616052D

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4965    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    3.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4810    2.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    4.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6914    3.4965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9018    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6914    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9018    5.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1122    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9018    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1143    0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3267    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3267    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1143    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 15 13  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 16  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (727)
840

>  <Formula> (727)
C19H18BrN3O

>  <MolWeight> (727)
384.26972

>  <Cat> (727)
S2243

>  <Name> (727)
Degrasyn (WP1130)

>  <Synonyms> (727)
N/A

>  <Target> (727)
Apoptosis related,Autophagy,Bcr-Abl,DUB

>  <Form> (727)
free base

>  <CAS> (727)
856243-80-6

>  <URL> (727)
http://selleckchem.com/products/WP1130.html

$$$$
Clomifene citrate.cdx
csChFnd80/01132616052D

 42 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    8.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6037    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    8.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    7.6061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    8.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    7.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    5.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0041    0.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2166    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4248    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6330    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8412    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0495    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2577    0.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0495    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2166    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6330    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4248    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8412    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9954    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 10 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 31 38  2  0  0  0  0
 33 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 33 42  1  0  0  0  0
M  END
>  <Mol_ID> (728)
841

>  <Formula> (728)
C32H36ClNO8

>  <MolWeight> (728)
598.08314

>  <Cat> (728)
S2561

>  <Name> (728)
Clomifene citrate

>  <Synonyms> (728)
NSC 35770, Clomiphene citrate

>  <Target> (728)
Estrogen/progestogen Receptor

>  <Form> (728)
Citrate

>  <CAS> (728)
50-41-9

>  <URL> (728)
http://selleckchem.com/products/Clomifene-citrate-Serophene.html

$$$$
Cloxacillin sodium.cdx
csChFnd80/01132616052D

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.9743    5.3667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9743    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743    3.9667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743    5.3667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7058    3.5340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5287    4.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7058    5.7993    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    6.0667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    3.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    5.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    6.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    7.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    7.4773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    8.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    7.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699    8.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699    9.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   10.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    9.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368   10.2749    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9878    2.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    5.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1369    2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2034    1.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5015    1.9171    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.0469   10.3832    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.3743    6.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  1  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 22 23  1  0  0  0  0
  2 24  2  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  5 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  4 31  1  6  0  0  0
 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (729)
842

>  <Formula> (729)
C19H19ClN3NaO6S

>  <MolWeight> (729)
475.87843

>  <Cat> (729)
S2564

>  <Name> (729)
Cloxacillin Sodium

>  <Synonyms> (729)
Cloxacap,BRL 1621 sodium salt

>  <Target> (729)
Anti-infection

>  <Form> (729)
Sodium Salt & hydrate

>  <CAS> (729)
7081-44-9

>  <URL> (729)
http://selleckchem.com/products/Cloxacillin-sodium-Cloxacap.html

$$$$
Cortisone acetate.cdx
csChFnd80/01132616052D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1270    6.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 17 32  1  6  0  0  0
M  END
>  <Mol_ID> (730)
844

>  <Formula> (730)
C23H30O6

>  <MolWeight> (730)
402.4807

>  <Cat> (730)
S2559

>  <Name> (730)
Cortisone acetate

>  <Synonyms> (730)
Cortone,NSC 49420

>  <Target> (730)
Glucocorticoid Receptor

>  <Form> (730)
free base

>  <CAS> (730)
50-04-4

>  <URL> (730)
http://selleckchem.com/products/Cortisone-acetate-Cortone.html

$$$$
Isoprenaline hydrochloride.cdx
csChFnd80/01132616052D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4472    1.4972    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (731)
845

>  <Formula> (731)
C11H18ClNO3

>  <MolWeight> (731)
247.71852

>  <Cat> (731)
S2566

>  <Name> (731)
Isoprenaline (NCI-C55630) HCl

>  <Synonyms> (731)
NCI-c55630,Isoproterenol hydrochloride

>  <Target> (731)
Adrenergic Receptor

>  <Form> (731)
Hydrochloride

>  <CAS> (731)
51-30-9

>  <URL> (731)
http://selleckchem.com/products/Isoprenaline-hydrochloride.html

$$$$
Rosiglitazone.cdx
csChFnd80/01132616052D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.6697    2.8453    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0678    2.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 23 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (732)
846

>  <Formula> (732)
C18H19N3O3S

>  <MolWeight> (732)
357.42676

>  <Cat> (732)
S2556

>  <Name> (732)
Rosiglitazone (BRL 49653)

>  <Synonyms> (732)
BRL 49653

>  <Target> (732)
Autophagy,Ferroptosis,PPAR,TRP Channel

>  <Form> (732)
Free Base

>  <CAS> (732)
122320-73-4

>  <URL> (732)
http://selleckchem.com/products/Rosiglitazone-Avandia.html

$$$$
BKM-120.cdx
csChFnd80/01132616052D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  8  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 18  1  0  0  0  0
M  END
>  <Mol_ID> (733)
847

>  <Formula> (733)
C18H21F3N6O2

>  <MolWeight> (733)
410.3935496

>  <Cat> (733)
S2247

>  <Name> (733)
Buparlisib (BKM120)

>  <Synonyms> (733)
NVP-BKM120

>  <Target> (733)
Apoptosis related,PI3K

>  <Form> (733)
free base

>  <CAS> (733)
944396-07-0

>  <URL> (733)
http://selleckchem.com/products/BKM-120.html

$$$$
CX-4945.cdx
csChFnd80/01132616052D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.6903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (734)
848

>  <Formula> (734)
C19H12ClN3O2

>  <MolWeight> (734)
349.77048

>  <Cat> (734)
S2248

>  <Name> (734)
Silmitasertib (CX-4945)

>  <Synonyms> (734)
N/A

>  <Target> (734)
Apoptosis related,Autophagy,Casein Kinase

>  <Form> (734)
free base

>  <CAS> (734)
1009820-21-6

>  <URL> (734)
http://selleckchem.com/products/cx-4945-silmitasertib.html

$$$$
GW3965 hydrochloride.cdx
csChFnd80/01132616052D

 42 44  0  0  0  0  0  0  0  0999 V2000
    3.6247    8.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    6.1449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    6.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    6.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    4.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    6.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    6.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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C33H32Cl2F3NO3

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GW3965 HCl

>  <Synonyms> (735)
N/A

>  <Target> (735)
Liver X Receptor

>  <Form> (735)
hydrochloride

>  <CAS> (735)
405911-17-3

>  <URL> (735)
http://selleckchem.com/products/gw3965.html

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C22H19N5O

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Galunisertib (LY2157299)

>  <Synonyms> (736)
N/A

>  <Target> (736)
TGF-beta/Smad

>  <Form> (736)
free base

>  <CAS> (736)
700874-72-2

>  <URL> (736)
http://selleckchem.com/products/ly2157299.html

$$$$
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>  <Mol_ID> (737)
852

>  <Formula> (737)
C17H15F2IN4O4

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TAK-733

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N/A

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MEK

>  <Form> (737)
free base

>  <CAS> (737)
1035555-63-5

>  <URL> (737)
http://selleckchem.com/products/tak-733.html

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>  <Mol_ID> (738)
854

>  <Formula> (738)
C18H20ClN5

>  <MolWeight> (738)
341.8379

>  <Cat> (738)
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>  <Name> (738)
CCT128930

>  <Synonyms> (738)
N/A

>  <Target> (738)
Akt,Apoptosis related,Autophagy

>  <Form> (738)
free base

>  <CAS> (738)
885499-61-6

>  <URL> (738)
http://selleckchem.com/products/cct128930.html

$$$$
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M  END
>  <Mol_ID> (744)
864

>  <Formula> (744)
C23H22ClN5O

>  <MolWeight> (744)
419.90668

>  <Cat> (744)
S2683

>  <Name> (744)
CHIR-124

>  <Synonyms> (744)
N/A

>  <Target> (744)
Chk

>  <Form> (744)
free base

>  <CAS> (744)
405168-58-3

>  <URL> (744)
http://selleckchem.com/products/chir-124.html

$$$$
LY2608204.cdx
csChFnd80/01132616052D

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 36 37  1  0  0  0  0
 37 33  1  0  0  0  0
M  END
>  <Mol_ID> (745)
865

>  <Formula> (745)
C28H37N3O3S3

>  <MolWeight> (745)
559.80668

>  <Cat> (745)
S2155

>  <Name> (745)
LY2608204

>  <Synonyms> (745)
N/A

>  <Target> (745)
Carbohydrate Metabolism

>  <Form> (745)
free base

>  <CAS> (745)
1234703-40-2

>  <URL> (745)
http://selleckchem.com/products/ly2608204.html

$$$$
MK0752.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (746)
867

>  <Formula> (746)
C21H21ClF2O4S

>  <MolWeight> (746)
442.9038464

>  <Cat> (746)
S2660

>  <Name> (746)
MK-0752

>  <Synonyms> (746)
N/A

>  <Target> (746)
Beta Amyloid,Secretase

>  <Form> (746)
free base

>  <CAS> (746)
471905-41-6

>  <URL> (746)
http://selleckchem.com/products/mk-0752.html

$$$$
TAK-700.cdx
csChFnd80/01132616052D

 23 26  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (747)
870

>  <Formula> (747)
C18H17N3O2

>  <MolWeight> (747)
307.34648

>  <Cat> (747)
S1195

>  <Name> (747)
Orteronel

>  <Synonyms> (747)
TAK-700

>  <Target> (747)
Androgen Receptor,P450 (e.g. CYP17)

>  <Form> (747)
free base

>  <CAS> (747)
426219-18-3

>  <URL> (747)
http://selleckchem.com/products/TAK-700.html

$$$$
PF-00562271.cdx
csChFnd80/01132616052D

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PF-562271 Besylate

>  <Target> (748)
CDK,FAK,Pyk2

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>  <CAS> (748)
939791-38-5

>  <URL> (748)
http://selleckchem.com/products/pf-00562271.html

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CDK

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free base

>  <CAS> (749)
741713-40-6

>  <URL> (749)
http://selleckchem.com/products/r547.html

$$$$
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>  <Synonyms> (750)
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>  <Target> (750)
HSP (HSP90)

>  <Form> (750)
free base

>  <CAS> (750)
908112-43-6

>  <URL> (750)
http://selleckchem.com/products/snx-2112.html

$$$$
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>  <URL> (751)
http://selleckchem.com/products/way-600.html

$$$$
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N/A

>  <Target> (752)
mTOR

>  <Form> (752)
free base

>  <CAS> (752)
1144068-46-1

>  <URL> (752)
http://selleckchem.com/products/wye-125132.html

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>  <Mol_ID> (753)
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>  <Formula> (753)
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>  <Cat> (753)
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>  <Name> (753)
Odanacatib (MK-0822)

>  <Synonyms> (753)
N/A

>  <Target> (753)
Cysteine Protease

>  <Form> (753)
free base

>  <CAS> (753)
603139-19-1

>  <URL> (753)
http://selleckchem.com/products/Odanacatib-(MK0822).html

$$$$
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>  <Formula> (754)
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>  <Cat> (754)
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>  <Synonyms> (754)
N/A

>  <Target> (754)
c-Met,IGF-1R,RON,Trk receptor

>  <Form> (754)
free base

>  <CAS> (754)
1001350-96-4

>  <URL> (754)
http://selleckchem.com/products/BMS-754807.html

$$$$
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M  END
>  <Mol_ID> (755)
880

>  <Formula> (755)
C23H33NO7S2

>  <MolWeight> (755)
499.64062

>  <Cat> (755)
S2015

>  <Name> (755)
Suplatast Tosylate

>  <Synonyms> (755)
IPD-1151T, Suplatast Tosilate

>  <Target> (755)
Interleukins

>  <Form> (755)
Tosylate

>  <CAS> (755)
94055-76-2

>  <URL> (755)
http://selleckchem.com/products/suplatast-tosilate.html

$$$$
TWS119.cdx
csChFnd80/01132616052D

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 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (756)
881

>  <Formula> (756)
C18H14N4O2

>  <MolWeight> (756)
318.32936

>  <Cat> (756)
S1590

>  <Name> (756)
TWS119

>  <Synonyms> (756)
N/A

>  <Target> (756)
Autophagy,GSK-3

>  <Form> (756)
free base

>  <CAS> (756)
601514-19-6

>  <URL> (756)
http://selleckchem.com/products/TWS119.html

$$$$
untitled.cdx
csChFnd80/01132616052D

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    3.6331    9.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 33  1  0  0  0  0
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M  END
>  <Mol_ID> (757)
882

>  <Formula> (757)
C25H26ClN5O3

>  <MolWeight> (757)
479.95864

>  <Cat> (757)
S1012

>  <Name> (757)
BMS-536924

>  <Synonyms> (757)
CS-0117

>  <Target> (757)
IGF-1R

>  <Form> (757)
free base

>  <CAS> (757)
468740-43-4

>  <URL> (757)
http://selleckchem.com/products/BMS-536924.html

$$$$
937174-76-0.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (758)
883

>  <Formula> (758)
C21H27N7O3

>  <MolWeight> (758)
425.48418

>  <Cat> (758)
S1113

>  <Name> (758)
GSK690693

>  <Synonyms> (758)
N/A

>  <Target> (758)
Akt,AMPK,Autophagy,DAPK,PKA,PKC,STING,ULK

>  <Form> (758)
free base

>  <CAS> (758)
937174-76-0

>  <URL> (758)
http://selleckchem.com/products/GSK690693.html

$$$$
Ginkgolide A.cdx
csChFnd80/01132616052D

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  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  6  0  0  0
 10 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  4 17  1  6  0  0  0
  5 18  1  6  0  0  0
  3 19  1  6  0  0  0
 10 20  1  6  0  0  0
 12 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 13  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  1  0  0  0
  7 30  1  0  0  0  0
 28 31  1  1  0  0  0
M  END
>  <Mol_ID> (759)
885

>  <Formula> (759)
C20H24O9

>  <MolWeight> (759)
408.39916

>  <Cat> (759)
S2026

>  <Name> (759)
Ginkgolide A

>  <Synonyms> (759)
BN52020

>  <Target> (759)
GABA Receptor

>  <Form> (759)
free base

>  <CAS> (759)
15291-75-5

>  <URL> (759)
http://selleckchem.com/products/ginkgolide-a.html

$$$$
Curcumin.cdx
csChFnd80/01132616052D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4158    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 18  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 17  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (760)
886

>  <Formula> (760)
C21H20O6

>  <MolWeight> (760)
368.3799

>  <Cat> (760)
S1848

>  <Name> (760)
Curcumin

>  <Synonyms> (760)
Diferuloylmethane, Natural Yellow 3, Turmeric yellow

>  <Target> (760)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Ferroptosis,HCV,HDAC,Histone Acetyltransferase,HIV,Influenza Virus,NF-¦ÊB,Nrf2

>  <Form> (760)
free base

>  <CAS> (760)
458-37-7

>  <URL> (760)
http://selleckchem.com/products/Curcumin.html

$$$$
Ciproxifan.cdx
csChFnd80/01132616052D

 28 29  0  0  0  0  0  0  0  0999 V2000
   11.9152    6.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    8.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    6.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5277    5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8277    4.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6574    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9574    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5574    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8574    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0574    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9574    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5574    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4574    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 10  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 12 15  1  0  0  0  0
  6  9  1  0  0  0  0
  1  3  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 20  1  0  0  0  0
  1 18  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (761)
887

>  <Formula> (761)
C20H22N2O6

>  <MolWeight> (761)
386.39848

>  <Cat> (761)
S2813

>  <Name> (761)
Ciproxifan Maleate

>  <Synonyms> (761)
FUB 359

>  <Target> (761)
Histamine Receptor

>  <Form> (761)
Maleate

>  <CAS> (761)
184025-19-2

>  <URL> (761)
http://selleckchem.com/products/ciproxifan.html

$$$$
LY2603618.cdx
csChFnd80/01132616052D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 20  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (762)
888

>  <Formula> (762)
C18H22BrN5O3

>  <MolWeight> (762)
436.30298

>  <Cat> (762)
S2626

>  <Name> (762)
Rabusertib (LY2603618)

>  <Synonyms> (762)
IC-83

>  <Target> (762)
Apoptosis related,Autophagy,Chk

>  <Form> (762)
free base

>  <CAS> (762)
911222-45-2

>  <URL> (762)
http://selleckchem.com/products/LY2603618-IC-83.html

$$$$
Prednisolone acetate.cdx
csChFnd80/01132616052D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2261    6.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8919    6.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5737    6.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5636    7.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025    8.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9112    7.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  5 22  1  1  0  0  0
  9 23  1  1  0  0  0
 14 24  1  1  0  0  0
 12 25  1  1  0  0  0
 10 26  1  6  0  0  0
 11 27  1  6  0  0  0
 17 28  1  6  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (763)
889

>  <Formula> (763)
C23H30O6

>  <MolWeight> (763)
402.4807

>  <Cat> (763)
S2570

>  <Name> (763)
Prednisolone Acetate

>  <Synonyms> (763)
Omnipred,Prednisolone-21-acetate

>  <Target> (763)
Glucocorticoid Receptor

>  <Form> (763)
free base

>  <CAS> (763)
52-21-1

>  <URL> (763)
http://selleckchem.com/products/Prednisolone-acetate-Omnipred.html

$$$$
Dimethyl Fumarate.cdx
csChFnd80/01132616052D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (764)
890

>  <Formula> (764)
C6H8O4

>  <MolWeight> (764)
144.12532

>  <Cat> (764)
S2586

>  <Name> (764)
Dimethyl Fumarate

>  <Synonyms> (764)
DMF,Tecfidera,BG-12

>  <Target> (764)
Nrf2

>  <Form> (764)
free base

>  <CAS> (764)
624-49-7

>  <URL> (764)
http://selleckchem.com/products/dimethyl-Fumarate.html

$$$$
Clinofbrate.cdx
csChFnd80/01132616052D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.9425    6.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9425    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    6.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549    7.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9425    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5798    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7922    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7922    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5798    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7300    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7300    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9425    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0004    1.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2086    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.4211    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5086    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9087    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2111    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3038    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4211    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    1.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8803    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803    4.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  7  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
M  END
>  <Mol_ID> (765)
891

>  <Formula> (765)
C28H36O6

>  <MolWeight> (765)
468.58184

>  <Cat> (765)
S2664

>  <Name> (765)
Clinofibrate

>  <Synonyms> (765)
N/A

>  <Target> (765)
HMG-CoA Reductase

>  <Form> (765)
free base

>  <CAS> (765)
30299-08-2

>  <URL> (765)
http://selleckchem.com/products/clinofibrate.html

$$$$
GSK1120212.cdx
csChFnd80/01132616052D

 37 41  0  0  0  0  0  0  0  0999 V2000
    3.6289    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3869    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0869    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 10 19  2  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 14 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 14  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
>  <Mol_ID> (766)
892

>  <Formula> (766)
C26H23FIN5O4

>  <MolWeight> (766)
615.3947932

>  <Cat> (766)
S2673

>  <Name> (766)
Trametinib (GSK1120212)

>  <Synonyms> (766)
JTP-74057, Mekinist

>  <Target> (766)
Apoptosis related,Autophagy,MEK

>  <Form> (766)
free base

>  <CAS> (766)
871700-17-3

>  <URL> (766)
http://selleckchem.com/products/gsk1120212-jtp-74057.html

$$$$
ICG001.cdx
csChFnd80/01132616052D

 42 47  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    9.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6826    9.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8909   11.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 13  1  0  0  0  0
 14 21  2  0  0  0  0
 12 22  1  1  0  0  0
 19 23  2  0  0  0  0
 18 24  1  0  0  0  0
 20 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 38  1  0  0  0  0
M  END
>  <Mol_ID> (767)
893

>  <Formula> (767)
C33H32N4O4

>  <MolWeight> (767)
548.63158

>  <Cat> (767)
S2662

>  <Name> (767)
Foscenvivint (ICG-001)

>  <Synonyms> (767)
N/A

>  <Target> (767)
Apoptosis related,Epigenetic Reader Domain,Wnt/beta-catenin

>  <Form> (767)
free base

>  <CAS> (767)
780757-88-2 (relative stereochemistry); 847591-62-2 (absolute stereochemistry)

>  <URL> (767)
http://selleckchem.com/products/icg-001.html

$$$$
PF3845.cdx
csChFnd80/01132616052D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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PHA-665752

>  <Synonyms> (771)
N/A

>  <Target> (771)
c-Met

>  <Form> (771)
free base

>  <CAS> (771)
477575-56-7

>  <URL> (771)
http://selleckchem.com/products/PHA-665752.html

$$$$
Geldanamycin.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (772)
900

>  <Formula> (772)
C29H40N2O9

>  <MolWeight> (772)
560.6359

>  <Cat> (772)
S2713

>  <Name> (772)
Geldanamycin (NSC 122750)

>  <Synonyms> (772)
NSC 122750

>  <Target> (772)
Antineoplastic and Immunosuppressive Antibiotics,Antiviral,Autophagy,HSP (HSP90)

>  <Form> (772)
free base

>  <CAS> (772)
30562-34-6

>  <URL> (772)
http://selleckchem.com/products/geldanamycin.html

$$$$
A769662.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (773)
901

>  <Formula> (773)
C20H12N2O3S

>  <MolWeight> (773)
360.38588

>  <Cat> (773)
S2697

>  <Name> (773)
A-769662

>  <Synonyms> (773)
N/A

>  <Target> (773)
AMPK,Fatty Acid Synthase

>  <Form> (773)
free base

>  <CAS> (773)
844499-71-4

>  <URL> (773)
http://selleckchem.com/products/a-769662.html

$$$$
KX2-391.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (774)
903

>  <Formula> (774)
C26H29N3O3

>  <MolWeight> (774)
431.52676

>  <Cat> (774)
S2700

>  <Name> (774)
Tirbanibulin

>  <Synonyms> (774)
KX2-391,KX 01

>  <Target> (774)
Src

>  <Form> (774)
free base

>  <CAS> (774)
897016-82-9

>  <URL> (774)
http://selleckchem.com/products/kx2-391.html

$$$$
GSK1838705A.cdx
csChFnd80/01132616052D

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>  <Formula> (775)
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>  <MolWeight> (775)
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>  <Name> (775)
GSK1838705A

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N/A

>  <Target> (775)
ALK,IGF-1R

>  <Form> (775)
free base

>  <CAS> (775)
1116235-97-2

>  <URL> (775)
http://selleckchem.com/products/gsk1838705a.html

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906

>  <Formula> (776)
C26H23F2N3O3

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S2711

>  <Name> (776)
Dibenzazepine (YO-01027)

>  <Synonyms> (776)
DBZ

>  <Target> (776)
Notch,Secretase

>  <Form> (776)
free base

>  <CAS> (776)
209984-56-5

>  <URL> (776)
http://selleckchem.com/products/yo-01027.html

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ZM336372.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (777)
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>  <Formula> (777)
C23H23N3O3

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>  <Cat> (777)
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>  <Name> (777)
ZM 336372

>  <Synonyms> (777)
Zinc00581684

>  <Target> (777)
Raf

>  <Form> (777)
free base

>  <CAS> (777)
208260-29-1

>  <URL> (777)
http://selleckchem.com/products/zm-336372.html

$$$$
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>  <Target> (778)
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>  <Form> (778)
free base

>  <CAS> (778)
942918-07-2

>  <URL> (778)
http://selleckchem.com/products/gsk1070916.html

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Hydrochloride

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244218-51-7

>  <URL> (779)
http://selleckchem.com/products/jtc-801.html

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Fedratinib (TG101348)

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SAR302503

>  <Target> (780)
Apoptosis related,c-RET,FLT3,JAK

>  <Form> (780)
free base

>  <CAS> (780)
936091-26-8

>  <URL> (780)
http://selleckchem.com/products/Fedratinib-SAR302503-TG101348.html

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N/A

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MPS1

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free base

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1124329-14-1

>  <URL> (781)
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free base

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1007207-67-1

>  <URL> (782)
http://selleckchem.com/products/ch5132799.html

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    8.4374    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4374    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8879    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    4.7058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    5.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    7.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    7.1307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903    5.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    4.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    8.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    8.3389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7903    9.5471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 16 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  6  0  0  0
M  END
>  <Mol_ID> (783)
913

>  <Formula> (783)
C23H30N8O3S

>  <MolWeight> (783)
498.6011

>  <Cat> (783)
S2696

>  <Name> (783)
Apitolisib (GDC-0980)

>  <Synonyms> (783)
RG7422, GNE 390

>  <Target> (783)
Apoptosis related,Autophagy,mTOR,PI3K

>  <Form> (783)
free base

>  <CAS> (783)
1032754-93-0

>  <URL> (783)
http://selleckchem.com/products/GDC-0980-RG7422.html

$$$$
Nepicastat hydrochloride.cdx
csChFnd80/01132616052D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.9146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.4194    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5452    5.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    6.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7819    7.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4125    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3757    7.9380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8352    3.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1621    3.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
  9 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 17 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (784)
914

>  <Formula> (784)
C14H16ClF2N3S

>  <MolWeight> (784)
331.8117464

>  <Cat> (784)
S2695

>  <Name> (784)
Nepicastat (SYN-117) HCl

>  <Synonyms> (784)
N/A

>  <Target> (784)
Hydroxylase

>  <Form> (784)
Hydrochloride

>  <CAS> (784)
170151-24-3

>  <URL> (784)
http://selleckchem.com/products/nepicastat-hydrochloride.html

$$$$
Brompheniramine maleate.cdx
csChFnd80/01132616052D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0538    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.5289    4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7414    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9496    4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9496    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7414    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5332    2.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7414    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7414    0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  4  1  0  0  0  0
  1 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  1  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (785)
915

>  <Formula> (785)
C20H23BrN2O4

>  <MolWeight> (785)
435.31162

>  <Cat> (785)
S2585

>  <Name> (785)
Brompheniramine hydrogen maleate

>  <Synonyms> (785)
Brompheniramine maleate

>  <Target> (785)
Histamine Receptor

>  <Form> (785)
Maleate

>  <CAS> (785)
980-71-2

>  <URL> (785)
http://selleckchem.com/products/brompheniramine.html

$$$$
CARVEDILOL (carvedilol).cdx
csChFnd80/01132616052D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.0404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    6.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0900    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2982    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5064    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7146    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0900    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5518    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7642    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7642    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5518    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (786)
916

>  <Formula> (786)
C24H26N2O4

>  <MolWeight> (786)
406.47424

>  <Cat> (786)
S1831

>  <Name> (786)
Carvedilol

>  <Synonyms> (786)
BM-14190, SKF 105517

>  <Target> (786)
Adrenergic Receptor

>  <Form> (786)
free base

>  <CAS> (786)
72956-09-3

>  <URL> (786)
http://selleckchem.com/products/carvedilol.html

$$$$
Phenylephrine hydrochloride.cdx
csChFnd80/01132616052D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1347    3.0188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  1  0  0  0
  8 13  1  6  0  0  0
M  END
>  <Mol_ID> (787)
917

>  <Formula> (787)
C9H14ClNO2

>  <MolWeight> (787)
203.66596

>  <Cat> (787)
S2569

>  <Name> (787)
Phenylephrine (NCI-C55641) HCl

>  <Synonyms> (787)
NCI-c55641,Phenylephrine hydrochloride,(R)-(-)-Phenylephrine hydrochloride, L-Phenylephrine hydrochloride

>  <Target> (787)
Adrenergic Receptor

>  <Form> (787)
Hydrochloride

>  <CAS> (787)
61-76-7

>  <URL> (787)
http://selleckchem.com/products/Phenylephrine-hydrochloride.html

$$$$
Medroxyprogesterone acetate.cdx
csChFnd80/01132616052D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5 22  1  1  0  0  0
  9 23  1  1  0  0  0
 12 24  1  1  0  0  0
 10 25  1  6  0  0  0
  7 26  1  6  0  0  0
 11 27  1  6  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (788)
918

>  <Formula> (788)
C24H34O4

>  <MolWeight> (788)
386.52436

>  <Cat> (788)
S2567

>  <Name> (788)
Medroxyprogesterone acetate (NSC-26386)

>  <Synonyms> (788)
MPA, NSC-26386, Medroxyprogesterone 17-acetate, Farlutin

>  <Target> (788)
Estrogen/progestogen Receptor

>  <Form> (788)
Free Base

>  <CAS> (788)
71-58-9

>  <URL> (788)
http://selleckchem.com/products/Medroxyprogesterone-acetate.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/01132616052D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  2  0  0  0  0
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 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (789)
921

>  <Formula> (789)
C21H21Cl2NO5

>  <MolWeight> (789)
438.30114

>  <Cat> (789)
S2679

>  <Name> (789)
Flavopiridol (L86-8275) HCl

>  <Synonyms> (789)
NSC 649890, Alvocidib, HMR-1275, DSP-2033

>  <Target> (789)
Autophagy,CDK,HIV

>  <Form> (789)
Hydrochloride

>  <CAS> (789)
131740-09-5

>  <URL> (789)
http://selleckchem.com/products/flavopiridol-hydrochloride.html

$$$$
PH797804.cdx
csChFnd80/01132616052D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8951   10.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951   10.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2951   13.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
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 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (790)
922

>  <Formula> (790)
C22H19BrF2N2O3

>  <MolWeight> (790)
477.2986664

>  <Cat> (790)
S2726

>  <Name> (790)
PH-797804

>  <Synonyms> (790)
N/A

>  <Target> (790)
p38 MAPK

>  <Form> (790)
free base

>  <CAS> (790)
586379-66-0

>  <URL> (790)
http://selleckchem.com/products/ph-797804.html

$$$$
PF299804.cdx
csChFnd80/01132616052D

 33 36  0  0  0  0  0  0  0  0999 V2000
    3.6381    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    3.4989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2904    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4309    4.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    5.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    3.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255    2.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7228    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9271    2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1387    0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3450    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5046    0.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5316    4.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7474    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9528    4.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9436    6.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7151    7.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5166    6.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
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 22 17  1  0  0  0  0
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 13  6  1  0  0  0  0
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 26 27  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
M  END
>  <Mol_ID> (791)
923

>  <Formula> (791)
C24H25ClFN5O2

>  <MolWeight> (791)
469.9390032

>  <Cat> (791)
S2727

>  <Name> (791)
Dacomitinib (PF-00299804)

>  <Synonyms> (791)
PF299804,PF299

>  <Target> (791)
Apoptosis related,EGFR,HER2

>  <Form> (791)
free base

>  <CAS> (791)
1110813-31-4

>  <URL> (791)
http://selleckchem.com/products/pf299804.html

$$$$
INK 128.cdx
csChFnd80/01132616052D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    4.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (792)
925

>  <Formula> (792)
C15H15N7O

>  <MolWeight> (792)
309.3259

>  <Cat> (792)
S2811

>  <Name> (792)
Sapanisertib (MLN0128)

>  <Synonyms> (792)
INK 128,TAK-228

>  <Target> (792)
mTOR

>  <Form> (792)
free base

>  <CAS> (792)
1224844-38-5

>  <URL> (792)
http://selleckchem.com/products/ink128.html

$$$$
SCH727965.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (793)
927

>  <Formula> (793)
C21H28N6O2

>  <MolWeight> (793)
396.48602

>  <Cat> (793)
S2768

>  <Name> (793)
Dinaciclib (SCH727965)

>  <Synonyms> (793)
PS-095760

>  <Target> (793)
Caspase,CDK

>  <Form> (793)
free base

>  <CAS> (793)
779353-01-4

>  <URL> (793)
http://selleckchem.com/products/dinaciclib-sch727965.html

$$$$
MK-5108.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (794)
928

>  <Formula> (794)
C22H21ClFN3O3S

>  <MolWeight> (794)
461.9368432

>  <Cat> (794)
S2770

>  <Name> (794)
MK-5108 (VX-689)

>  <Synonyms> (794)
N/A

>  <Target> (794)
Aurora Kinase,Autophagy

>  <Form> (794)
free base

>  <CAS> (794)
1010085-13-8

>  <URL> (794)
http://selleckchem.com/products/mk-5108-vx-689.html

$$$$
CP868569.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (795)
929

>  <Formula> (795)
C26H29N5O2

>  <MolWeight> (795)
443.54076

>  <Cat> (795)
S2730

>  <Name> (795)
Crenolanib (CP-868596)

>  <Synonyms> (795)
ARO 002

>  <Target> (795)
FLT3,Mitophagy,PDGFR

>  <Form> (795)
free base

>  <CAS> (795)
670220-88-9

>  <URL> (795)
http://selleckchem.com/products/crenolanib-cp-868596.html

$$$$
BENICAR (olmesartan medoxomil).cdx
csChFnd80/01132616052D

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 30 25  1  0  0  0  0
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M  END
>  <Mol_ID> (796)
932

>  <Formula> (796)
C29H30N6O6

>  <MolWeight> (796)
558.5851

>  <Cat> (796)
S1604

>  <Name> (796)
Olmesartan Medoxomil

>  <Synonyms> (796)
CS-866,RNH-6270

>  <Target> (796)
Angiotensin Receptor

>  <Form> (796)
free base

>  <CAS> (796)
144689-63-4

>  <URL> (796)
http://selleckchem.com/products/olmesartan-medoxomil-Benicar.html

$$$$
PAC1.cdx
csChFnd80/01132616052D

 29 31  0  0  0  0  0  0  0  0999 V2000
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 13  3  1  0  0  0  0
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M  END
>  <Mol_ID> (797)
933

>  <Formula> (797)
C23H28N4O2

>  <MolWeight> (797)
392.49402

>  <Cat> (797)
S2738

>  <Name> (797)
PAC-1

>  <Synonyms> (797)
N/A

>  <Target> (797)
Caspase

>  <Form> (797)
free base

>  <CAS> (797)
315183-21-2

>  <URL> (797)
http://selleckchem.com/products/pac-1.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/01132616052D

 26 28  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (798)
935

>  <Formula> (798)
C20H22ClN3O2

>  <MolWeight> (798)
371.86058

>  <Cat> (798)
S2627

>  <Name> (798)
Tubastatin A HCl

>  <Synonyms> (798)
TSA HCl

>  <Target> (798)
HDAC

>  <Form> (798)
Hydrochloride

>  <CAS> (798)
1310693-92-5

>  <URL> (798)
http://selleckchem.com/products/tubastatin-a-hcl.html

$$$$
AG-1478.cdx
csChFnd80/01132616052D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 10  3  1  0  0  0  0
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M  END
>  <Mol_ID> (799)
936

>  <Formula> (799)
C16H14ClN3O2

>  <MolWeight> (799)
315.75426

>  <Cat> (799)
S2728

>  <Name> (799)
AG-1478 (Tyrphostin AG-1478)

>  <Synonyms> (799)
NSC 693255

>  <Target> (799)
EGFR,HCV,PI4K

>  <Form> (799)
free base

>  <CAS> (799)
153436-53-4,175178-82-2

>  <URL> (799)
http://selleckchem.com/products/ag-1478-tyrphostin-ag-1478.html

$$$$
PF-04691502.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (800)
937

>  <Formula> (800)
C22H27N5O4

>  <MolWeight> (800)
425.48088

>  <Cat> (800)
S2743

>  <Name> (800)
PF-04691502

>  <Synonyms> (800)
PF4691502

>  <Target> (800)
Akt,Apoptosis related,mTOR,PI3K

>  <Form> (800)
free base

>  <CAS> (800)
1013101-36-4

>  <URL> (800)
http://selleckchem.com/products/pf-04691502.html

$$$$
Benidipine hydrochloride.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (801)
939

>  <Formula> (801)
C28H32ClN3O6

>  <MolWeight> (801)
542.02318

>  <Cat> (801)
S2017

>  <Name> (801)
Benidipine HCl

>  <Synonyms> (801)
KW-3049,(¡À)- Benidipine

>  <Target> (801)
Calcium Channel

>  <Form> (801)
Hydrochloride

>  <CAS> (801)
91599-74-5

>  <URL> (801)
http://selleckchem.com/products/benidipine-hydrochloride.html

$$$$
Fluticasone propionate.cdx
csChFnd80/01132616052D

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    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 17 23  1  1  0  0  0
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M  END
>  <Mol_ID> (802)
942

>  <Formula> (802)
C25H31F3O5S

>  <MolWeight> (802)
500.5708496

>  <Cat> (802)
S1992

>  <Name> (802)
Fluticasone propionate

>  <Synonyms> (802)
CCI-187881

>  <Target> (802)
Glucocorticoid Receptor

>  <Form> (802)
free base

>  <CAS> (802)
80474-14-2

>  <URL> (802)
http://selleckchem.com/products/fluticasone-propionate-Flonase-Veramyst.html

$$$$
Formoterol fumarate.cdx
csChFnd80/01132616052D

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 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 18 31  1  6  0  0  0
 21 32  1  1  0  0  0
 29 33  2  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 47  1  0  0  0  0
 50 53  1  0  0  0  0
 54 55  1  0  0  0  0
 55 51  1  0  0  0  0
 43 56  1  6  0  0  0
 46 57  1  1  0  0  0
 54 58  2  0  0  0  0
M  END
>  <Mol_ID> (803)
943

>  <Formula> (803)
C42H52N4O12

>  <MolWeight> (803)
804.88188

>  <Cat> (803)
S2020

>  <Name> (803)
Formoterol Hemifumarate

>  <Synonyms> (803)
Eformoterol, CGP 25827A, NSC 299587, YM 08316,Formoterol fumarate

>  <Target> (803)
Adrenergic Receptor

>  <Form> (803)
Hemifumarate

>  <CAS> (803)
43229-80-7

>  <URL> (803)
http://selleckchem.com/products/formoterol-hemifumarate.html

$$$$
Ketotifen fumarate.cdx
csChFnd80/01132616052D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2570    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    0.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    3.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    5.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    5.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    3.9910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    4.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707    4.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8435    5.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3321    6.9593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9477    7.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0748    6.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2019    8.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5051    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9012    0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5086    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0960    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3084    3.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5166    2.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7249    3.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8877    3.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0960    1.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9331    2.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7249    4.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  1  1  0  0  0  0
  2 11  2  0  0  0  0
  6 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  5  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
M  END
>  <Mol_ID> (804)
944

>  <Formula> (804)
C23H23NO5S

>  <MolWeight> (804)
425.49742

>  <Cat> (804)
S2024

>  <Name> (804)
Ketotifen Fumarate

>  <Synonyms> (804)
HC 20511 fumarate

>  <Target> (804)
Histamine Receptor

>  <Form> (804)
Fumarate

>  <CAS> (804)
34580-14-8

>  <URL> (804)
http://selleckchem.com/products/ketotifen-fumarate-zaditor.html

$$$$
Urapidil hydrochloride.cdx
csChFnd80/01132616052D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.6983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.2983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    3.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    4.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7805    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  2  0  0  0  0
  1 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (805)
951

>  <Formula> (805)
C20H30ClN5O3

>  <MolWeight> (805)
423.9369

>  <Cat> (805)
S2025

>  <Name> (805)
Urapidil HCl

>  <Synonyms> (805)
N/A

>  <Target> (805)
5-HT Receptor

>  <Form> (805)
Hydrochloride

>  <CAS> (805)
64887-14-5

>  <URL> (805)
http://selleckchem.com/products/urapidil-hydrochloride.html

$$$$
Bifonazole.cdx
csChFnd80/01132616052D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    7.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    8.4447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    8.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    7.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (806)
955

>  <Formula> (806)
C22H18N2

>  <MolWeight> (806)
310.39172

>  <Cat> (806)
S1854

>  <Name> (806)
Bifonazole

>  <Synonyms> (806)
Bay h 4502,(¡À)-bifonazole

>  <Target> (806)
Fungal

>  <Form> (806)
free base

>  <CAS> (806)
60628-96-8

>  <URL> (806)
http://selleckchem.com/products/bifonazole.html

$$$$
Butoconazole nitrate.cdx
csChFnd80/01132616052D

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9707    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0707    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    7.7707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1659    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    3.2873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    5.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.8659    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3740    1.2082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0716    2.4165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0716    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  6 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 15 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 15  1  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (807)
956

>  <Formula> (807)
C19H18Cl3N3O3S

>  <MolWeight> (807)
474.78852

>  <Cat> (807)
S1833

>  <Name> (807)
Butoconazole nitrate

>  <Synonyms> (807)
RS-35887

>  <Target> (807)
Fungal,IFN,Interleukins,TNF-alpha

>  <Form> (807)
Nitrate

>  <CAS> (807)
64872-77-1

>  <URL> (807)
http://selleckchem.com/products/butoconazole-nitrate.html

$$$$
Ganciclovir.cdx
csChFnd80/01132616052D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.8822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2628    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0585    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1963    3.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9921    1.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
  6 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (808)
957

>  <Formula> (808)
C9H13N5O4

>  <MolWeight> (808)
255.23062

>  <Cat> (808)
S1878

>  <Name> (808)
Ganciclovir (BW 759)

>  <Synonyms> (808)
RS-21592, BW-759, 2'-Nor-2'-deoxyguanosine

>  <Target> (808)
CMV

>  <Form> (808)
free base

>  <CAS> (808)
82410-32-0

>  <URL> (808)
http://selleckchem.com/products/ganciclovir.html

$$$$
Phentolamine mesilate.cdx
csChFnd80/01132616052D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910    6.2850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583    4.3233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0498    4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4498    4.5792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8498    4.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4498    5.9743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4498    3.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  1  1  0  0  0  0
  3 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  3  1  0  0  0  0
  7 16  1  0  0  0  0
 13 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  5  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (809)
958

>  <Formula> (809)
C18H23N3O4S

>  <MolWeight> (809)
377.45792

>  <Cat> (809)
S2038

>  <Name> (809)
Phentolamine Mesylate

>  <Synonyms> (809)
Phentolamine methanesulfonate

>  <Target> (809)
Adrenergic Receptor

>  <Form> (809)
Mesylate

>  <CAS> (809)
65-28-1

>  <URL> (809)
http://selleckchem.com/products/phentolamine-mesilate.html

$$$$
Uridine.cdx
csChFnd80/01132616052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    1.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8200    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  5  7  2  0  0  0  0
  3  8  2  0  0  0  0
  9  2  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 14 15  1  0  0  0  0
 12 16  1  6  0  0  0
 13 17  1  6  0  0  0
M  END
>  <Mol_ID> (810)
960

>  <Formula> (810)
C9H12N2O6

>  <MolWeight> (810)
244.20138

>  <Cat> (810)
S2029

>  <Name> (810)
Uridine

>  <Synonyms> (810)
NSC 20256,¦Â-Uridine, Uridin

>  <Target> (810)
DNA/RNA Synthesis

>  <Form> (810)
free base

>  <CAS> (810)
58-96-8

>  <URL> (810)
http://selleckchem.com/products/uridine.html

$$$$
Acemetacin.cdx
csChFnd80/01132616052D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.6139    8.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    6.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    6.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7465    6.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2139    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0139    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    6.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643    7.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176    5.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0114    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0734    6.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1101    5.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4370    6.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4738    5.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8007    5.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8374    4.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4087    4.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8633    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  2  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 22  2  0  0  0  0
 17 23  2  0  0  0  0
 13 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 13  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (811)
963

>  <Formula> (811)
C21H18ClNO6

>  <MolWeight> (811)
415.82372

>  <Cat> (811)
S2602

>  <Name> (811)
Acemetacin

>  <Synonyms> (811)
K-708,TVX 1322

>  <Target> (811)
COX

>  <Form> (811)
free base

>  <CAS> (811)
53164-05-9

>  <URL> (811)
http://selleckchem.com/products/acemetacin-emflex.html

$$$$
NATACYN (natamycin).cdx
csChFnd80/01132616052D

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    4.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 48 13  1  0  0  0  0
 41 49  1  6  0  0  0
 30 50  1  6  0  0  0
 50 31  1  0  0  0  0
M  END
>  <Mol_ID> (812)
964

>  <Formula> (812)
C33H47NO13

>  <MolWeight> (812)
665.72518

>  <Cat> (812)
S1517

>  <Name> (812)
Natamycin

>  <Synonyms> (812)
Pimaricin

>  <Target> (812)
Fungal

>  <Form> (812)
free base

>  <CAS> (812)
7681-93-8

>  <URL> (812)
http://selleckchem.com/products/Natamycin(Pimaricin).html

$$$$
Nystatin (Fungicidin).cdx
csChFnd80/01132616052D

 67 69  0  0  0  0  0  0  0  0999 V2000
    2.4207    9.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 44 24  1  0  0  0  0
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 45 33  1  0  0  0  0
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 29 47  1  6  0  0  0
 26 48  1  6  0  0  0
 28 49  1  1  0  0  0
 20 50  1  1  0  0  0
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 24 67  1  1  0  0  0
M  END
>  <Mol_ID> (813)
965

>  <Formula> (813)
C47H75NO17

>  <MolWeight> (813)
926.0949

>  <Cat> (813)
S1934

>  <Name> (813)
Nystatin (Fungicidin)

>  <Synonyms> (813)
Fungicidin

>  <Target> (813)
Antibiotics for Mammalian Cell Culture,Fungal

>  <Form> (813)
free base

>  <CAS> (813)
62997-67-5

>  <URL> (813)
http://selleckchem.com/products/Nystatin(Mycostatin).html

$$$$
Buflomedil hydrochloride.cdx
csChFnd80/01132616052D

 23 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
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  3  9  1  0  0  0  0
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 13 14  2  0  0  0  0
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 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (814)
966

>  <Formula> (814)
C17H26ClNO4

>  <MolWeight> (814)
343.84564

>  <Cat> (814)
S2607

>  <Name> (814)
Buflomedil HCl

>  <Synonyms> (814)
NSC 759291

>  <Target> (814)
Adrenergic Receptor

>  <Form> (814)
Hydrochloride

>  <CAS> (814)
35543-24-9

>  <URL> (814)
http://selleckchem.com/products/auflomedil-hcl.html

$$$$
Clobetasol propionate.cdx
csChFnd80/01132616052D

 36 39  0  0  0  0  0  0  0  0999 V2000
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 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 16 24  1  1  0  0  0
 14 25  1  6  0  0  0
 17 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 16 33  1  6  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 36  2  0  0  0  0
M  END
>  <Mol_ID> (815)
967

>  <Formula> (815)
C25H32ClFO5

>  <MolWeight> (815)
466.9699832

>  <Cat> (815)
S2584

>  <Name> (815)
Clobetasol propionate

>  <Synonyms> (815)
CGP9555, CCl 4725

>  <Target> (815)
Glucocorticoid Receptor

>  <Form> (815)
free base

>  <CAS> (815)
25122-46-7

>  <URL> (815)
http://selleckchem.com/products/clobetasol-propionate.html

$$$$
Lonidamine.cdx
csChFnd80/01132616052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    6.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    5.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    5.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909    6.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542    7.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    7.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    3.8786    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6556    7.1180    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (816)
968

>  <Formula> (816)
C15H10Cl2N2O2

>  <MolWeight> (816)
321.1581

>  <Cat> (816)
S2610

>  <Name> (816)
Lonidamine (AF-1890)

>  <Synonyms> (816)
Diclondazolic Acid, DICA

>  <Target> (816)
Carbohydrate Metabolism,Others

>  <Form> (816)
free base

>  <CAS> (816)
50264-69-2

>  <URL> (816)
http://selleckchem.com/products/lonidamine.html

$$$$
Phenacetin.cdx
csChFnd80/01132616052D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (817)
971

>  <Formula> (817)
C10H13NO2

>  <MolWeight> (817)
179.21572

>  <Cat> (817)
S2577

>  <Name> (817)
Phenacetin

>  <Synonyms> (817)
Acetophenetidin

>  <Target> (817)
COX

>  <Form> (817)
free base

>  <CAS> (817)
62-44-2

>  <URL> (817)
http://selleckchem.com/products/phenacetin.html

$$$$
Pioglitazone.cdx
csChFnd80/01132616052D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.3259    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6619    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0313    0.6425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7945    2.8953    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1188    2.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6251    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (818)
972

>  <Formula> (818)
C19H20N2O3S

>  <MolWeight> (818)
356.4387

>  <Cat> (818)
S2590

>  <Name> (818)
Pioglitazone (AD-4833)

>  <Synonyms> (818)
U 72107

>  <Target> (818)
PPAR

>  <Form> (818)
Free Base

>  <CAS> (818)
111025-46-8

>  <URL> (818)
https://www.selleckchem.com/products/pioglitazone.html

$$$$
Tolfenamic acid.cdx
csChFnd80/01132616052D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  3  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  3  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (819)
975

>  <Formula> (819)
C14H12ClNO2

>  <MolWeight> (819)
261.70358

>  <Cat> (819)
S1959

>  <Name> (819)
Tolfenamic Acid

>  <Synonyms> (819)
Clotam

>  <Target> (819)
COX

>  <Form> (819)
free base

>  <CAS> (819)
13710-19-5

>  <URL> (819)
http://selleckchem.com/products/tolfenamic-acid.html

$$$$
Tolvaptan.cdx
csChFnd80/01132616052D

 32 35  0  0  0  0  0  0  0  0999 V2000
    5.6055    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    3.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6055    1.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973    3.6421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    3.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    5.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304    5.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    5.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304    1.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4510    5.7421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6634    5.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6634    3.6469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8717    5.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0841    5.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2965    5.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2965    7.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0841    7.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8717    7.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6634    7.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    5.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    5.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912    5.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    4.5693    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9027    3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405    2.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764    2.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880    0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520    1.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 19 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26  4  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 26  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
M  END
>  <Mol_ID> (820)
976

>  <Formula> (820)
C26H25ClN2O3

>  <MolWeight> (820)
448.9413

>  <Cat> (820)
S2593

>  <Name> (820)
Tolvaptan

>  <Synonyms> (820)
OPC-41061

>  <Target> (820)
Vasopressin Receptor

>  <Form> (820)
free base

>  <CAS> (820)
150683-30-0

>  <URL> (820)
http://selleckchem.com/products/tolvaptan-opc-41061.html

$$$$
Zidovudine.cdx
csChFnd80/01132616052D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.3361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207   10.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.8410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2880    5.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1207    3.6866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5533    5.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    1.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3713    1.2790    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8018    0.0000    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  2  0  0  0  0
 10  3  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (821)
977

>  <Formula> (821)
C10H13N5O4

>  <MolWeight> (821)
267.24132

>  <Cat> (821)
S2579

>  <Name> (821)
Zidovudine

>  <Synonyms> (821)
Azidothymidine, NSC 602670,Retrovir

>  <Target> (821)
CRISPR/Cas9,Reverse Transcriptase

>  <Form> (821)
free base

>  <CAS> (821)
30516-87-1

>  <URL> (821)
http://selleckchem.com/products/zidovudine-retrovir.html

$$$$
10-DAB.cdx
csChFnd80/01132616052D

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    8.1538    6.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4538   11.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2413   10.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0138    8.3041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   10.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514   10.3330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0331    7.2455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6331    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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  8  4  1  0  0  0  0
  6  9  1  1  0  0  0
  1 10  1  1  0  0  0
  4 11  1  6  0  0  0
  1 12  1  0  0  0  0
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  2 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 16 22  1  0  0  0  0
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 17 13  1  0  0  0  0
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 13 25  1  1  0  0  0
 15 26  1  1  0  0  0
  2 27  1  6  0  0  0
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 29 30  1  0  0  0  0
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 14 30  1  6  0  0  0
 38 39  1  0  0  0  0
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 38 41  2  0  0  0  0
  3 40  1  6  0  0  0
M  END
>  <Mol_ID> (822)
978

>  <Formula> (822)
C29H36O10

>  <MolWeight> (822)
544.59014

>  <Cat> (822)
S2409

>  <Name> (822)
10-Deacetylbaccatin-III

>  <Synonyms> (822)
10-DB III

>  <Target> (822)
Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (822)
free base

>  <CAS> (822)
32981-86-5

>  <URL> (822)
http://selleckchem.com/products/10-dab-10-deacetylbaccatin.html

$$$$
Cephalomannine.cdx
csChFnd80/01132616052D

 61 66  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    5.4931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 23 60  1  0  0  0  0
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M  END
>  <Mol_ID> (823)
979

>  <Formula> (823)
C45H53NO14

>  <MolWeight> (823)
831.90062

>  <Cat> (823)
S2408

>  <Name> (823)
Cephalomannine

>  <Synonyms> (823)
Baccatin III

>  <Target> (823)
Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (823)
free base

>  <CAS> (823)
71610-00-9

>  <URL> (823)
http://selleckchem.com/products/cephalomannine.html

$$$$
Genipin.cdx
csChFnd80/01132616052D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    2.4249    5.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 16  1  1  0  0  0
  4 17  1  1  0  0  0
  6 18  1  1  0  0  0
M  END
>  <Mol_ID> (824)
980

>  <Formula> (824)
C11H14O5

>  <MolWeight> (824)
226.22586

>  <Cat> (824)
S2412

>  <Name> (824)
Genipin

>  <Synonyms> (824)
(+)-Genipin

>  <Target> (824)
Apoptosis related

>  <Form> (824)
free base

>  <CAS> (824)
6902-77-8

>  <URL> (824)
http://selleckchem.com/products/genipin.html

$$$$
Geniposidic acid.cdx
csChFnd80/01132616052D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8371    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    5.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4164    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    8.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0246    4.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3892    4.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  6  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  6  0  0  0
 16 18  1  6  0  0  0
 15 19  1  1  0  0  0
 13 20  1  1  0  0  0
  5 21  1  6  0  0  0
  4 22  1  6  0  0  0
 20 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (825)
982

>  <Formula> (825)
C16H22O10

>  <MolWeight> (825)
374.33988

>  <Cat> (825)
S2413

>  <Name> (825)
Geniposidic acid

>  <Synonyms> (825)
N/A

>  <Target> (825)
Immunology & Inflammation related

>  <Form> (825)
free base

>  <CAS> (825)
27741-01-1

>  <URL> (825)
http://selleckchem.com/products/geniposidic-acid.html

$$$$
Gliclazide.cdx
csChFnd80/01132616052D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9532    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    3.2685    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.1900    4.4810    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8206    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2594    3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4057    4.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1268    5.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 12  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (826)
983

>  <Formula> (826)
C15H21N3O3S

>  <MolWeight> (826)
323.41054

>  <Cat> (826)
S2601

>  <Name> (826)
Gliclazide

>  <Synonyms> (826)
S1702, SE1702

>  <Target> (826)
Potassium Channel

>  <Form> (826)
free base

>  <CAS> (826)
21187-98-4

>  <URL> (826)
http://selleckchem.com/products/gliclazide-diamicron.html

$$$$
Quinapril hydrochloride.cdx
csChFnd80/01132616052D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3073    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9994    2.4354    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  9 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 13  1  0  0  0  0
 20 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 23  1  0  0  0  0
 11 32  1  1  0  0  0
M  END
>  <Mol_ID> (827)
986

>  <Formula> (827)
C25H31ClN2O5

>  <MolWeight> (827)
474.97704

>  <Cat> (827)
S2581

>  <Name> (827)
Quinapril HCl

>  <Synonyms> (827)
CI-906, PD-109452-2

>  <Target> (827)
RAAS

>  <Form> (827)
Hydrochloride

>  <CAS> (827)
82586-55-8

>  <URL> (827)
http://selleckchem.com/products/quinapril-hydrochloride-accupril.html

$$$$
Scopine.cdx
csChFnd80/01132616052D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.1048    2.6731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8018    2.1613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4001    3.4272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6833    3.9859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1048    5.4372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    3.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127    2.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230    1.1427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156    4.7931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114    1.2778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5237    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    4.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    6.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  6  0  0  0
  2 11  1  6  0  0  0
  1 12  1  1  0  0  0
  8 13  1  6  0  0  0
  4 14  1  6  0  0  0
  5 15  1  0  0  0  0
M  END
>  <Mol_ID> (828)
987

>  <Formula> (828)
C8H13NO2

>  <MolWeight> (828)
155.19432

>  <Cat> (828)
S2545

>  <Name> (828)
Scopine

>  <Synonyms> (828)
6,7-Epoxytropine

>  <Target> (828)
Adrenergic Receptor

>  <Form> (828)
free base

>  <CAS> (828)
498-45-3

>  <URL> (828)
http://selleckchem.com/products/scopine.html

$$$$
Captopril.cdx
csChFnd80/01132616052D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.8903    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3229    3.5575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6544    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229    1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    5.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  1  0  0  0
 11 14  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
>  <Mol_ID> (829)
989

>  <Formula> (829)
C9H15NO3S

>  <MolWeight> (829)
217.2853

>  <Cat> (829)
S2051

>  <Name> (829)
Captopril

>  <Synonyms> (829)
SQ 14225,Capoten

>  <Target> (829)
ACE,RAAS

>  <Form> (829)
free base

>  <CAS> (829)
62571-86-2

>  <URL> (829)
http://selleckchem.com/products/captopril-capoten.html

$$$$
Cyproterone acetate.cdx
csChFnd80/01132616052D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4225    6.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  7 18  1  0  0  0  0
  2 19  2  0  0  0  0
  1 20  1  6  0  0  0
  6 20  1  6  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
  5 23  1  1  0  0  0
  9 24  1  1  0  0  0
 12 25  1  1  0  0  0
 17 26  1  1  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 17 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (830)
991

>  <Formula> (830)
C24H29ClO4

>  <MolWeight> (830)
416.93766

>  <Cat> (830)
S2042

>  <Name> (830)
Cyproterone Acetate

>  <Synonyms> (830)
N/A

>  <Target> (830)
Androgen Receptor

>  <Form> (830)
free base

>  <CAS> (830)
427-51-0

>  <URL> (830)
http://selleckchem.com/products/cyproterone-acetate.html

$$$$
Cytidine.cdx
csChFnd80/01132616052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.3789    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5914    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5914    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8917    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6550    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0244    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5675    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  1  0  0  0  0
  9  2  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 12 15  1  6  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (831)
992

>  <Formula> (831)
C9H13N3O5

>  <MolWeight> (831)
243.21662

>  <Cat> (831)
S2053

>  <Name> (831)
Cytidine

>  <Synonyms> (831)
N/A

>  <Target> (831)
Nucleoside Analog/Antimetabolite

>  <Form> (831)
free base

>  <CAS> (831)
65-46-3

>  <URL> (831)
http://selleckchem.com/products/cytidine.html

$$$$
Doxifluridine.cdx
csChFnd80/01132616052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.6637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3571    5.8761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9877    5.5850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4446    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    6.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    7.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 10  5  1  1  0  0  0
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 11 12  1  0  0  0  0
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 14 16  1  6  0  0  0
 13 17  1  6  0  0  0
M  END
>  <Mol_ID> (832)
993

>  <Formula> (832)
C9H11FN2O5

>  <MolWeight> (832)
246.1924432

>  <Cat> (832)
S2045

>  <Name> (832)
Doxifluridine

>  <Synonyms> (832)
5'-DFUR, AMC 0101

>  <Target> (832)
Phosphorylase

>  <Form> (832)
free base

>  <CAS> (832)
3094-09-5

>  <URL> (832)
http://selleckchem.com/products/doxifluridine.html

$$$$
Gimeracil.cdx
csChFnd80/01132616052D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (833)
994

>  <Formula> (833)
C5H4ClNO2

>  <MolWeight> (833)
145.54376

>  <Cat> (833)
S2055

>  <Name> (833)
Gimeracil

>  <Synonyms> (833)
N/A

>  <Target> (833)
Dehydrogenase

>  <Form> (833)
free base

>  <CAS> (833)
103766-25-2

>  <URL> (833)
http://selleckchem.com/products/gimeracil.html

$$$$
ML133 HCL.cdx
csChFnd80/01132616052D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    4.2456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    2.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (834)
997

>  <Formula> (834)
C19H20ClNO

>  <MolWeight> (834)
313.8212

>  <Cat> (834)
S2825

>  <Name> (834)
ML133 HCl

>  <Synonyms> (834)
N/A

>  <Target> (834)
Potassium Channel

>  <Form> (834)
Hydrochloride

>  <CAS> (834)
1222781-70-5

>  <URL> (834)
http://selleckchem.com/products/Ml-133-hcl.html

$$$$
CP 673451.cdx
csChFnd80/01132616052D

 31 35  0  0  0  0  0  0  0  0999 V2000
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    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
  8 22  1  0  0  0  0
 22 24  1  0  0  0  0
 24 23  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 30 31  1  0  0  0  0
  3 27  1  0  0  0  0
M  END
>  <Mol_ID> (835)
998

>  <Formula> (835)
C24H27N5O2

>  <MolWeight> (835)
417.50348

>  <Cat> (835)
S1536

>  <Name> (835)
CP-673451

>  <Synonyms> (835)
N/A

>  <Target> (835)
PDGFR

>  <Form> (835)
free base

>  <CAS> (835)
343787-29-1

>  <URL> (835)
http://selleckchem.com/products/CP-673451.html

$$$$
LY2811376.cdx
csChFnd80/01132616052D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9038    1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 15 11  1  6  0  0  0
 15 21  1  1  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (836)
999

>  <Formula> (836)
C15H14F2N4S

>  <MolWeight> (836)
320.3602664

>  <Cat> (836)
S1528

>  <Name> (836)
LY2811376

>  <Synonyms> (836)
N/A

>  <Target> (836)
BACE,Beta Amyloid

>  <Form> (836)
free base

>  <CAS> (836)
1194044-20-6

>  <URL> (836)
http://selleckchem.com/products/LY2811376.html

$$$$
Thalidomide.cdx
csChFnd80/01132616052D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.4229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 19  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (837)
1000

>  <Formula> (837)
C13H10N2O4

>  <MolWeight> (837)
258.2295

>  <Cat> (837)
S1193

>  <Name> (837)
Thalidomide (K17)

>  <Synonyms> (837)
K17

>  <Target> (837)
E3 Ligase ,E3 ligase Ligand,TNF-alpha

>  <Form> (837)
free base

>  <CAS> (837)
50-35-1

>  <URL> (837)
http://selleckchem.com/products/Thalidomide.html

$$$$
Finasteride.cdx
csChFnd80/01132616052D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328    6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3977    6.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4995   10.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    9.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  4 29  1  6  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
M  END
>  <Mol_ID> (838)
1001

>  <Formula> (838)
C23H36N2O2

>  <MolWeight> (838)
372.54414

>  <Cat> (838)
S1197

>  <Name> (838)
Finasteride

>  <Synonyms> (838)
MK-906

>  <Target> (838)
5-alpha Reductase

>  <Form> (838)
free base

>  <CAS> (838)
98319-26-7

>  <URL> (838)
http://selleckchem.com/products/Finasteride.html

$$$$
Bisoprolol Fumarate.cdx
csChFnd80/01132616052D

 31 30  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7701    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5262    1.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5262    2.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7386    3.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7386    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9511    5.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9511    6.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1635    4.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3138    3.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 25 31  2  0  0  0  0
M  END
>  <Mol_ID> (839)
1002

>  <Formula> (839)
C22H35NO8

>  <MolWeight> (839)
441.5152

>  <Cat> (839)
S1206

>  <Name> (839)
Bisoprolol fumarate

>  <Synonyms> (839)
EMD33512

>  <Target> (839)
Adrenergic Receptor

>  <Form> (839)
fumarate

>  <CAS> (839)
104344-23-2

>  <URL> (839)
http://selleckchem.com/products/Bisoprolol-Fumarate.html

$$$$
Dacarbazine.cdx
csChFnd80/01132616052D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    0.7742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    1.1365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811    2.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    0.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (840)
1003

>  <Formula> (840)
C6H10N6O

>  <MolWeight> (840)
182.1832

>  <Cat> (840)
S1221

>  <Name> (840)
Dacarbazine (NSC-45388)

>  <Synonyms> (840)
DTIC-Dome, Imidazole Carboxamide,NSC-45388

>  <Target> (840)
Antineoplastic and Immunosuppressive Antibiotics,DNA/RNA Synthesis

>  <Form> (840)
free base

>  <CAS> (840)
4342-03-4

>  <URL> (840)
http://selleckchem.com/products/Dacarbazine.html

$$$$
Acarbose.cdx
csChFnd80/01132616052D

 44 47  0  0  0  0  0  0  0  0999 V2000
    3.6289    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6827    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8951    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8951    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    9.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3158    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3158    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1033    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8909    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5240    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    9.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9827    6.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  1  8  1  6  0  0  0
  3  9  1  6  0  0  0
 10  7  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  6 16  1  1  0  0  0
  2 17  1  1  0  0  0
 18  8  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  6  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 23 28  1  6  0  0  0
 11 29  1  1  0  0  0
 15 30  1  1  0  0  0
 30 31  1  0  0  0  0
 12 32  1  6  0  0  0
 13 33  1  6  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 36 40  1  6  0  0  0
 37 41  1  1  0  0  0
 35 42  1  1  0  0  0
 39 43  1  1  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Mol_ID> (841)
1006

>  <Formula> (841)
C25H43NO18

>  <MolWeight> (841)
645.60482

>  <Cat> (841)
S1271

>  <Name> (841)
Acarbose

>  <Synonyms> (841)
BAY g 5421,Prandase, Precose, Glucobay, Bay-g 5421

>  <Target> (841)
Carbohydrate Metabolism

>  <Form> (841)
free base

>  <CAS> (841)
56180-94-0

>  <URL> (841)
http://selleckchem.com/products/Acarbose.html

$$$$
ALPHACAINE (lidocaine).cdx
csChFnd80/01132616052D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (842)
1007

>  <Formula> (842)
C14H22N2O

>  <MolWeight> (842)
234.33728

>  <Cat> (842)
S1357

>  <Name> (842)
Lidocaine

>  <Synonyms> (842)
Alphacaine

>  <Target> (842)
Histamine Receptor

>  <Form> (842)
Free Base

>  <CAS> (842)
137-58-6

>  <URL> (842)
http://selleckchem.com/products/Lidocaine.html

$$$$
Tioxolone.cdx
csChFnd80/01132616052D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (843)
1009

>  <Formula> (843)
C7H4O3S

>  <MolWeight> (843)
168.16986

>  <Cat> (843)
S2603

>  <Name> (843)
Tioxolone

>  <Synonyms> (843)
Thioxolone

>  <Target> (843)
Carbonic Anhydrase

>  <Form> (843)
free base

>  <CAS> (843)
4991-65-5

>  <URL> (843)
http://selleckchem.com/products/tioxolone.html

$$$$
PHA.cdx
csChFnd80/01132616052D

 16 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2488    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9488    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2488    5.6934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513    6.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (844)
1011

>  <Formula> (844)
C12H11N3O

>  <MolWeight> (844)
213.23524

>  <Cat> (844)
S2742

>  <Name> (844)
PHA-767491 HCl

>  <Synonyms> (844)
CAY10572, NMS 1116354

>  <Target> (844)
CDK

>  <Form> (844)
HCl

>  <CAS> (844)
942425-68-5

>  <URL> (844)
http://selleckchem.com/products/pha-767491.html

$$$$
Betaxolol hydrochloride.cdx
csChFnd80/01132616052D

 23 23  0  0  0  0  0  0  0  0999 V2000
    7.5076    2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6076    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8076    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027    3.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1003    2.5417    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.7979    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    3.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8954    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2906    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    6.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7979    1.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.9624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5236    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
>  <Mol_ID> (845)
1012

>  <Formula> (845)
C18H30ClNO3

>  <MolWeight> (845)
343.8887

>  <Cat> (845)
S1827

>  <Name> (845)
Betaxolol HCl

>  <Synonyms> (845)
SL 75212 HCl

>  <Target> (845)
Adrenergic Receptor

>  <Form> (845)
Hydrochloride

>  <CAS> (845)
63659-19-8

>  <URL> (845)
http://selleckchem.com/products/betaxolol-hydrochloride-betoptic.html

$$$$
Sodium salicylate.cdx
csChFnd80/01132616052D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (846)
1013

>  <Formula> (846)
C7H6NaO3

>  <MolWeight> (846)
161.11051

>  <Cat> (846)
S3137

>  <Name> (846)
Sodium salicylate

>  <Synonyms> (846)
2-Hydroxybenzoic acid Sodium salt,Salicylic acid Sodium salt

>  <Target> (846)
NF-¦ÊB

>  <Form> (846)
sodium salt

>  <CAS> (846)
54-21-7

>  <URL> (846)
http://selleckchem.com/products/sodium-salicylate.html

$$$$
Sulfamerazine.cdx
csChFnd80/01132616052D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  4 18  1  0  0  0  0
M  END
>  <Mol_ID> (847)
1014

>  <Formula> (847)
C11H12N4O2S

>  <MolWeight> (847)
264.30358

>  <Cat> (847)
S3132

>  <Name> (847)
Sulfamerazine

>  <Synonyms> (847)
RP 2632,sulphamerazine

>  <Target> (847)
Bacterial

>  <Form> (847)
free base

>  <CAS> (847)
127-79-7

>  <URL> (847)
http://selleckchem.com/products/sulfamerazine.html

$$$$
TPCA-1.cdx
csChFnd80/01132616052D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    2.2306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    6.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238    4.6274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8558    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482    4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    2.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9947    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    2.6856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 12 15  1  0  0  0  0
  4  9  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 16 17  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (848)
1016

>  <Formula> (848)
C12H10FN3O2S

>  <MolWeight> (848)
279.2901032

>  <Cat> (848)
S2824

>  <Name> (848)
TPCA-1

>  <Synonyms> (848)
GW683965

>  <Target> (848)
Apoptosis related,I¦ÊB/IKK,NF-¦ÊB,STAT

>  <Form> (848)
free base

>  <CAS> (848)
507475-17-4

>  <URL> (848)
http://selleckchem.com/products/tpca-1.html

$$$$
Trimethoprim.cdx
csChFnd80/01132616052D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 14 16  1  0  0  0  0
 18 19  1  0  0  0  0
 13 18  1  0  0  0  0
 20 21  1  0  0  0  0
 12 20  1  0  0  0  0
  9 10  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (849)
1017

>  <Formula> (849)
C14H18N4O3

>  <MolWeight> (849)
290.31772

>  <Cat> (849)
S3129

>  <Name> (849)
Trimethoprim

>  <Synonyms> (849)
BW 56-72, NIH 204, NSC-106568

>  <Target> (849)
Antibiotics,Bacterial,DHFR

>  <Form> (849)
free base

>  <CAS> (849)
738-70-5

>  <URL> (849)
http://selleckchem.com/products/trimethoprim.html

$$$$
Estradiol Valerate.cdx
csChFnd80/01132616052D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    8.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6430    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
  9 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
M  END
>  <Mol_ID> (850)
1019

>  <Formula> (850)
C23H32O3

>  <MolWeight> (850)
356.49838

>  <Cat> (850)
S3149

>  <Name> (850)
Estradiol valerate

>  <Synonyms> (850)
E2V

>  <Target> (850)
Estrogen/progestogen Receptor

>  <Form> (850)
free base

>  <CAS> (850)
979-32-8

>  <URL> (850)
http://selleckchem.com/products/estradiol-valerate.html

$$$$
Gliquidone.cdx
csChFnd80/01132616052D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.4000   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   14.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   15.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212    2.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213    4.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   15.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   17.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   18.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   19.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   20.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497   19.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (851)
1021

>  <Formula> (851)
C27H33N3O6S

>  <MolWeight> (851)
527.63242

>  <Cat> (851)
S3151

>  <Name> (851)
Gliquidone

>  <Synonyms> (851)
Glurenorm,AR-DF 26

>  <Target> (851)
Potassium Channel

>  <Form> (851)
free base

>  <CAS> (851)
33342-05-1

>  <URL> (851)
http://selleckchem.com/products/gliquidone.html

$$$$
Tylosin tartrate.cdx
csChFnd80/01132616052D

 76 78  0  0  0  0  0  0  0  0999 V2000
    7.2578   11.3182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    9.9182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (852)
1024

>  <Formula> (852)
C50H83NO23

>  <MolWeight> (852)
1066.18692

>  <Cat> (852)
S3162

>  <Name> (852)
Tylosin tartrate

>  <Synonyms> (852)
N/A

>  <Target> (852)
Antibiotics,Antibiotics for Mammalian Cell Culture

>  <Form> (852)
Tartrate

>  <CAS> (852)
74610-55-2

>  <URL> (852)
http://selleckchem.com/products/tylosin-tartrate.html

$$$$
Betahistine dihydrochloride.cdx
csChFnd80/01132616052D

 12 10  0  0  0  0  0  0  0  0999 V2000
   22.3586    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3586    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5710    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7835    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7835    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5710    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9337    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7213    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5089    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2178    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.8178    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (853)
1026

>  <Formula> (853)
C8H14Cl2N2

>  <MolWeight> (853)
209.11616

>  <Cat> (853)
S3176

>  <Name> (853)
Betahistine 2HCl

>  <Synonyms> (853)
PT-9

>  <Target> (853)
Histamine Receptor

>  <Form> (853)
2HCl

>  <CAS> (853)
5579-84-0

>  <URL> (853)
http://selleckchem.com/products/betahistine-dihydrochloride.html

$$$$
Brinzolamide.cdx
csChFnd80/01132616052D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.3834    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (854)
1027

>  <Formula> (854)
C12H21N3O5S3

>  <MolWeight> (854)
383.50724

>  <Cat> (854)
S3178

>  <Name> (854)
Brinzolamide

>  <Synonyms> (854)
AL-4862

>  <Target> (854)
Carbonic Anhydrase

>  <Form> (854)
free base

>  <CAS> (854)
138890-62-7

>  <URL> (854)
http://selleckchem.com/products/brinzolamide.html

$$$$
Eletriptan hydrobromide.cdx
csChFnd80/01132616052D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.0549    1.8803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5988    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    1.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863    2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0237    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2361    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4485    4.4129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1485    3.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485    5.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6610    5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8734    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0858    5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0858    6.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8734    7.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6610    6.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    5.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    7.0471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    5.7681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    6.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    8.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0101    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 12 15  1  0  0  0  0
 11 12  1  0  0  0  0
  6 10  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 21  1  1  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (855)
1029

>  <Formula> (855)
C22H27BrN2O2S

>  <MolWeight> (855)
463.43098

>  <Cat> (855)
S3180

>  <Name> (855)
Eletriptan HBr

>  <Synonyms> (855)
UK-116044

>  <Target> (855)
5-HT Receptor

>  <Form> (855)
HBr

>  <CAS> (855)
177834-92-3

>  <URL> (855)
http://selleckchem.com/products/eletriptan-hydrobromide.html

$$$$
Flumequine.cdx
csChFnd80/01132616052D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8487    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    4.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    2.8017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    2.1017    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2114    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    7.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    7.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    4.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    0.0015    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
  1 11  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
  2 17  2  0  0  0  0
  6 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
>  <Mol_ID> (856)
1030

>  <Formula> (856)
C14H12FNO3

>  <MolWeight> (856)
261.2483832

>  <Cat> (856)
S3181

>  <Name> (856)
Flumequine

>  <Synonyms> (856)
R-802

>  <Target> (856)
Topoisomerase

>  <Form> (856)
free base

>  <CAS> (856)
42835-25-6

>  <URL> (856)
http://selleckchem.com/products/flumequine.html

$$$$
Azlocillin sodium salt.cdx
csChFnd80/01132616052D

 33 35  0  0  0  0  0  0  0  0999 V2000
    5.8899    6.2769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9632    4.8789    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6562    4.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752    5.4651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377    6.6393    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9000    7.9916    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2523    7.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1374    4.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0641    2.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3498    4.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    9.2040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   10.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   10.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   11.6289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8000   11.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   12.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   12.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   12.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   12.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   11.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306   15.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4710   16.2695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6834   15.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3923   14.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   14.0538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612   15.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4647    8.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918    3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6651    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  1  5  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 15  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 22 28  1  0  0  0  0
 21 22  1  0  0  0  0
 14 21  1  1  0  0  0
 11 12  1  0  0  0  0
  6 11  1  0  0  0  0
  7 30  2  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
M  END
>  <Mol_ID> (857)
1032

>  <Formula> (857)
C20H23N5NaO6S

>  <MolWeight> (857)
484.48129

>  <Cat> (857)
S3195

>  <Name> (857)
Azlocillin sodium salt

>  <Synonyms> (857)
N/A

>  <Target> (857)
Bacterial

>  <Form> (857)
Sodium Salt

>  <CAS> (857)
37091-65-9

>  <URL> (857)
http://selleckchem.com/products/azlocillin-sodium-salt.html

$$$$
Trifluoperazine dihydrochloride.cdx
csChFnd80/01132616052D

 30 31  0  0  0  0  0  0  0  0999 V2000
   16.3629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0629    6.0622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4629    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2629    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4629    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0629    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0505    1.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4753    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5629    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6629    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4629    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2574    3.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8574    3.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
  1 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  2 15  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 21 22  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (858)
1033

>  <Formula> (858)
C21H26Cl2F3N3S

>  <MolWeight> (858)
480.4174496

>  <Cat> (858)
S3201

>  <Name> (858)
Trifluoperazine 2HCl

>  <Synonyms> (858)
SKF5019

>  <Target> (858)
Dopamine Receptor

>  <Form> (858)
2HCl

>  <CAS> (858)
440-17-5

>  <URL> (858)
http://selleckchem.com/products/trifluoperazine-dihydrochloride.html

$$$$
Adrenalone hydrochloride.cdx
csChFnd80/01132616052D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.3000    1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.7302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  6 13  2  0  0  0  0
M  END
>  <Mol_ID> (859)
1034

>  <Formula> (859)
C9H12ClNO3

>  <MolWeight> (859)
217.64948

>  <Cat> (859)
S3185

>  <Name> (859)
Adrenalone HCl

>  <Synonyms> (859)
N/A

>  <Target> (859)
Adrenergic Receptor

>  <Form> (859)
HCl

>  <CAS> (859)
62-13-5

>  <URL> (859)
http://selleckchem.com/products/adrenalone-hcl.html

$$$$
Azacyclonol.cdx
csChFnd80/01132616052D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.2000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (860)
1035

>  <Formula> (860)
C18H21NO

>  <MolWeight> (860)
267.36544

>  <Cat> (860)
S3196

>  <Name> (860)
Azacyclonol

>  <Synonyms> (860)
MER 17, MDL 4829

>  <Target> (860)
5-HT Receptor

>  <Form> (860)
free base

>  <CAS> (860)
115-46-8

>  <URL> (860)
http://selleckchem.com/products/azacyclonol.html

$$$$
Triflusal.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (861)
1037

>  <Formula> (861)
C10H7F3O4

>  <MolWeight> (861)
248.1553896

>  <Cat> (861)
S3200

>  <Name> (861)
Triflusal

>  <Synonyms> (861)
UR1501

>  <Target> (861)
COX

>  <Form> (861)
free base

>  <CAS> (861)
322-79-2

>  <URL> (861)
http://selleckchem.com/products/triflusal.html

$$$$
AZD 6482.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (862)
1038

>  <Formula> (862)
C22H24N4O4

>  <MolWeight> (862)
408.45036

>  <Cat> (862)
S1462

>  <Name> (862)
AZD6482

>  <Synonyms> (862)
KIN-193

>  <Target> (862)
PI3K

>  <Form> (862)
free base

>  <CAS> (862)
1173900-33-8

>  <URL> (862)
http://selleckchem.com/products/azd6482.html

$$$$
Varlitinib(ARRY-334543).cdx
csChFnd80/01132616052D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (863)
1039

>  <Formula> (863)
C22H19ClN6O2S

>  <MolWeight> (863)
466.94326

>  <Cat> (863)
S2755

>  <Name> (863)
Varlitinib

>  <Synonyms> (863)
ARRY334543

>  <Target> (863)
EGFR

>  <Form> (863)
free base

>  <CAS> (863)
845272-21-1

>  <URL> (863)
http://selleckchem.com/products/arry334543.html

$$$$
Xylazine HCl.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (864)
1040

>  <Formula> (864)
C12H17ClN2S

>  <MolWeight> (864)
256.79478

>  <Cat> (864)
S2516

>  <Name> (864)
Xylazine HCl

>  <Synonyms> (864)
BAY 1470 hydrochloride

>  <Target> (864)
Adrenergic Receptor

>  <Form> (864)
Hydrochloride

>  <CAS> (864)
23076-35-9

>  <URL> (864)
http://selleckchem.com/products/Xylazine(Rompun).html

$$$$
Moclobemide.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (865)
1042

>  <Formula> (865)
C13H17ClN2O2

>  <MolWeight> (865)
268.73928

>  <Cat> (865)
S3212

>  <Name> (865)
Moclobemide (Ro 111163)

>  <Synonyms> (865)
N/A

>  <Target> (865)
MAO

>  <Form> (865)
free base

>  <CAS> (865)
71320-77-9

>  <URL> (865)
http://selleckchem.com/products/moclobemide.html

$$$$
Tideglusib.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (866)
1043

>  <Formula> (866)
C19H14N2O2S

>  <MolWeight> (866)
334.39166

>  <Cat> (866)
S2823

>  <Name> (866)
Tideglusib (NP031112)

>  <Synonyms> (866)
NP-12

>  <Target> (866)
COVID-19,GSK-3

>  <Form> (866)
free base

>  <CAS> (866)
865854-05-3

>  <URL> (866)
http://selleckchem.com/products/tideglusib.html

$$$$
ARN-509.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (867)
1044

>  <Formula> (867)
C21H15F4N5O2S

>  <MolWeight> (867)
477.4347128

>  <Cat> (867)
S2840

>  <Name> (867)
Apalutamide?(ARN-509)

>  <Synonyms> (867)
N/A

>  <Target> (867)
Androgen Receptor

>  <Form> (867)
free base

>  <CAS> (867)
956104-40-8

>  <URL> (867)
http://selleckchem.com/products/arn-509.html

$$$$
Sulfathiazole.cdx
csChFnd80/01132616052D

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1046

>  <Formula> (868)
C9H9N3O2S2

>  <MolWeight> (868)
255.31666

>  <Cat> (868)
S3116

>  <Name> (868)
Sulfathiazole

>  <Synonyms> (868)
N/A

>  <Target> (868)
Anti-infection

>  <Form> (868)
free base

>  <CAS> (868)
72-14-0

>  <URL> (868)
http://selleckchem.com/products/sulfathiazole.html

$$$$
carfilzomib(PR-171).cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (869)
1047

>  <Formula> (869)
C40H57N5O7

>  <MolWeight> (869)
719.90988

>  <Cat> (869)
S2853

>  <Name> (869)
Carfilzomib (PR-171)

>  <Synonyms> (869)
N/A

>  <Target> (869)
Apoptosis related,Autophagy,COVID-19,Proteasome

>  <Form> (869)
free base

>  <CAS> (869)
868540-17-4

>  <URL> (869)
http://selleckchem.com/products/carfilzomib-pr-171.html

$$$$
VIOXX (rofecoxib).cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (870)
1048

>  <Formula> (870)
C17H14O4S

>  <MolWeight> (870)
314.35566

>  <Cat> (870)
S3043

>  <Name> (870)
Rofecoxib

>  <Synonyms> (870)
MK-0966

>  <Target> (870)
COX

>  <Form> (870)
free base

>  <CAS> (870)
162011-90-7

>  <URL> (870)
http://selleckchem.com/products/rofecoxib-vioxx.html

$$$$
Azilsartan.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (871)
1049

>  <Formula> (871)
C25H20N4O5

>  <MolWeight> (871)
456.4501

>  <Cat> (871)
S3046

>  <Name> (871)
Azilsartan

>  <Synonyms> (871)
TAK-536

>  <Target> (871)
Angiotensin Receptor

>  <Form> (871)
free base

>  <CAS> (871)
147403-03-0

>  <URL> (871)
http://selleckchem.com/products/azilsartan-tak-536.html

$$$$
BML-190.cdx
csChFnd80/01132616052D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (872)
1051

>  <Formula> (872)
C23H23ClN2O4

>  <MolWeight> (872)
426.89272

>  <Cat> (872)
S2854

>  <Name> (872)
BML-190

>  <Synonyms> (872)
IMMA

>  <Target> (872)
Cannabinoid Receptor

>  <Form> (872)
free base

>  <CAS> (872)
2854-32-2

>  <URL> (872)
http://selleckchem.com/products/bml-190.html

$$$$
Semaxanib.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (873)
1052

>  <Formula> (873)
C15H14N2O

>  <MolWeight> (873)
238.28446

>  <Cat> (873)
S2845

>  <Name> (873)
Semaxanib (SU5416)

>  <Synonyms> (873)
semaxinib

>  <Target> (873)
VEGFR

>  <Form> (873)
free base

>  <CAS> (873)
204005-46-9

>  <URL> (873)
http://selleckchem.com/products/semaxanib-su5416.html

$$$$
SAR131675.cdx
csChFnd80/01132616052D

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    3.6316    3.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2120    1.6210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (874)
1053

>  <Formula> (874)
C18H22N4O4

>  <MolWeight> (874)
358.39168

>  <Cat> (874)
S2842

>  <Name> (874)
SAR131675

>  <Synonyms> (874)
N/A

>  <Target> (874)
VEGFR

>  <Form> (874)
free base

>  <CAS> (874)
1433953-83-3

>  <URL> (874)
http://selleckchem.com/products/sar131675.html

$$$$
Equol.cdx
csChFnd80/01132616052D

 18 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (875)
1054

>  <Formula> (875)
C15H14O3

>  <MolWeight> (875)
242.26986

>  <Cat> (875)
S2450

>  <Name> (875)
Equol

>  <Synonyms> (875)
N/A

>  <Target> (875)
Estrogen/progestogen Receptor

>  <Form> (875)
free base

>  <CAS> (875)
531-95-3

>  <URL> (875)
http://selleckchem.com/products/equol.html

$$$$
AM251.cdx
csChFnd80/01132616052D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (876)
1056

>  <Formula> (876)
C22H21Cl2IN4O

>  <MolWeight> (876)
555.23881

>  <Cat> (876)
S2819

>  <Name> (876)
AM251

>  <Synonyms> (876)
N/A

>  <Target> (876)
Cannabinoid Receptor

>  <Form> (876)
free base

>  <CAS> (876)
183232-66-8

>  <URL> (876)
http://selleckchem.com/products/am251.html

$$$$
StemRegenin 1.cdx
csChFnd80/01132616052D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (877)
1057

>  <Formula> (877)
C24H23N5OS

>  <MolWeight> (877)
429.53732

>  <Cat> (877)
S2858

>  <Name> (877)
StemRegenin 1 (SR1)

>  <Synonyms> (877)
N/A

>  <Target> (877)
AhR

>  <Form> (877)
free base

>  <CAS> (877)
1227633-49-9

>  <URL> (877)
http://selleckchem.com/products/stemRegenin-1.html

$$$$
Otilonium Bromide.cdx
csChFnd80/01132616052D

 36 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (878)
1058

>  <Formula> (878)
C29H43BrN2O4

>  <MolWeight> (878)
563.56672

>  <Cat> (878)
S3047

>  <Name> (878)
Otilonium Bromide

>  <Synonyms> (878)
N/A

>  <Target> (878)
AChR

>  <Form> (878)
quaternary-N bromide salt

>  <CAS> (878)
26095-59-0

>  <URL> (878)
http://selleckchem.com/products/otilonium-bromide.html

$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (879)
1059

>  <Formula> (879)
C9H12ClN3O4

>  <MolWeight> (879)
261.66228

>  <Cat> (879)
S1973

>  <Name> (879)
Cyclocytidine HCl

>  <Synonyms> (879)
NSC 145668 HCl

>  <Target> (879)
DNA/RNA Synthesis

>  <Form> (879)
Hydrochloride

>  <CAS> (879)
10212-25-6

>  <URL> (879)
http://selleckchem.com/products/cyclocytidine-hcl.html

$$$$
IMD0354.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (880)
1060

>  <Formula> (880)
C15H8ClF6NO2

>  <MolWeight> (880)
383.6729392

>  <Cat> (880)
S2864

>  <Name> (880)
IMD 0354

>  <Synonyms> (880)
IKK2 Inhibitor V

>  <Target> (880)
I¦ÊB/IKK

>  <Form> (880)
free base

>  <CAS> (880)
978-62-1

>  <URL> (880)
http://selleckchem.com/products/imd-0354.html

$$$$
ML130.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (881)
1061

>  <Formula> (881)
C14H13N3O2S

>  <MolWeight> (881)
287.33692

>  <Cat> (881)
S2863

>  <Name> (881)
Nodinitib-1

>  <Synonyms> (881)
ML130

>  <Target> (881)
NOD

>  <Form> (881)
free base

>  <CAS> (881)
799264-47-4

>  <URL> (881)
http://selleckchem.com/products/ml130.html

$$$$
T0070907.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (882)
1062

>  <Formula> (882)
C12H8ClN3O3

>  <MolWeight> (882)
277.66322

>  <Cat> (882)
S2871

>  <Name> (882)
T0070907

>  <Synonyms> (882)
N/A

>  <Target> (882)
DNA-PK,PPAR,RAD51

>  <Form> (882)
free base

>  <CAS> (882)
313516-66-4

>  <URL> (882)
http://selleckchem.com/products/t0070907.html

$$$$
E7050.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (883)
1063

>  <Formula> (883)
C33H37F2N7O4

>  <MolWeight> (883)
633.6881864

>  <Cat> (883)
S2859

>  <Name> (883)
Golvatinib (E7050)

>  <Synonyms> (883)
N/A

>  <Target> (883)
c-Met,VEGFR

>  <Form> (883)
free base

>  <CAS> (883)
928037-13-2

>  <URL> (883)
http://selleckchem.com/products/golvatinib-e7050.html

$$$$
WHI-P154.cdx
csChFnd80/01132616052D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.9000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 10  2  0  0  0  0
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 11 12  1  0  0  0  0
  8 11  1  0  0  0  0
 13 14  1  0  0  0  0
  7 13  1  0  0  0  0
 16 17  1  0  0  0  0
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 19 20  2  0  0  0  0
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 15 16  1  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (884)
1065

>  <Formula> (884)
C16H14BrN3O3

>  <MolWeight> (884)
376.20466

>  <Cat> (884)
S2867

>  <Name> (884)
WHI-P154

>  <Synonyms> (884)
N/A

>  <Target> (884)
EGFR,JAK

>  <Form> (884)
free base

>  <CAS> (884)
211555-04-3

>  <URL> (884)
http://selleckchem.com/products/whi-p154.html

$$$$
Alverine citrate.cdx
csChFnd80/01132616052D

 34 34  0  0  0  0  0  0  0  0999 V2000
   10.9119    7.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    7.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    6.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
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 31 32  2  0  0  0  0
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 24 31  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
>  <Mol_ID> (885)
1067

>  <Formula> (885)
C26H35NO7

>  <MolWeight> (885)
473.5586

>  <Cat> (885)
S3054

>  <Name> (885)
Alverine Citrate

>  <Synonyms> (885)
NSC 35459

>  <Target> (885)
5-HT Receptor

>  <Form> (885)
Citrate

>  <CAS> (885)
5560-59-8

>  <URL> (885)
http://selleckchem.com/products/alverine-citrate.html

$$$$
Forskolin.cdx
csChFnd80/01132616052D

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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 10  5  1  0  0  0  0
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 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (886)
1069

>  <Formula> (886)
C22H34O7

>  <MolWeight> (886)
410.50116

>  <Cat> (886)
S2449

>  <Name> (886)
Colforsin

>  <Synonyms> (886)
Forskolin, HL 362, Coleonol

>  <Target> (886)
Autophagy,cAMP,FXR

>  <Form> (886)
free base

>  <CAS> (886)
66575-29-9

>  <URL> (886)
http://selleckchem.com/products/forskolin.html

$$$$
Chlorhexidine Hydrochloride.cdx
csChFnd80/01132616052D

 36 35  0  0  0  0  0  0  0  0999 V2000
   15.2972    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5097    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   23.7843    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9967    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 27  1  0  0  0  0
 18 21  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
 31 34  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
>  <Mol_ID> (887)
1070

>  <Formula> (887)
C22H32Cl4N10

>  <MolWeight> (887)
578.36848

>  <Cat> (887)
S3067

>  <Name> (887)
Chlorhexidine?2HCl

>  <Synonyms> (887)
NSC-185

>  <Target> (887)
Anti-infection

>  <Form> (887)
HCl

>  <CAS> (887)
3697-42-5

>  <URL> (887)
http://selleckchem.com/products/chlorhexidine-hcl.html

$$$$
Beclomethasone dipropionate.cdx
csChFnd80/01132616052D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7348    6.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013    7.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2324    9.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366    7.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055    6.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2079    1.4477    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5180    5.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7304    6.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7304    7.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9386    5.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9386    3.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 16 30  1  1  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 17 33  1  6  0  0  0
 14 38  1  1  0  0  0
M  END
>  <Mol_ID> (888)
1075

>  <Formula> (888)
C28H37ClO7

>  <MolWeight> (888)
521.04218

>  <Cat> (888)
S3078

>  <Name> (888)
Beclomethasone dipropionate

>  <Synonyms> (888)
Beclometasone dipropionate,Beclovent,Beconase,Vancenase

>  <Target> (888)
Glucocorticoid Receptor

>  <Form> (888)
free base

>  <CAS> (888)
5534-09-8

>  <URL> (888)
http://selleckchem.com/products/beclomethasone-dipropionate.html

$$$$
Acesulfame potassium.cdx
csChFnd80/01132616052D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.5912    2.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    3.0562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    4.4562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    4.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    3.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    6.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    2.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    1.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    0.0000    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (889)
1079

>  <Formula> (889)
C4H5KNO4S

>  <MolWeight> (889)
202.2501

>  <Cat> (889)
S2884

>  <Name> (889)
Acesulfame Potassium

>  <Synonyms> (889)
N/A

>  <Target> (889)
Others

>  <Form> (889)
Potassium Salt

>  <CAS> (889)
55589-62-3

>  <URL> (889)
http://selleckchem.com/products/acesulfame-potassium.html

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/01132616052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (890)
1080

>  <Formula> (890)
C9H10O3

>  <MolWeight> (890)
166.1739

>  <Cat> (890)
S2425

>  <Name> (890)
Apocynin (NSC 2146)

>  <Synonyms> (890)
Acetovanillone, NSC 209524

>  <Target> (890)
NADPH-oxidase

>  <Form> (890)
free base

>  <CAS> (890)
498-02-2

>  <URL> (890)
http://selleckchem.com/products/apocynin-acetovanillone.html

$$$$
Schisandrin B.cdx
csChFnd80/01132616052D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.6194    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    4.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    5.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235    5.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    4.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    5.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    1.1989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9585    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    2.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8637    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    6.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    1.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6780    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6371    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    9.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9810    8.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  6  0  0  0
 18 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  6  0  0  0
 21 28  1  0  0  0  0
 23 24  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (891)
1081

>  <Formula> (891)
C23H28O6

>  <MolWeight> (891)
400.46482

>  <Cat> (891)
S3600

>  <Name> (891)
Schisandrin B (Sch B)

>  <Synonyms> (891)
N/A

>  <Target> (891)
ATM/ATR,P-gp

>  <Form> (891)
free base

>  <CAS> (891)
61281-37-6

>  <URL> (891)
http://selleckchem.com/products/schisandrin-b.html

$$$$
Gambogic acid.cdx
csChFnd80/01132616052D

 46 51  0  0  0  0  0  0  0  0999 V2000
    4.5346    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5362    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    4.2489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7110    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209    5.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7110    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    3.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    2.1731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0705    6.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013    0.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    4.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    7.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1048    5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    7.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    9.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475    6.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907    6.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2475    7.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    3.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    8.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    8.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9717    2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3704    3.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4930    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8958    2.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2007    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4818    4.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    4.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    4.5865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.7236    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 28 39  1  1  0  0  0
  8 40  2  0  0  0  0
  3  5  1  1  0  0  0
 41 42  1  0  0  0  0
 42  1  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
  3 45  1  0  0  0  0
 45 41  1  0  0  0  0
 42 46  1  6  0  0  0
 10 46  1  6  0  0  0
M  END
>  <Mol_ID> (892)
1082

>  <Formula> (892)
C38H44O8

>  <MolWeight> (892)
628.75116

>  <Cat> (892)
S2448

>  <Name> (892)
Gambogic Acid

>  <Synonyms> (892)
Guttatic Acid, Guttic Acid, Beta-Guttiferrin

>  <Target> (892)
Bcl-2,Caspase

>  <Form> (892)
free base

>  <CAS> (892)
2752-65-0

>  <URL> (892)
http://selleckchem.com/products/gambogic-acid.html

$$$$
atovaquone (atavaquone, Mepron).cdx
csChFnd80/01132616052D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8388    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568    4.1919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (893)
1083

>  <Formula> (893)
C22H19ClO3

>  <MolWeight> (893)
366.83746

>  <Cat> (893)
S3079

>  <Name> (893)
Atovaquone

>  <Synonyms> (893)
Atavaquone

>  <Target> (893)
COVID-19,Fungal,Parasite

>  <Form> (893)
free base

>  <CAS> (893)
95233-18-4

>  <URL> (893)
http://selleckchem.com/products/atovaquone-atavaquone.html

$$$$
etravirine (TMC125).cdx
csChFnd80/01132616052D

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.7494    7.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  7  1  1  0  0  0  0
  4  2  2  0  0  0  0
  3  6  2  0  0  0  0
  4  3  1  0  0  0  0
 13  4  1  0  0  0  0
  6  5  1  0  0  0  0
 20  5  1  0  0  0  0
 19  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 18  9  2  0  0  0  0
 27  9  1  0  0  0  0
 17 10  1  0  0  0  0
 28 10  1  0  0  0  0
 11 14  3  0  0  0  0
 12 15  3  0  0  0  0
 22 13  1  0  0  0  0
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 26 22  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (894)
1084

>  <Formula> (894)
C20H15BrN6O

>  <MolWeight> (894)
435.2767

>  <Cat> (894)
S3080

>  <Name> (894)
Etravirine (TMC125)

>  <Synonyms> (894)
R-165335

>  <Target> (894)
Reverse Transcriptase

>  <Form> (894)
free base

>  <CAS> (894)
269055-15-4

>  <URL> (894)
http://selleckchem.com/products/etravirine-tmc125.html

$$$$
U-104.cdx
csChFnd80/01132616052D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 11  5  1  0  0  0  0
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 16  3  1  0  0  0  0
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  9 18  1  0  0  0  0
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 18 20  2  0  0  0  0
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M  END
>  <Mol_ID> (895)
1085

>  <Formula> (895)
C13H12FN3O3S

>  <MolWeight> (895)
309.3160832

>  <Cat> (895)
S2866

>  <Name> (895)
U-104

>  <Synonyms> (895)
MST-104, NSC 213841, SLC-0111, WBI-5111

>  <Target> (895)
Carbonic Anhydrase

>  <Form> (895)
free base

>  <CAS> (895)
178606-66-1

>  <URL> (895)
http://selleckchem.com/products/u-104.html

$$$$
Camostat mesilate.cdx
csChFnd80/01132616052D

 34 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (896)
1087

>  <Formula> (896)
C21H26N4O8S

>  <MolWeight> (896)
494.51814

>  <Cat> (896)
S2874

>  <Name> (896)
Camostat Mesilate

>  <Synonyms> (896)
FOY-305, FOY-S980

>  <Target> (896)
COVID-19,Sodium Channel

>  <Form> (896)
Mesilate

>  <CAS> (896)
59721-29-8

>  <URL> (896)
http://selleckchem.com/products/camostat-mesilate-foy-305.html

$$$$
Rupatadine fumarate.cdx
csChFnd80/01132616052D

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    9.2639   10.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6532   11.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2568   11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4711   10.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817    9.2963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6421   10.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6321    9.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4101    8.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1978    7.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8567    7.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2054    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
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M  END
>  <Mol_ID> (897)
1088

>  <Formula> (897)
C30H30ClN3O4

>  <MolWeight> (897)
532.0299

>  <Cat> (897)
S3052

>  <Name> (897)
Rupatadine Fumarate

>  <Synonyms> (897)
N/A

>  <Target> (897)
Histamine Receptor

>  <Form> (897)
Fumarate

>  <CAS> (897)
182349-12-8

>  <URL> (897)
http://selleckchem.com/products/rupatadine-fumarate.html

$$$$
GW4064.cdx
csChFnd80/01132616052D

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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7152    8.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (898)
1089

>  <Formula> (898)
C28H22Cl3NO4

>  <MolWeight> (898)
542.83758

>  <Cat> (898)
S2782

>  <Name> (898)
GW4064

>  <Synonyms> (898)
N/A

>  <Target> (898)
Autophagy,FXR

>  <Form> (898)
free base

>  <CAS> (898)
278779-30-9

>  <URL> (898)
http://selleckchem.com/products/gw-4064.html

$$$$
VU 0364770.cdx
csChFnd80/01132616052D

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    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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M  END
>  <Mol_ID> (899)
1090

>  <Formula> (899)
C12H9ClN2O

>  <MolWeight> (899)
232.66566

>  <Cat> (899)
S2862

>  <Name> (899)
VU 0364770

>  <Synonyms> (899)
N/A

>  <Target> (899)
GluR

>  <Form> (899)
free base

>  <CAS> (899)
61350-00-3

>  <URL> (899)
http://selleckchem.com/products/vu-0364770.html

$$$$
Guanosine.cdx
csChFnd80/01132616052D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.6199    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    2.8755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0358    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (900)
1091

>  <Formula> (900)
C10H13N5O5

>  <MolWeight> (900)
283.24072

>  <Cat> (900)
S2439

>  <Name> (900)
Guanosine

>  <Synonyms> (900)
N/A

>  <Target> (900)
Nucleoside Analog/Antimetabolite

>  <Form> (900)
free base

>  <CAS> (900)
118-00-3

>  <URL> (900)
http://selleckchem.com/products/guanosine.html

$$$$
IEM 1754 dihydrobroMide.cdx
csChFnd80/01132616052D

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   10.8395    1.8350    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.4395    1.8350    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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 18 12  1  0  0  0  0
M  END
>  <Mol_ID> (901)
1092

>  <Formula> (901)
C16H32Br2N2

>  <MolWeight> (901)
412.24668

>  <Cat> (901)
S2860

>  <Name> (901)
IEM 1754 2HBr

>  <Synonyms> (901)
N/A

>  <Target> (901)
GluR

>  <Form> (901)
DihydrobroMide

>  <CAS> (901)
162831-31-4

>  <URL> (901)
http://selleckchem.com/products/iem-1754-dihydrobromide.html

$$$$
A 205804.cdx
csChFnd80/01132616052D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (902)
1093

>  <Formula> (902)
C15H12N2OS2

>  <MolWeight> (902)
300.39858

>  <Cat> (902)
S2885

>  <Name> (902)
A-205804

>  <Synonyms> (902)
N/A

>  <Target> (902)
Integrin

>  <Form> (902)
free base

>  <CAS> (902)
251992-66-2

>  <URL> (902)
http://selleckchem.com/products/a-205804.html

$$$$
IKK-16.cdx
csChFnd80/01132616052D

 35 40  0  0  0  0  0  0  0  0999 V2000
   12.9671    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2671    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8671    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1671    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8671    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2671    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7720    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1574    6.0538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6284    8.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
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 17 16  1  0  0  0  0
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M  END
>  <Mol_ID> (903)
1094

>  <Formula> (903)
C28H29N5OS

>  <MolWeight> (903)
483.62776

>  <Cat> (903)
S2882

>  <Name> (903)
IKK-16 (IKK Inhibitor VII)

>  <Synonyms> (903)
N/A

>  <Target> (903)
I¦ÊB/IKK,LRRK2

>  <Form> (903)
free base

>  <CAS> (903)
873225-46-8

>  <URL> (903)
http://selleckchem.com/products/ikk-16.html

$$$$
Indacaterol Maleate.cdx
csChFnd80/01132616052D

 37 39  0  0  0  0  0  0  0  0999 V2000
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   10.0531    6.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4779    2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (904)
1095

>  <Formula> (904)
C28H32N2O7

>  <MolWeight> (904)
508.56288

>  <Cat> (904)
S3083

>  <Name> (904)
Indacaterol Maleate

>  <Synonyms> (904)
QAB149

>  <Target> (904)
Adrenergic Receptor

>  <Form> (904)
Maleate

>  <CAS> (904)
753498-25-8

>  <URL> (904)
http://selleckchem.com/products/indacaterol-maleate.html

$$$$
Betulinic acid.cdx
csChFnd80/01132616052D

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  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  3  9  1  0  0  0  0
  3 30  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
 11 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  1  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  6  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 31  1  1  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  6  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 25 36  1  0  0  0  0
 11 37  1  0  0  0  0
M  END
>  <Mol_ID> (905)
1096

>  <Formula> (905)
C30H48O3

>  <MolWeight> (905)
456.70032

>  <Cat> (905)
S3603

>  <Name> (905)
Betulinic acid

>  <Synonyms> (905)
ALS-357, Lupatic acid, Betulic acid

>  <Target> (905)
NF-¦ÊB,Topoisomerase

>  <Form> (905)
free base

>  <CAS> (905)
472-15-1

>  <URL> (905)
http://selleckchem.com/products/betulinic-acid.html

$$$$
Triptolide.cdx
csChFnd80/01132616052D

 27 33  0  0  0  0  0  0  0  0999 V2000
    6.1099    4.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3399    3.6242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1099    5.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8800    3.6242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3399    2.2287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5697    4.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6089    3.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399    6.4242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8800    2.2287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6502    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5697    5.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7560    3.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5872    7.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    3.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7777    6.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8156    5.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7777    7.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    1.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3223    5.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    5.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  1  0  0  0
  6 12  1  0  0  0  0
  6 13  1  1  0  0  0
  8 14  1  6  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  6  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 14  1  6  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
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 22 24  2  0  0  0  0
 22 23  1  0  0  0  0
  3 26  1  1  0  0  0
  1 26  1  1  0  0  0
  4 27  1  1  0  0  0
M  END
>  <Mol_ID> (906)
1097

>  <Formula> (906)
C20H24O6

>  <MolWeight> (906)
360.40096

>  <Cat> (906)
S3604

>  <Name> (906)
Triptolide (PG490)

>  <Synonyms> (906)
NSC 163062

>  <Target> (906)
ADC Cytotoxin,Apoptosis related,HSP (HSP90),MDM2/MDMX,NF-¦ÊB

>  <Form> (906)
free base

>  <CAS> (906)
38748-32-2

>  <URL> (906)
http://selleckchem.com/products/triptolide.html

$$$$
PF-562271.cdx
csChFnd80/01132616052D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8807    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7036    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8807    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1036    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 30  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
>  <Mol_ID> (907)
1098

>  <Formula> (907)
C21H20F3N7O3S

>  <MolWeight> (907)
507.4888096

>  <Cat> (907)
S2890

>  <Name> (907)
PF-562271

>  <Synonyms> (907)
PF-00562271

>  <Target> (907)
CDK,FAK,Pyk2

>  <Form> (907)
free base

>  <CAS> (907)
717907-75-0

>  <URL> (907)
http://selleckchem.com/products/pf-562271.html

$$$$
Pirfenidone.cdx
csChFnd80/01132616052D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.1980    2.4190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0145    2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9943    4.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (908)
1099

>  <Formula> (908)
C12H11NO

>  <MolWeight> (908)
185.22184

>  <Cat> (908)
S2907

>  <Name> (908)
Pirfenidone (S-7701)

>  <Synonyms> (908)
AMR-69

>  <Target> (908)
CCR,TGF-beta/Smad

>  <Form> (908)
free base

>  <CAS> (908)
53179-13-8

>  <URL> (908)
http://selleckchem.com/products/pirfenidone.html

$$$$
Tempol.cdx
csChFnd80/01132616052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.1051    1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    2.5977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017    1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860    0.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051    3.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5977    0.0000 O   0  4  0  0  0  0  0  0  0  0  0  0
    4.2034    2.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017    3.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    5.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860    4.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    2.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8  9  1  0  0  0  0
M  RAD  1   7   2
M  END
>  <Mol_ID> (909)
1100

>  <Formula> (909)
C9H18NO2 *

>  <MolWeight> (909)
172.24472

>  <Cat> (909)
S2910

>  <Name> (909)
Tempol

>  <Synonyms> (909)
4-Hydroxy-TEMPO

>  <Target> (909)
Immunology & Inflammation related

>  <Form> (909)
free base

>  <CAS> (909)
2226-96-2

>  <URL> (909)
http://selleckchem.com/products/tempol-4-hydroxy-tempo.html

$$$$
VU 0361737.cdx
csChFnd80/01132616052D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (910)
1101

>  <Formula> (910)
C13H11ClN2O2

>  <MolWeight> (910)
262.69164

>  <Cat> (910)
S2892

>  <Name> (910)
VU 0361737

>  <Synonyms> (910)
N/A

>  <Target> (910)
GluR

>  <Form> (910)
free base

>  <CAS> (910)
1161205-04-4

>  <URL> (910)
http://selleckchem.com/products/vu-0361737.html

$$$$
GW 441756.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (911)
1102

>  <Formula> (911)
C17H13N3O

>  <MolWeight> (911)
275.30462

>  <Cat> (911)
S2891

>  <Name> (911)
GW441756

>  <Synonyms> (911)
N/A

>  <Target> (911)
Apoptosis related,Caspase,Trk receptor

>  <Form> (911)
free base

>  <CAS> (911)
504433-23-2

>  <URL> (911)
http://selleckchem.com/products/gw-441756.html

$$$$
BI-D1870.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (912)
1103

>  <Formula> (912)
C19H23F2N5O2

>  <MolWeight> (912)
391.4150264

>  <Cat> (912)
S2843

>  <Name> (912)
BI-D1870

>  <Synonyms> (912)
N/A

>  <Target> (912)
Autophagy,ROS,S6 Kinase

>  <Form> (912)
free base

>  <CAS> (912)
501437-28-1

>  <URL> (912)
http://selleckchem.com/products/bi-d1870.html

$$$$
SB 742457.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (913)
1105

>  <Formula> (913)
C19H19N3O2S

>  <MolWeight> (913)
353.43806

>  <Cat> (913)
S2894

>  <Name> (913)
SB742457

>  <Synonyms> (913)
GSK 742457

>  <Target> (913)
5-HT Receptor

>  <Form> (913)
free base

>  <CAS> (913)
607742-69-8

>  <URL> (913)
http://selleckchem.com/products/sb-742457.html

$$$$
Tyrphostin AG 17.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (914)
1106

>  <Formula> (914)
C18H22N2O

>  <MolWeight> (914)
282.38008

>  <Cat> (914)
S2895

>  <Name> (914)
Tyrphostin 9

>  <Synonyms> (914)
SF 6847, RG-50872

>  <Target> (914)
EGFR,PDGFR

>  <Form> (914)
free base

>  <CAS> (914)
10537-47-0

>  <URL> (914)
http://selleckchem.com/products/tyrphostin-9-sf-6847.html

$$$$
ZM323881 HCl.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (915)
1107

>  <Formula> (915)
C22H19ClFN3O2

>  <MolWeight> (915)
411.8565632

>  <Cat> (915)
S2896

>  <Name> (915)
ZM 323881 HCl

>  <Synonyms> (915)
N/A

>  <Target> (915)
VEGFR

>  <Form> (915)
Hydrochloride

>  <CAS> (915)
193000-39-4

>  <URL> (915)
http://selleckchem.com/products/zm-323881-hcl.html

$$$$
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csChFnd80/01132616052D

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CB 676475

>  <Target> (916)
VEGFR

>  <Form> (916)
free base

>  <CAS> (916)
690206-97-4

>  <URL> (916)
http://selleckchem.com/products/zm-306416.html

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CCG 50014.cdx
csChFnd80/01132616052D

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1109

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C16H13FN2O2S

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CCG 50014

>  <Synonyms> (917)
N/A

>  <Target> (917)
RGS

>  <Form> (917)
free base

>  <CAS> (917)
883050-24-6

>  <URL> (917)
http://selleckchem.com/products/ccg-50014.html

$$$$
S-Ruxolitinib.cdx
csChFnd80/01132616052D

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1110

>  <Formula> (918)
C17H18N6

>  <MolWeight> (918)
306.36502

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S2902

>  <Name> (918)
S-Ruxolitinib (INCB018424)

>  <Synonyms> (918)
N/A

>  <Target> (918)
JAK

>  <Form> (918)
free base

>  <CAS> (918)
941685-37-6

>  <URL> (918)
http://selleckchem.com/products/s-ruxolitinib.html

$$$$
JNJ7777120.cdx
csChFnd80/01132616052D

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1112

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C14H16ClN3O

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S2905

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JNJ-7777120

>  <Synonyms> (919)
N/A

>  <Target> (919)
Histamine Receptor

>  <Form> (919)
free base

>  <CAS> (919)
459168-41-3

>  <URL> (919)
http://selleckchem.com/products/jnj-7777120.html

$$$$
4-AMINOHIPPURIC ACID.cdx
csChFnd80/01132616052D

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>  <Formula> (920)
C9H10N2O3

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>  <Cat> (920)
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>  <Name> (920)
4-Aminohippuric Acid

>  <Synonyms> (920)
N/A

>  <Target> (920)
Others

>  <Form> (920)
free base

>  <CAS> (920)
61-78-9

>  <URL> (920)
http://selleckchem.com/products/4-aminohippuric-acid.html

$$$$
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csChFnd80/01132616052D

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    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (921)
1114

>  <Formula> (921)
C23H27Cl2N3O2

>  <MolWeight> (921)
448.38538

>  <Cat> (921)
S1975

>  <Name> (921)
Aripiprazole

>  <Synonyms> (921)
OPC-14597

>  <Target> (921)
5-HT Receptor

>  <Form> (921)
free base

>  <CAS> (921)
129722-12-9

>  <URL> (921)
http://selleckchem.com/products/aripiprazole-abilify.html

$$$$
Almotriptan malate.cdx
csChFnd80/01132616052D

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.8404    4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    3.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    2.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    3.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    5.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    5.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.5014    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    5.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    3.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1240    3.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5968    2.6688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4197    3.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5968    4.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0279    6.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3926    6.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3261    5.5142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8950    4.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6907    5.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5841    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7966    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.5841    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3759    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7966    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2130    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    5.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  5  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (922)
1116

>  <Formula> (922)
C21H31N3O7S

>  <MolWeight> (922)
469.55174

>  <Cat> (922)
S2096

>  <Name> (922)
Almotriptan Malate

>  <Synonyms> (922)
LAS 31416

>  <Target> (922)
5-HT Receptor

>  <Form> (922)
Malate

>  <CAS> (922)
181183-52-8

>  <URL> (922)
http://selleckchem.com/products/almotriptan-malate-axert.html

$$$$
Paroxetine hydrochloride.cdx
csChFnd80/01132616052D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.2123    4.9146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2123    3.5146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4248    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    3.5146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    3.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.7122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4617    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  1  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (923)
1117

>  <Formula> (923)
C19H21ClFNO3

>  <MolWeight> (923)
365.8263432

>  <Cat> (923)
S3005

>  <Name> (923)
Paroxetine HCl

>  <Synonyms> (923)
BRL-29060A, FG-7051

>  <Target> (923)
Serotonin Transporter

>  <Form> (923)
Hydrochloride

>  <CAS> (923)
78246-49-8

>  <URL> (923)
http://selleckchem.com/products/paroxetine-hcl.html

$$$$
Terazosin hydrochloride.cdx
csChFnd80/01132616052D

 31 31  0  0  0  0  0  0  0  0999 V2000
   10.4421    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4421    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8670    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8670    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2296    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2296    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0752    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2876    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5001    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5001    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2876    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0752    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7083    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9165    5.5927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.7083    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0628    4.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4323    3.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1323    5.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1955    6.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3060    1.1326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.3920    3.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9920    3.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (924)
1118

>  <Formula> (924)
C19H30ClN5O6

>  <MolWeight> (924)
459.9244

>  <Cat> (924)
S2059

>  <Name> (924)
Terazosin HCl Dihydrate

>  <Synonyms> (924)
N/A

>  <Target> (924)
Adrenergic Receptor

>  <Form> (924)
HCl & Dihydrate

>  <CAS> (924)
70024-40-7

>  <URL> (924)
http://selleckchem.com/products/terazosin-hydrochloride-hytrin.html

$$$$
Ivabradine hydrocloride.cdx
csChFnd80/01132616052D

 35 37  0  0  0  0  0  0  0  0999 V2000
    8.0762   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   14.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   17.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   19.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7093   17.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   19.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9175   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   14.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5886   13.7147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9497   12.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9632   11.3806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3243   10.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156   11.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3378    9.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989    7.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124    6.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3909    7.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055    6.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488    5.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0387    4.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299    4.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1748    5.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965    4.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    3.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    2.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    2.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (925)
1119

>  <Formula> (925)
C27H37ClN2O5

>  <MolWeight> (925)
505.04608

>  <Cat> (925)
S2086

>  <Name> (925)
Ivabradine HCl

>  <Synonyms> (925)
S 16257-2,S-18982 D6 hydrochloride

>  <Target> (925)
Adrenergic Receptor

>  <Form> (925)
HCl

>  <CAS> (925)
148849-67-6

>  <URL> (925)
http://selleckchem.com/products/ivabradine-hcl-procoralan.html

$$$$
Cisatracurium besylate.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (926)
1122

>  <Formula> (926)
C65H82N2O18S2

>  <MolWeight> (926)
1243.47918

>  <Cat> (926)
S2113

>  <Name> (926)
Cisatracurium Besylate

>  <Synonyms> (926)
51W89

>  <Target> (926)
Adrenergic Receptor

>  <Form> (926)
Besylate

>  <CAS> (926)
96946-42-8

>  <URL> (926)
http://selleckchem.com/products/cisatracurium-besylate-nimbex.html

$$$$
Naltrexone hydrochloride.cdx
csChFnd80/01132616052D

 26 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (927)
1125

>  <Formula> (927)
C20H24ClNO4

>  <MolWeight> (927)
377.86186

>  <Cat> (927)
S2103

>  <Name> (927)
Naltrexone HCl

>  <Synonyms> (927)
PTI-901

>  <Target> (927)
Opioid Receptor

>  <Form> (927)
Hydrochloride

>  <CAS> (927)
16676-29-2

>  <URL> (927)
http://selleckchem.com/products/naltrexone-hcl.html

$$$$
PF477736.cdx
csChFnd80/01132616052D

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1126

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C22H25N7O2

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PF-736, PF-00477736

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Chk

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free base

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952021-60-2

>  <URL> (928)
http://selleckchem.com/products/pf-477736.html

$$$$
GW9662.cdx
csChFnd80/01132616052D

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1127

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C13H9ClN2O3

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276.67516

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GW9662

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TIMTEC-BB SBB006523

>  <Target> (929)
PPAR

>  <Form> (929)
free base

>  <CAS> (929)
22978-25-2

>  <URL> (929)
http://selleckchem.com/products/gw9662.html

$$$$
Go 6983.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (930)
1128

>  <Formula> (930)
C26H26N4O3

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442.50964

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>  <Name> (930)
Go 6983

>  <Synonyms> (930)
GOE 6983, G? 6983

>  <Target> (930)
PKC

>  <Form> (930)
free base

>  <CAS> (930)
133053-19-7

>  <URL> (930)
http://selleckchem.com/products/go-6983.html

$$$$
Dapivirine.cdx
csChFnd80/01132616052D

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1129

>  <Formula> (931)
C20H19N5

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329.39836

>  <Cat> (931)
S2914

>  <Name> (931)
Dapivirine (TMC120)

>  <Synonyms> (931)
N/A

>  <Target> (931)
Reverse Transcriptase

>  <Form> (931)
free base

>  <CAS> (931)
244767-67-7

>  <URL> (931)
http://selleckchem.com/products/dapivirine.html

$$$$
ML 161.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (932)
1130

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C17H17BrN2O2

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361.23308

>  <Cat> (932)
S2916

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931398-72-0

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http://selleckchem.com/products/iox2.html

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free base

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55778-02-4

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Ki16198

>  <Synonyms> (937)
N/A

>  <Target> (937)
LPA Receptor

>  <Form> (937)
free base

>  <CAS> (937)
355025-13-7

>  <URL> (937)
http://selleckchem.com/products/ki16198.html

$$$$
MLN0905.cdx
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MLN0905

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N/A

>  <Target> (938)
PLK

>  <Form> (938)
free base

>  <CAS> (938)
1228960-69-7

>  <URL> (938)
http://selleckchem.com/products/mln0905.html

$$$$
icotinib.cdx
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1138

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BPI-2009H

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EGFR

>  <Form> (939)
free base

>  <CAS> (939)
610798-31-7

>  <URL> (939)
http://selleckchem.com/products/icotinib.html

$$$$
TAK 715.cdx
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>  <Mol_ID> (940)
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p38 MAPK

>  <Form> (940)
free base

>  <CAS> (940)
303162-79-0

>  <URL> (940)
http://selleckchem.com/products/tak-715.html

$$$$
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (941)
1140

>  <Formula> (941)
C10H10N2O2S

>  <MolWeight> (941)
222.2636

>  <Cat> (941)
S2926

>  <Name> (941)
TDZD-8

>  <Synonyms> (941)
NP 01139

>  <Target> (941)
COVID-19,GSK-3

>  <Form> (941)
free base

>  <CAS> (941)
327036-89-5

>  <URL> (941)
http://selleckchem.com/products/tdzd-8.html

$$$$
Melatonin.cdx
csChFnd80/01132616052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.0927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    2.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085    4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295    4.6735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5989    1.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9258    2.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9626    1.2758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2894    1.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3262    0.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5795    3.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (942)
1141

>  <Formula> (942)
C13H16N2O2

>  <MolWeight> (942)
232.27834

>  <Cat> (942)
S1204

>  <Name> (942)
Melatonin (NSC 113928)

>  <Synonyms> (942)
NSC 56423, N-Acetyl-5-methoxytryptamine,NSC 113928,MT

>  <Target> (942)
Apoptosis related,ATF/CREB & c-Fos/c-Jun,Autophagy,COX,Mitophagy,MT Receptor

>  <Form> (942)
free base

>  <CAS> (942)
73-31-4

>  <URL> (942)
http://selleckchem.com/products/Melatonin.html

$$$$
Felbamate.cdx
csChFnd80/01132616052D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (943)
1142

>  <Formula> (943)
C11H14N2O4

>  <MolWeight> (943)
238.23986

>  <Cat> (943)
S1330

>  <Name> (943)
Felbamate

>  <Synonyms> (943)
Felbatol, ADD-03055,W-554

>  <Target> (943)
NMDAR

>  <Form> (943)
free base

>  <CAS> (943)
25451-15-4

>  <URL> (943)
http://selleckchem.com/products/Felbamate.html

$$$$
Fluvoxamine maleate.cdx
csChFnd80/01132616052D

 30 29  0  0  0  0  0  0  0  0999 V2000
    2.3422    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    1.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6926    2.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    4.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720    4.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786    3.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7146    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    2.7046    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3190    5.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6713    4.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6612    5.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0135    5.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9566    6.6713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9466    7.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2989    7.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2888    8.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6411    7.9265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    6.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3558    6.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3457    7.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6513    4.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8679    5.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8679    6.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0846    4.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6513    3.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8637    2.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8637    1.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0804    3.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 27 28  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (944)
1143

>  <Formula> (944)
C19H25F3N2O6

>  <MolWeight> (944)
434.4068096

>  <Cat> (944)
S1336

>  <Name> (944)
Fluvoxamine (DU-23000) maleate

>  <Synonyms> (944)
MK-264,DU-23000 maleate

>  <Target> (944)
Serotonin Transporter

>  <Form> (944)
Maleate

>  <CAS> (944)
61718-82-9

>  <URL> (944)
http://selleckchem.com/products/Fluvoxamine-maleate.html

$$$$
Oxcarbazepine.cdx
csChFnd80/01132616052D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.2370    2.4097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    2.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    5.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    5.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    3.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1484    1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4057    1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8942    3.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2891    5.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    1.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404    1.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  3  1  0  0  0  0
  4 16  2  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (945)
1144

>  <Formula> (945)
C15H12N2O2

>  <MolWeight> (945)
252.26798

>  <Cat> (945)
S1391

>  <Name> (945)
Oxcarbazepine

>  <Synonyms> (945)
GP47680

>  <Target> (945)
Sodium Channel

>  <Form> (945)
free base

>  <CAS> (945)
28721-07-5

>  <URL> (945)
http://selleckchem.com/products/Oxcarbazepine.html

$$$$
H-89.cdx
csChFnd80/01132616052D

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.2082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.5082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3307    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.2058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    3.3034    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.1681    3.0529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7681    3.0529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  4 11  1  0  0  0  0
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 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (946)
1145

>  <Formula> (946)
C20H22BrCl2N3O2S

>  <MolWeight> (946)
519.28258

>  <Cat> (946)
S1582

>  <Name> (946)
H 89 2HCl

>  <Synonyms> (946)
N/A

>  <Target> (946)
Autophagy,PKA,PKG,S6 Kinase

>  <Form> (946)
Dihydrochloride

>  <CAS> (946)
130964-39-5

>  <URL> (946)
http://selleckchem.com/products/H-89-dihydrochloride.html

$$$$
NAQUIVAL (trichlormethiazide).cdx
csChFnd80/01132616052D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.5914    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6494    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494    5.5903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8576    3.4976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
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M  END
>  <Mol_ID> (947)
1146

>  <Formula> (947)
C8H8Cl3N3O4S2

>  <MolWeight> (947)
380.65582

>  <Cat> (947)
S1667

>  <Name> (947)
Trichlormethiazide

>  <Synonyms> (947)
N/A

>  <Target> (947)
Others

>  <Form> (947)
free base

>  <CAS> (947)
133-67-5

>  <URL> (947)
http://selleckchem.com/products/Trichlormethiazide(Achletin).html

$$$$
PROFENAL (suprofen).cdx
csChFnd80/01132616052D

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  7  9  1  0  0  0  0
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M  END
>  <Mol_ID> (948)
1147

>  <Formula> (948)
C14H12O3S

>  <MolWeight> (948)
260.30828

>  <Cat> (948)
S1761

>  <Name> (948)
Suprofen

>  <Synonyms> (948)
TN-762

>  <Target> (948)
COX

>  <Form> (948)
free base

>  <CAS> (948)
40828-46-4

>  <URL> (948)
http://selleckchem.com/products/Suprofen(Profenal).html

$$$$
Pranlukast.cdx
csChFnd80/01132616052D

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 10  2  1  0  0  0  0
  7 11  2  0  0  0  0
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 13 14  1  0  0  0  0
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  4 17  1  0  0  0  0
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 25 19  1  0  0  0  0
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 36 31  1  0  0  0  0
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M  END
>  <Mol_ID> (949)
1148

>  <Formula> (949)
C27H23N5O4

>  <MolWeight> (949)
481.50262

>  <Cat> (949)
S1829

>  <Name> (949)
Pranlukast

>  <Synonyms> (949)
ONO-1078,ono-rs-411

>  <Target> (949)
Immunology & Inflammation related

>  <Form> (949)
free base

>  <CAS> (949)
103177-37-3

>  <URL> (949)
http://selleckchem.com/products/pranlukast.html

$$$$
Oxfendazole.cdx
csChFnd80/01132616052D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6331    1.3951    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9126    4.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14  2  1  0  0  0  0
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M  END
>  <Mol_ID> (950)
1149

>  <Formula> (950)
C15H13N3O3S

>  <MolWeight> (950)
315.34702

>  <Cat> (950)
S1830

>  <Name> (950)
Oxfendazole

>  <Synonyms> (950)
RS-8858,Fenbendazole sulfoxide

>  <Target> (950)
Parasite

>  <Form> (950)
free base

>  <CAS> (950)
53716-50-0

>  <URL> (950)
http://selleckchem.com/products/oxfendazole.html

$$$$
Tizanidine hydrochloride.cdx
csChFnd80/01132616052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.2115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7908    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (951)
1150

>  <Formula> (951)
C9H9Cl2N5S

>  <MolWeight> (951)
290.17226

>  <Cat> (951)
S1437

>  <Name> (951)
Tizanidine HCl

>  <Synonyms> (951)
DS 103-282

>  <Target> (951)
Adrenergic Receptor

>  <Form> (951)
Hydrochloride

>  <CAS> (951)
64461-82-1

>  <URL> (951)
http://selleckchem.com/products/Tizanidine-hydrochloride.html

$$$$
Linezolid.cdx
csChFnd80/01132616052D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6827    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1075    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6827    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9404    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5651    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 18  3  0  0  0  0
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 23 15  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  2  0  0  0  0
M  END
>  <Mol_ID> (952)
1152

>  <Formula> (952)
C23H23N7O5

>  <MolWeight> (952)
477.47262

>  <Cat> (952)
S1497

>  <Name> (952)
Pralatrexate (NSC 754230)

>  <Synonyms> (952)
NSC 754230

>  <Target> (952)
Apoptosis related,DHFR

>  <Form> (952)
free base

>  <CAS> (952)
146464-95-1

>  <URL> (952)
http://selleckchem.com/products/Pralatrexate(Folotyn).html

$$$$
Roxatidine acetate hydrochloride.cdx
csChFnd80/01132616052D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    5.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.1233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    3.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5198    5.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7742    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  3  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 19 25  2  0  0  0  0
M  END
>  <Mol_ID> (953)
1155

>  <Formula> (953)
C19H29ClN2O4

>  <MolWeight> (953)
384.89756

>  <Cat> (953)
S1880

>  <Name> (953)
Roxatidine Acetate HCl

>  <Synonyms> (953)
HOE 760

>  <Target> (953)
Histamine Receptor

>  <Form> (953)
Hydrochloride

>  <CAS> (953)
93793-83-0

>  <URL> (953)
http://selleckchem.com/products/roxatidine-acetate-hcl.html

$$$$
MICROSUL (sulfamethizole).cdx
csChFnd80/01132616052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5410    2.2257    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7777    4.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4083    4.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (954)
1157

>  <Formula> (954)
C9H10N4O2S2

>  <MolWeight> (954)
270.3313

>  <Cat> (954)
S1957

>  <Name> (954)
Sulfamethizole

>  <Synonyms> (954)
N/A

>  <Target> (954)
Bacterial

>  <Form> (954)
free base

>  <CAS> (954)
144-82-1

>  <URL> (954)
http://selleckchem.com/products/Sulfamethizole(Proklar).html

$$$$
MYDRIACYL (tropicamide).cdx
csChFnd80/01132616052D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (955)
1158

>  <Formula> (955)
C17H20N2O2

>  <MolWeight> (955)
284.3529

>  <Cat> (955)
S1913

>  <Name> (955)
Tropicamide

>  <Synonyms> (955)
Ro 1-7683

>  <Target> (955)
AChR

>  <Form> (955)
free base

>  <CAS> (955)
1508-75-4

>  <URL> (955)
http://selleckchem.com/products/tropicamide.html

$$$$
Diclazuril.cdx
csChFnd80/01132616052D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3242    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  2 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  3  0  0  0  0
 14 18  1  0  0  0  0
 12 19  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 24 25  2  0  0  0  0
 22 26  2  0  0  0  0
M  END
>  <Mol_ID> (956)
1163

>  <Formula> (956)
C17H9Cl3N4O2

>  <MolWeight> (956)
407.63796

>  <Cat> (956)
S2028

>  <Name> (956)
Diclazuril

>  <Synonyms> (956)
R-64433

>  <Target> (956)
Parasite

>  <Form> (956)
free base

>  <CAS> (956)
101831-37-2

>  <URL> (956)
http://selleckchem.com/products/diclazuril.html

$$$$
Rebamipide.cdx
csChFnd80/01132616052D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 12 20  2  0  0  0  0
  1 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25  1  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (957)
1166

>  <Formula> (957)
C19H15ClN2O4

>  <MolWeight> (957)
370.7864

>  <Cat> (957)
S2032

>  <Name> (957)
Rebamipide

>  <Synonyms> (957)
OPC-12759,Proamipide

>  <Target> (957)
CCK receptor

>  <Form> (957)
free base

>  <CAS> (957)
90098-04-7

>  <URL> (957)
http://selleckchem.com/products/rebamipide.html

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/01132616052D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
  5 13  1  1  0  0  0
 10 14  1  1  0  0  0
  9 15  1  1  0  0  0
 14 16  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 17  1  0  0  0  0
 24 28  2  0  0  0  0
 26 29  1  1  0  0  0
 20 30  1  1  0  0  0
 17 16  1  6  0  0  0
M  END
>  <Mol_ID> (958)
1168

>  <Formula> (958)
C24H36O5

>  <MolWeight> (958)
404.53964

>  <Cat> (958)
S2061

>  <Name> (958)
Lovastatin (MK-803)

>  <Synonyms> (958)
Mevinolin,Mevacor

>  <Target> (958)
Autophagy,HMG-CoA Reductase

>  <Form> (958)
free base

>  <CAS> (958)
75330-75-5

>  <URL> (958)
http://selleckchem.com/products/lovastatin-mevacor.html

$$$$
Balofloxacin.cdx
csChFnd80/01132616052D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8413    2.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.6076    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4165    1.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4051    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  1  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  2  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (959)
1170

>  <Formula> (959)
C20H24FN3O4

>  <MolWeight> (959)
389.4206632

>  <Cat> (959)
S2064

>  <Name> (959)
Balofloxacin

>  <Synonyms> (959)
Q-35,Q-roxin

>  <Target> (959)
Topoisomerase

>  <Form> (959)
free base

>  <CAS> (959)
127294-70-6

>  <URL> (959)
http://selleckchem.com/products/balofloxacin.html

$$$$
Lafutidine.cdx
csChFnd80/01132616052D

 30 32  0  0  0  0  0  0  0  0999 V2000
   13.0940    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    1.6785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5189    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5189    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8816    8.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6691    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6691    6.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8816    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8858    1.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6775    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6775    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    4.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    4.4761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    3.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    4.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    2.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    3.7761    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.2157    4.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
M  END
>  <Mol_ID> (960)
1171

>  <Formula> (960)
C22H29N3O4S

>  <MolWeight> (960)
431.54836

>  <Cat> (960)
S2065

>  <Name> (960)
Lafutidine

>  <Synonyms> (960)
FRG-8813

>  <Target> (960)
Histamine Receptor

>  <Form> (960)
free base

>  <CAS> (960)
118288-08-7

>  <URL> (960)
http://selleckchem.com/products/lafutidine.html

$$$$
Argatroban.cdx
csChFnd80/01132616052D

 36 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4618    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0949    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.9951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2536    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (961)
1173

>  <Formula> (961)
C23H36N6O5S

>  <MolWeight> (961)
508.63414

>  <Cat> (961)
S2069

>  <Name> (961)
Argatroban (MCI-9038)

>  <Synonyms> (961)
MCI-9038

>  <Target> (961)
Thrombin

>  <Form> (961)
free base

>  <CAS> (961)
74863-84-6

>  <URL> (961)
http://selleckchem.com/products/argatroban.html

$$$$
Atorvastatin calcium.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (962)
1176

>  <Formula> (962)
C66H68CaF2N4O10

>  <MolWeight> (962)
1155.3417264

>  <Cat> (962)
S2077

>  <Name> (962)
Atorvastatin Calcium

>  <Synonyms> (962)
N/A

>  <Target> (962)
Apoptosis related,Autophagy,HMG-CoA Reductase

>  <Form> (962)
Calcium

>  <CAS> (962)
134523-03-8

>  <URL> (962)
http://selleckchem.com/products/atorvastatin-calcium-lipitor.html

$$$$
Famotidine.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (963)
1177

>  <Formula> (963)
C8H15N7O2S3

>  <MolWeight> (963)
337.4454

>  <Cat> (963)
S2078

>  <Name> (963)
Famotidine

>  <Synonyms> (963)
MK208

>  <Target> (963)
Histamine Receptor

>  <Form> (963)
free base

>  <CAS> (963)
76824-35-6

>  <URL> (963)
http://selleckchem.com/products/famotidine-pepcid.html

$$$$
Cleviprex.cdx
csChFnd80/01132616052D

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   10.8825    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   14.5198    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8646    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0792    6.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0792    7.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8646    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6500    7.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6500    6.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4428    5.5943    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4412    8.3904    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 11 20  1  0  0  0  0
  9  8  1  0  0  0  0
  8 21  2  0  0  0  0
 19 22  2  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (964)
1179

>  <Formula> (964)
C21H23Cl2NO6

>  <MolWeight> (964)
456.31642

>  <Cat> (964)
S2080

>  <Name> (964)
Clevidipine Butyrate

>  <Synonyms> (964)
Cleviprex

>  <Target> (964)
Calcium Channel

>  <Form> (964)
free base

>  <CAS> (964)
167221-71-8

>  <URL> (964)
http://selleckchem.com/products/cleviprex-clevidipine.html

$$$$
Adiphenine hydrochloride.cdx
csChFnd80/01132616052D

 24 24  0  0  0  0  0  0  0  0999 V2000
    6.0411    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.2146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  3 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (965)
1180

>  <Formula> (965)
C20H26ClNO2

>  <MolWeight> (965)
347.87894

>  <Cat> (965)
S2082

>  <Name> (965)
Adiphenine HCl

>  <Synonyms> (965)
NSC 129224

>  <Target> (965)
AChR

>  <Form> (965)
HCl

>  <CAS> (965)
50-42-0

>  <URL> (965)
http://selleckchem.com/products/adiphenine-hcl.html

$$$$
Rivastigmine tartrate.cdx
csChFnd80/01132616052D

 28 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    1.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.8244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7079    3.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    3.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1883    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4050    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6174    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8299    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0423    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2547    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0423    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4050    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6174    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8299    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  1  0  0  0
 22 28  1  1  0  0  0
M  END
>  <Mol_ID> (966)
1181

>  <Formula> (966)
C18H28N2O8

>  <MolWeight> (966)
400.42352

>  <Cat> (966)
S2087

>  <Name> (966)
Rivastigmine Tartrate

>  <Synonyms> (966)
ENA 713

>  <Target> (966)
AChR

>  <Form> (966)
Tartrate

>  <CAS> (966)
129101-54-8

>  <URL> (966)
http://selleckchem.com/products/rivastigmine-tartrate-exelon.html

$$$$
Dexmedetomidine hydrochloride.cdx
csChFnd80/01132616052D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.6364    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    3.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    3.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    5.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    2.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.5254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2157    3.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.6177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  9 15  1  6  0  0  0
M  END
>  <Mol_ID> (967)
1182

>  <Formula> (967)
C13H17ClN2

>  <MolWeight> (967)
236.74048

>  <Cat> (967)
S2090

>  <Name> (967)
Dexmedetomidine HCl

>  <Synonyms> (967)
(+)-Medetomidine Hydrochloride

>  <Target> (967)
Adrenergic Receptor

>  <Form> (967)
HCl

>  <CAS> (967)
145108-58-3

>  <URL> (967)
http://selleckchem.com/products/dexmedetomidine-hcl-precedex.html

$$$$
Bexarotene.cdx
csChFnd80/01132616052D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   10.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   10.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    5.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  4  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
  5 22  1  0  0  0  0
 13 23  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (968)
1184

>  <Formula> (968)
C24H28O2

>  <MolWeight> (968)
348.47792

>  <Cat> (968)
S2098

>  <Name> (968)
Bexarotene (LGD1069)

>  <Synonyms> (968)
Targretin

>  <Target> (968)
Retinoid Receptor

>  <Form> (968)
free base

>  <CAS> (968)
153559-49-0

>  <URL> (968)
http://selleckchem.com/products/bexarotene.html

$$$$
Temocapril hydrochloride.cdx
csChFnd80/01132616052D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.7372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    4.0396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.7372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6227    3.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9606    4.3612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4720    5.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7720    6.8768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3877    7.0855    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3614    6.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4148    2.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9095    3.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2696    3.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6809    4.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2186    2.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5579    8.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7704    7.3295    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8108    8.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2413    9.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8490    9.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7285    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 10  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 16  1  0  0  0  0
 17 23  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 20 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 28  2  0  0  0  0
M  END
>  <Mol_ID> (969)
1185

>  <Formula> (969)
C23H29ClN2O5S2

>  <MolWeight> (969)
513.06976

>  <Cat> (969)
S2099

>  <Name> (969)
Temocapril HCl

>  <Synonyms> (969)
CS-622 HCl

>  <Target> (969)
ACE,RAAS

>  <Form> (969)
Hydrochloride

>  <CAS> (969)
110221-44-8

>  <URL> (969)
http://selleckchem.com/products/temocapril-hcl.html

$$$$
Gabexate mesylate.cdx
csChFnd80/01132616052D

 28 27  0  0  0  0  0  0  0  0999 V2000
   10.9161    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    5.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    8.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    8.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    6.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    6.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9868    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    4.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4743    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2840    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (970)
1186

>  <Formula> (970)
C17H27N3O7S

>  <MolWeight> (970)
417.47718

>  <Cat> (970)
S2101

>  <Name> (970)
Gabexate Mesylate

>  <Synonyms> (970)
FOY

>  <Target> (970)
Serine Protease

>  <Form> (970)
Mesylate

>  <CAS> (970)
56974-61-9

>  <URL> (970)
http://selleckchem.com/products/gabexate-mesylate.html

$$$$
Rasagiline mesylate.cdx
csChFnd80/01132616052D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3456    6.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291    1.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    1.7646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4291    1.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    3.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    0.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 14 15  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (971)
1187

>  <Formula> (971)
C13H17NO3S

>  <MolWeight> (971)
267.34398

>  <Cat> (971)
S2102

>  <Name> (971)
Rasagiline Mesylate

>  <Synonyms> (971)
TVP-1012,(R)-AGN1135 mesylate,TVP1012 mesylate

>  <Target> (971)
MAO

>  <Form> (971)
Mesylate

>  <CAS> (971)
161735-79-1

>  <URL> (971)
http://selleckchem.com/products/rasagiline-mesylate.html

$$$$
Flunixin meglumine.cdx
csChFnd80/01132616052D

 34 34  0  0  0  0  0  0  0  0999 V2000
    3.5000    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   11.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    9.8933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.4684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6124    9.1933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876   10.5933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000   11.1057    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0377    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3377    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1377    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1377    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 12 21  1  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
>  <Mol_ID> (972)
1188

>  <Formula> (972)
C21H28F3N3O7

>  <MolWeight> (972)
491.4581296

>  <Cat> (972)
S2108

>  <Name> (972)
Flunixin Meglumin

>  <Synonyms> (972)
Banamine

>  <Target> (972)
COX

>  <Form> (972)
Meglumin

>  <CAS> (972)
42461-84-7

>  <URL> (972)
http://selleckchem.com/products/flunixin-meglumin.html

$$$$
Dronedarone hydrochloride.cdx
csChFnd80/01132616052D

 40 41  0  0  0  0  0  0  0  0999 V2000
    3.6289    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    1.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2081    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    3.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1165    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    4.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    1.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6033    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3009    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7009    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3984    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    4.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    5.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    5.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    4.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    5.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    7.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    7.7442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6430    7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8513    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0595    7.7442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2677    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0595    9.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2719    9.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4844    9.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6926    9.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4759    7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6842    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8924    7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7637    2.1394    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (973)
1189

>  <Formula> (973)
C31H45ClN2O5S

>  <MolWeight> (973)
593.2174

>  <Cat> (973)
S2114

>  <Name> (973)
Dronedarone HCl

>  <Synonyms> (973)
SR33589

>  <Target> (973)
Calcium Channel,Potassium Channel,Sodium Channel

>  <Form> (973)
HCl

>  <CAS> (973)
141625-93-6

>  <URL> (973)
http://selleckchem.com/products/dronedarone-hcl-multaq.html

$$$$

csChFnd80/01132616052D

 60 59  0  0  0  0  0  0  0  0999 V2000
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    3.6373    6.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.8979    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1722    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3224    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1100    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9688    8.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1812    7.7458    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.8812    8.9582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4812    6.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3936    7.0458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6061    7.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8185    7.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0309    7.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0309    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8185    9.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6061    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2434    9.8458    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   24.4558    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6682    9.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8807    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2434   11.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0931    9.8458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3055    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5180    9.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5180   11.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7304   11.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7304   13.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9428   14.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9428   15.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0931   11.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3055   11.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  1  2  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 18  1  0  0  0  0
 25 26  1  0  0  0  0
 17 25  1  0  0  0  0
 15 17  1  0  0  0  0
  9 12  1  0  0  0  0
  5  6  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 35 36  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 40 45  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 46 50  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 51 52  1  0  0  0  0
 59 60  1  0  0  0  0
 51 59  1  0  0  0  0
 49 51  1  0  0  0  0
 43 46  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (974)
1191

>  <Formula> (974)
C44H76N4O10S2

>  <MolWeight> (974)
885.22504

>  <Cat> (974)
S2118

>  <Name> (974)
Ibutilide Fumarate

>  <Synonyms> (974)
U-70226E,Corvert Fumarate

>  <Target> (974)
Sodium Channel

>  <Form> (974)
Fumarate

>  <CAS> (974)
122647-32-9

>  <URL> (974)
http://selleckchem.com/products/ibutilide-fumarate.html

$$$$
LORELCO (probucol).cdx
csChFnd80/01132616052D

 35 36  0  0  0  0  0  0  0  0999 V2000
    2.9617    4.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718    3.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864    1.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    2.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140    4.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577    0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    4.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006    6.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530    6.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    7.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383    7.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0240    2.6006    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0105    3.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1880    4.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8156    2.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4633    2.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4734    3.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8357    4.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8021    1.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5256    4.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5491    6.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8967    6.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5626    7.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9114    7.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1258    2.6735    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0205    4.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0004    4.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 19 28  1  0  0  0  0
 18 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 22 33  1  0  0  0  0
 33 17  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
>  <Mol_ID> (975)
1192

>  <Formula> (975)
C31H48O2S2

>  <MolWeight> (975)
516.84162

>  <Cat> (975)
S2119

>  <Name> (975)
Probucol

>  <Synonyms> (975)
DH-581

>  <Target> (975)
LDL

>  <Form> (975)
free base

>  <CAS> (975)
23288-49-5

>  <URL> (975)
http://selleckchem.com/products/probucol.html

$$$$
CAPEX (fluocinolone acetonide).cdx
csChFnd80/01132616052D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.7124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    5.8451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1455    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    7.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2448    3.5837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1563    6.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (976)
1195

>  <Formula> (976)
C24H30F2O6

>  <MolWeight> (976)
452.4882064

>  <Cat> (976)
S2470

>  <Name> (976)
Fluocinolone Acetonide

>  <Synonyms> (976)
Flucort-N

>  <Target> (976)
Glucocorticoid Receptor

>  <Form> (976)
free base

>  <CAS> (976)
67-73-2

>  <URL> (976)
http://selleckchem.com/products/Fluocinolone-acetonide(Flucort-N).html

$$$$
Phenoxybenzamine hydrochloride.cdx
csChFnd80/01132616052D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (977)
1196

>  <Formula> (977)
C18H23Cl2NO

>  <MolWeight> (977)
340.28732

>  <Cat> (977)
S2499

>  <Name> (977)
Phenoxybenzamine HCl

>  <Synonyms> (977)
NSC 37448, NCI-c01661

>  <Target> (977)
Adrenergic Receptor

>  <Form> (977)
HCl

>  <CAS> (977)
63-92-3

>  <URL> (977)
http://selleckchem.com/products/Phenoxybenzamine-hydrochloride.html

$$$$
Tenoxicam.cdx
csChFnd80/01132616052D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    0.0000    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 14  1  0  0  0  0
M  END
>  <Mol_ID> (978)
1199

>  <Formula> (978)
C13H11N3O4S2

>  <MolWeight> (978)
337.37414

>  <Cat> (978)
S2512

>  <Name> (978)
Tenoxicam

>  <Synonyms> (978)
Ro-12-0068

>  <Target> (978)
Immunology & Inflammation related

>  <Form> (978)
free base

>  <CAS> (978)
59804-37-4

>  <URL> (978)
http://selleckchem.com/products/Tenoxicam(Mobiflex).html

$$$$
Xylometazoline hydrochloride.cdx
csChFnd80/01132616052D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (979)
1201

>  <Formula> (979)
C16H25ClN2

>  <MolWeight> (979)
280.8361

>  <Cat> (979)
S2576

>  <Name> (979)
Xylometazoline HCl

>  <Synonyms> (979)
N/A

>  <Target> (979)
Adrenergic Receptor

>  <Form> (979)
HCl

>  <CAS> (979)
1218-35-5

>  <URL> (979)
http://selleckchem.com/products/xylometazoline-hcl.html

$$$$
Clevudine.cdx
csChFnd80/01132616052D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3571    5.8761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.9509    6.5186    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (980)
1204

>  <Formula> (980)
C10H13FN2O5

>  <MolWeight> (980)
260.2190232

>  <Cat> (980)
S3001

>  <Name> (980)
Clevudine

>  <Synonyms> (980)
Levovir,L-FMAU

>  <Target> (980)
DNA/RNA Synthesis

>  <Form> (980)
free base

>  <CAS> (980)
163252-36-6

>  <URL> (980)
http://selleckchem.com/products/clevudine-levovir.html

$$$$
Zaltoprofen.cdx
csChFnd80/01132616052D

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    0.0000    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5194    0.8452    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    3.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (981)
1205

>  <Formula> (981)
C17H14O3S

>  <MolWeight> (981)
298.35626

>  <Cat> (981)
S3008

>  <Name> (981)
Zaltoprofen

>  <Synonyms> (981)
CN100,Soleton

>  <Target> (981)
COX

>  <Form> (981)
free base

>  <CAS> (981)
74711-43-6

>  <URL> (981)
http://selleckchem.com/products/zaltoprofen.html

$$$$
Pazopanib.cdx
csChFnd80/01132616052D

 31 34  0  0  0  0  0  0  0  0999 V2000
   14.4663    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8663    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8912    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  2 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 21 29  2  0  0  0  0
 24 29  1  0  0  0  0
 23 30  1  0  0  0  0
 22 31  1  0  0  0  0
 19 27  1  0  0  0  0
 15 19  1  0  0  0  0
 12 13  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
>  <Mol_ID> (982)
1206

>  <Formula> (982)
C21H23N7O2S

>  <MolWeight> (982)
437.51802

>  <Cat> (982)
S3012

>  <Name> (982)
Pazopanib

>  <Synonyms> (982)
GW786034

>  <Target> (982)
Autophagy,Cathepsin B,c-Kit,CSF-1R,Cysteine Protease,FGFR,PDGFR,VEGFR

>  <Form> (982)
Free Base

>  <CAS> (982)
444731-52-6

>  <URL> (982)
http://selleckchem.com/products/pazopanib.html

$$$$
amoxicillin.cdx
csChFnd80/01132616052D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.6744    4.1963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6744    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0744    2.7963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0744    4.1963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4058    2.3636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2287    3.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4058    4.6289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4412    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4412    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9034    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2016    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    5.1828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0744    5.5963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6844    1.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    5.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    3.9746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    6.3910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1951    6.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    7.5992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    7.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    7.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    6.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    5.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    5.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  1 13  1  1  0  0  0
  4 14  1  6  0  0  0
  2 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (983)
1207

>  <Formula> (983)
C16H19N3O5S

>  <MolWeight> (983)
365.40416

>  <Cat> (983)
S3015

>  <Name> (983)
Amoxicillin

>  <Synonyms> (983)
Amoxycillin

>  <Target> (983)
Antibiotics,Bacterial

>  <Form> (983)
Free Base

>  <CAS> (983)
26787-78-0

>  <URL> (983)
http://selleckchem.com/products/amoxicillin-amoxycillin.html

$$$$
aspirin.cdx
csChFnd80/01132616052D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (984)
1208

>  <Formula> (984)
C9H8O4

>  <MolWeight> (984)
180.15742

>  <Cat> (984)
S3017

>  <Name> (984)
Aspirin (NSC 27223)

>  <Synonyms> (984)
Acetylsalicylic acid, ASA

>  <Target> (984)
Autophagy,COX,Mitophagy

>  <Form> (984)
free base

>  <CAS> (984)
50-78-2

>  <URL> (984)
http://selleckchem.com/products/aspirin-acetylsalicylic-acid.html

$$$$
Niflumic acid.cdx
csChFnd80/01132616052D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876    4.3373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6124    2.9373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
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 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (985)
1209

>  <Formula> (985)
C13H9F3N2O2

>  <MolWeight> (985)
282.2179696

>  <Cat> (985)
S3018

>  <Name> (985)
Niflumic acid

>  <Synonyms> (985)
Nifluril

>  <Target> (985)
COX,GABA Receptor

>  <Form> (985)
free base

>  <CAS> (985)
4394-00-7

>  <URL> (985)
http://selleckchem.com/products/niflumic-acid.html

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/01132616052D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    2.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6784    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.5114    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 35 31  1  0  0  0  0
 31 21  1  1  0  0  0
M  END
>  <Mol_ID> (986)
1210

>  <Formula> (986)
C25H35N3O6S

>  <MolWeight> (986)
505.6269

>  <Cat> (986)
S1639

>  <Name> (986)
Amprenavir (VX-478)

>  <Synonyms> (986)
141W94, VX-478, KVX-478

>  <Target> (986)
HIV Protease

>  <Form> (986)
free base

>  <CAS> (986)
161814-49-9

>  <URL> (986)
http://selleckchem.com/products/Amprenavir-(Agenerase).html

$$$$
Proparacaine hydrochloride.cdx
csChFnd80/01132616052D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1328    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3452    5.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2707    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (987)
1212

>  <Formula> (987)
C16H27ClN2O3

>  <MolWeight> (987)
330.85018

>  <Cat> (987)
S1828

>  <Name> (987)
Proparacaine HCl

>  <Synonyms> (987)
Proxymetacaine Hydrochloride

>  <Target> (987)
Sodium Channel

>  <Form> (987)
Hydrochloride

>  <CAS> (987)
5875-06-9

>  <URL> (987)
http://selleckchem.com/products/proparacaine-hcl.html

$$$$
S.A.S.-500 (sulfasalazine).cdx
csChFnd80/01132616052D

 28 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    8.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    8.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  4  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  1 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28  1  1  0  0  0  0
M  END
>  <Mol_ID> (988)
1213

>  <Formula> (988)
C18H14N4O5S

>  <MolWeight> (988)
398.39256

>  <Cat> (988)
S1576

>  <Name> (988)
Sulfasalazine (NSC 667219)

>  <Synonyms> (988)
Azulfidine, Salazopyrin, Sulphasalazine, NSC 667219

>  <Target> (988)
Apoptosis related,Autophagy,COX,Ferroptosis,Immunology & Inflammation related,NF-¦ÊB,TGF-beta/Smad

>  <Form> (988)
free base

>  <CAS> (988)
599-79-1

>  <URL> (988)
http://selleckchem.com/products/Sulfasalazine(Azulfidine).html

$$$$
LY 2484595.cdx
csChFnd80/01132616052D

 48 52  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.2927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2331    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9684    5.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4668    6.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7546    7.7554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6044    7.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8272    7.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8126    5.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8168    7.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0208    6.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8126    4.2627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (989)
1214

>  <Formula> (989)
C31H36F6N6O2

>  <MolWeight> (989)
638.6469592

>  <Cat> (989)
S2925

>  <Name> (989)
Evacetrapib (LY2484595)

>  <Synonyms> (989)
N/A

>  <Target> (989)
CETP

>  <Form> (989)
free base

>  <CAS> (989)
1186486-62-3

>  <URL> (989)
http://selleckchem.com/products/evacetrapib-ly2484595.html

$$$$
BAY 11-7082.cdx
csChFnd80/01132616052D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.1952    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187    1.4193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    2.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0171    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187    2.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0976    2.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7163    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1145    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5131    2.6155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
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  2  6  2  0  0  0  0
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  3  8  2  0  0  0  0
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  9 11  2  0  0  0  0
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 11 13  1  0  0  0  0
 12 14  3  0  0  0  0
M  END
>  <Mol_ID> (990)
1215

>  <Formula> (990)
C10H9NO2S

>  <MolWeight> (990)
207.24896

>  <Cat> (990)
S2913

>  <Name> (990)
BAY 11-7082

>  <Synonyms> (990)
BAY 11-7821

>  <Target> (990)
Apoptosis related,DUB,I¦ÊB/IKK

>  <Form> (990)
free base

>  <CAS> (990)
19542-67-7

>  <URL> (990)
http://selleckchem.com/products/bay-11-7082-bay-11-7821.html

$$$$
Apoptosis Activator II.cdx
csChFnd80/01132616052D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.7641    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641    4.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    5.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    5.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641    4.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5967    2.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4641    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (991)
1216

>  <Formula> (991)
C15H9Cl2NO2

>  <MolWeight> (991)
306.14346

>  <Cat> (991)
S2927

>  <Name> (991)
Apoptosis Activator 2

>  <Synonyms> (991)
N/A

>  <Target> (991)
Caspase

>  <Form> (991)
free base

>  <CAS> (991)
79183-19-0

>  <URL> (991)
http://selleckchem.com/products/apoptosis-activator-2.html

$$$$
GNF-2.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (992)
1217

>  <Formula> (992)
C18H13F3N4O2

>  <MolWeight> (992)
374.3166296

>  <Cat> (992)
S2899

>  <Name> (992)
GNF-2

>  <Synonyms> (992)
N/A

>  <Target> (992)
Bcr-Abl

>  <Form> (992)
free base

>  <CAS> (992)
778270-11-4

>  <URL> (992)
http://selleckchem.com/products/gnf-2.html

$$$$
Pifithrin-¦Á.cdx
csChFnd80/01132616052D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (993)
1218

>  <Formula> (993)
C16H19BrN2OS

>  <MolWeight> (993)
367.30386

>  <Cat> (993)
S2929

>  <Name> (993)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Synonyms> (993)
Pifithrin-¦Á hydrobromide

>  <Target> (993)
AhR,Autophagy,p53

>  <Form> (993)
HBr

>  <CAS> (993)
63208-82-2

>  <URL> (993)
http://selleckchem.com/products/pifithrin-alpha.html

$$$$
CGS-21680 hydrochloride.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (994)
1220

>  <Formula> (994)
C23H30ClN7O6

>  <MolWeight> (994)
535.9806

>  <Cat> (994)
S2153

>  <Name> (994)
CGS 21680 HCl

>  <Synonyms> (994)
N/A

>  <Target> (994)
Adenosine Receptor

>  <Form> (994)
Hydrochloride

>  <CAS> (994)
124431-80-7

>  <URL> (994)
http://selleckchem.com/products/CGS-21680-hydrochloride.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (995)
1222

>  <Formula> (995)
C22H23ClKN6O

>  <MolWeight> (995)
462.00892

>  <Cat> (995)
S1359

>  <Name> (995)
Losartan Potassium (DuP 753)

>  <Synonyms> (995)
MK 954,DuP 753

>  <Target> (995)
Angiotensin Receptor

>  <Form> (995)
Potassium salt

>  <CAS> (995)
124750-99-8

>  <URL> (995)
http://selleckchem.com/products/losartan-potassium.html

$$$$
ZAGAM (sparfloxacin).cdx
csChFnd80/01132616052D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7786    0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1786    0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  6  0  0  0
  1  8  1  6  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 12  1  0  0  0  0
 21 22  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 23  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (996)
1223

>  <Formula> (996)
C19H22F2N4O3

>  <MolWeight> (996)
392.3997864

>  <Cat> (996)
S1884

>  <Name> (996)
Sparfloxacin

>  <Synonyms> (996)
AT-4140, CI-978, PD 131501,Zagam

>  <Target> (996)
Antibiotics,Bacterial

>  <Form> (996)
free base

>  <CAS> (996)
110871-86-8

>  <URL> (996)
http://selleckchem.com/products/sparfloxacin.html

$$$$
Tolnaftate.cdx
csChFnd80/01132616052D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  5  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  1  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (997)
1224

>  <Formula> (997)
C19H17NOS

>  <MolWeight> (997)
307.40938

>  <Cat> (997)
S2058

>  <Name> (997)
Tolnaftate

>  <Synonyms> (997)
N/A

>  <Target> (997)
Fungal

>  <Form> (997)
free base

>  <CAS> (997)
2398-96-1

>  <URL> (997)
http://selleckchem.com/products/tolnaftate.html

$$$$
Ozagrel hydrochloride.cdx
csChFnd80/01132616052D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.6322    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    4.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    4.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    6.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.8583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.5417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6524    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (998)
1225

>  <Formula> (998)
C13H13ClN2O2

>  <MolWeight> (998)
264.70752

>  <Cat> (998)
S2067

>  <Name> (998)
Ozagrel HCl

>  <Synonyms> (998)
OKY-046 HCl

>  <Target> (998)
P450 (e.g. CYP17),Prostaglandin Receptor

>  <Form> (998)
HCl

>  <CAS> (998)
78712-43-3

>  <URL> (998)
http://selleckchem.com/products/ozagrel-hydrochloride.html

$$$$
OSI-906.cdx
csChFnd80/01132616052D

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.3092    8.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216    6.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7340    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7340    8.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216    8.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9465    6.1165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1589    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1589    8.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9465    8.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3671    6.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3671    4.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5796    4.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7920    4.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7920    6.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5796    6.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1009    6.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220    6.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852    5.6480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852    4.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    4.7266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220    7.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220    7.9008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220    6.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220    5.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195    9.1090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0177    3.1610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7107    2.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5194    1.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 22 26  1  0  0  0  0
 27 20  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 27  1  0  0  0  0
 29 31  1  1  0  0  0
 29 32  1  6  0  0  0
M  END
>  <Mol_ID> (999)
1227

>  <Formula> (999)
C26H23N5O

>  <MolWeight> (999)
421.49372

>  <Cat> (999)
S1091

>  <Name> (999)
Linsitinib (OSI-906)

>  <Synonyms> (999)
N/A

>  <Target> (999)
IGF-1R

>  <Form> (999)
free base

>  <CAS> (999)
867160-71-2

>  <URL> (999)
http://selleckchem.com/products/OSI-906.html

$$$$
aicar.cdx
csChFnd80/01132616052D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.8045    1.1326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2045    1.1326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6371    2.4641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5045    3.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    2.4641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0404    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9686    2.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1012    2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2339    2.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8012    4.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4012    4.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783    5.3608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6241    5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0165    5.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0547    6.6398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  3  7  1  1  0  0  0
  1  8  1  6  0  0  0
  2  9  1  6  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,000)
1228

>  <Formula> (1,000)
C9H14N4O5

>  <MolWeight> (1,000)
258.23126

>  <Cat> (1,000)
S1802

>  <Name> (1,000)
AICAR (Acadesine)

>  <Synonyms> (1,000)
NSC105823, AICA Riboside

>  <Target> (1,000)
AMPK,Mitophagy

>  <Form> (1,000)
free base

>  <CAS> (1,000)
2627-69-2

>  <URL> (1,000)
http://selleckchem.com/products/Acadesine.html

$$$$
Cobicistat (GS-9350).cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,001)
1229

>  <Formula> (1,001)
C40H53N7O5S2

>  <MolWeight> (1,001)
776.02272

>  <Cat> (1,001)
S2900

>  <Name> (1,001)
Cobicistat (GS-9350)

>  <Synonyms> (1,001)
N/A

>  <Target> (1,001)
P450 (e.g. CYP17)

>  <Form> (1,001)
free base

>  <CAS> (1,001)
1004316-88-4

>  <URL> (1,001)
http://selleckchem.com/products/cobicistat-gs-9350.html

$$$$
Cabozantinib£¨XL-184) malate.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,002)
1231

>  <Formula> (1,002)
C32H30FN3O10

>  <MolWeight> (1,002)
635.5931032

>  <Cat> (1,002)
S4001

>  <Name> (1,002)
Cabozantinib malate

>  <Synonyms> (1,002)
XL184

>  <Target> (1,002)
Apoptosis related,Axl,c-Kit,c-Met,c-RET,FLT3,VEGFR

>  <Form> (1,002)
Malate

>  <CAS> (1,002)
1140909-48-3

>  <URL> (1,002)
http://selleckchem.com/products/cabozantinib-malate.html

$$$$
PF-04708671.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,003)
1232

>  <Formula> (1,003)
C19H21F3N6

>  <MolWeight> (1,003)
390.4054496

>  <Cat> (1,003)
S2163

>  <Name> (1,003)
PF-4708671

>  <Synonyms> (1,003)
N/A

>  <Target> (1,003)
Autophagy,S6 Kinase

>  <Form> (1,003)
free base

>  <CAS> (1,003)
1255517-76-0

>  <URL> (1,003)
http://selleckchem.com/products/pf-4708671.html

$$$$
PF-04981517.cdx
csChFnd80/01132616052D

 34 39  0  0  0  0  0  0  0  0999 V2000
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    5.5967    3.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4263    2.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2842    3.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6084    1.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    1.8578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6423    3.5714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4818    6.7261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3804    5.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7737    5.3668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8791    6.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9373    6.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8915    4.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2264    7.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0  0  0  0
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  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  2  0  0  0  0
  8  1  2  0  0  0  0
  9  7  1  0  0  0  0
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 13  5  2  0  0  0  0
 14  7  1  0  0  0  0
 17 15  1  6  0  0  0
 16  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 19 13  1  0  0  0  0
 20  9  1  0  0  0  0
 21 20  1  0  0  0  0
 22 18  2  0  0  0  0
 23 18  1  0  0  0  0
 24  6  1  0  0  0  0
 25 23  2  0  0  0  0
 26 22  1  0  0  0  0
 27 25  1  0  0  0  0
 28 12  1  0  0  0  0
 29 15  1  0  0  0  0
 30 15  1  0  0  0  0
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 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 32  1  0  0  0  0
 12 10  1  0  0  0  0
  6  5  1  0  0  0  0
 27 26  2  0  0  0  0
 19 14  2  0  0  0  0
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M  END
>  <Mol_ID> (1,004)
1233

>  <Formula> (1,004)
C26H32N8

>  <MolWeight> (1,004)
456.58588

>  <Cat> (1,004)
S2921

>  <Name> (1,004)
PF-4981517

>  <Synonyms> (1,004)
CYP3cide, PF-04981517

>  <Target> (1,004)
P450 (e.g. CYP17)

>  <Form> (1,004)
free base

>  <CAS> (1,004)
1390637-82-7

>  <URL> (1,004)
http://selleckchem.com/products/pf-4981517.html

$$$$
PF-04171426.cdx
csChFnd80/01132616052D

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  3  7  1  0  0  0  0
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 10 13  1  0  0  0  0
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  7  8  2  0  0  0  0
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M  END
>  <Mol_ID> (1,005)
1234

>  <Formula> (1,005)
C15H24N4O4

>  <MolWeight> (1,005)
324.37546

>  <Cat> (1,005)
S2224

>  <Name> (1,005)
UK 383367

>  <Synonyms> (1,005)
N/A

>  <Target> (1,005)
Procollagen C Proteinase

>  <Form> (1,005)
free base

>  <CAS> (1,005)
348622-88-8

>  <URL> (1,005)
http://selleckchem.com/products/UK-383367.html

$$$$
PF-05208749.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,006)
1235

>  <Formula> (1,006)
C30H35ClN2O3

>  <MolWeight> (1,006)
507.0635

>  <Cat> (1,006)
S2128

>  <Name> (1,006)
Bazedoxifene (WAY-140424) HCl

>  <Synonyms> (1,006)
TSE-424

>  <Target> (1,006)
Estrogen/progestogen Receptor

>  <Form> (1,006)
Hydrochloride

>  <CAS> (1,006)
198480-56-7

>  <URL> (1,006)
http://selleckchem.com/products/bazedoxifene-hcl.html

$$$$
PF-06405761.cdx
csChFnd80/01132616052D

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  8 11  2  0  0  0  0
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M  END
>  <Mol_ID> (1,007)
1236

>  <Formula> (1,007)
C16H17N3O4S

>  <MolWeight> (1,007)
347.38888

>  <Cat> (1,007)
S1216

>  <Name> (1,007)
PFI-1 (PF-6405761)

>  <Synonyms> (1,007)
N/A

>  <Target> (1,007)
Epigenetic Reader Domain

>  <Form> (1,007)
free base

>  <CAS> (1,007)
1403764-72-6

>  <URL> (1,007)
http://selleckchem.com/products/pfl-1.html

$$$$
SL327.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,008)
1237

>  <Formula> (1,008)
C16H12F3N3S

>  <MolWeight> (1,008)
335.3467896

>  <Cat> (1,008)
S1066

>  <Name> (1,008)
SL-327

>  <Synonyms> (1,008)
N/A

>  <Target> (1,008)
MEK

>  <Form> (1,008)
free base

>  <CAS> (1,008)
305350-87-2

>  <URL> (1,008)
http://selleckchem.com/products/SL327.html

$$$$
acebutolol hydrochloride.cdx
csChFnd80/01132616052D

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    8.4871    4.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,009)
1238

>  <Formula> (1,009)
C18H29ClN2O4

>  <MolWeight> (1,009)
372.88686

>  <Cat> (1,009)
S4010

>  <Name> (1,009)
Acebutolol HCl

>  <Synonyms> (1,009)
N/A

>  <Target> (1,009)
Adrenergic Receptor

>  <Form> (1,009)
Hydrochloride

>  <CAS> (1,009)
34381-68-5

>  <URL> (1,009)
http://selleckchem.com/products/acebutolol-hcl.html

$$$$
Ampiroxicam.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,010)
1239

>  <Formula> (1,010)
C20H21N3O7S

>  <MolWeight> (1,010)
447.46164

>  <Cat> (1,010)
S4011

>  <Name> (1,010)
Ampiroxicam

>  <Synonyms> (1,010)
CP 65703

>  <Target> (1,010)
COX

>  <Form> (1,010)
free base

>  <CAS> (1,010)
99464-64-9

>  <URL> (1,010)
http://selleckchem.com/products/ampiroxicam.html

$$$$
Lithocholic acid.cdx
csChFnd80/01132616052D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,011)
1240

>  <Formula> (1,011)
C24H40O3

>  <MolWeight> (1,011)
376.5726

>  <Cat> (1,011)
S4003

>  <Name> (1,011)
Lithocholic acid

>  <Synonyms> (1,011)
N/A

>  <Target> (1,011)
FXR

>  <Form> (1,011)
free base

>  <CAS> (1,011)
434-13-9

>  <URL> (1,011)
http://selleckchem.com/products/lithocholic-acid.html

$$$$
Mirabegron.cdx
csChFnd80/01132616052D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
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C21H24N4O2S

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S4009

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Mirabegron

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YM 178

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Adrenergic Receptor

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free base

>  <CAS> (1,012)
223673-61-8

>  <URL> (1,012)
http://selleckchem.com/products/mirabegron-ym178.html

$$$$
Allylthiourea.cdx
csChFnd80/01132616052D

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S4017

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Allylthiourea

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N/A

>  <Target> (1,013)
ROS

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free base

>  <CAS> (1,013)
109-57-9

>  <URL> (1,013)
http://selleckchem.com/products/allylthiourea.html

$$$$
Hyoscyamine (L).cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,014)
1243

>  <Formula> (1,014)
C17H23NO3

>  <MolWeight> (1,014)
289.36942

>  <Cat> (1,014)
S4014

>  <Name> (1,014)
Hyoscyamine

>  <Synonyms> (1,014)
Daturine

>  <Target> (1,014)
AChR

>  <Form> (1,014)
free base

>  <CAS> (1,014)
101-31-5

>  <URL> (1,014)
http://selleckchem.com/products/hyoscyamine-daturine.html

$$$$
Avanafil.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,015)
1244

>  <Formula> (1,015)
C23H26ClN7O3

>  <MolWeight> (1,015)
483.95064

>  <Cat> (1,015)
S4019

>  <Name> (1,015)
Avanafil

>  <Synonyms> (1,015)
N/A

>  <Target> (1,015)
PDE

>  <Form> (1,015)
free base

>  <CAS> (1,015)
330784-47-9

>  <URL> (1,015)
http://selleckchem.com/products/avanafil.html

$$$$
BENEMID (probenecid).cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,016)
1245

>  <Formula> (1,016)
C13H19NO4S

>  <MolWeight> (1,016)
285.35926

>  <Cat> (1,016)
S4022

>  <Name> (1,016)
Probenecid

>  <Synonyms> (1,016)
Benemid

>  <Target> (1,016)
Taste Receptor,TRP Channel

>  <Form> (1,016)
free base

>  <CAS> (1,016)
57-66-9

>  <URL> (1,016)
http://selleckchem.com/products/probenecid-benemid.html

$$$$
procaine hydrochloride.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,017)
1246

>  <Formula> (1,017)
C13H21ClN2O2

>  <MolWeight> (1,017)
272.77104

>  <Cat> (1,017)
S4023

>  <Name> (1,017)
Procaine HCl

>  <Synonyms> (1,017)
Novocaine HCl

>  <Target> (1,017)
AChR,NMDAR,Sodium Channel

>  <Form> (1,017)
HCl

>  <CAS> (1,017)
51-05-8

>  <URL> (1,017)
http://selleckchem.com/products/procaine-novocaine-hcl.html

$$$$
sennoside B.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,018)
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>  <Formula> (1,018)
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>  <MolWeight> (1,018)
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>  <Cat> (1,018)
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>  <Name> (1,018)
Sennoside B

>  <Synonyms> (1,018)
N/A

>  <Target> (1,018)
PDGFR

>  <Form> (1,018)
Free Base

>  <CAS> (1,018)
128-57-4

>  <URL> (1,018)
http://selleckchem.com/products/sennoside-b.html

$$$$
JNK-IN-8.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,019)
1250

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C29H29N7O2

>  <MolWeight> (1,019)
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>  <Cat> (1,019)
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>  <Name> (1,019)
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>  <Synonyms> (1,019)
JNK Inhibitor XVI

>  <Target> (1,019)
JNK

>  <Form> (1,019)
free base

>  <CAS> (1,019)
1410880-22-6

>  <URL> (1,019)
http://selleckchem.com/products/jnk-in-8.html

$$$$
methazolamide.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,020)
1251

>  <Formula> (1,020)
C5H8N4O3S2

>  <MolWeight> (1,020)
236.27202

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S4039

>  <Name> (1,020)
Methazolamide

>  <Synonyms> (1,020)
CL 8490

>  <Target> (1,020)
Carbonic Anhydrase

>  <Form> (1,020)
free base

>  <CAS> (1,020)
554-57-4

>  <URL> (1,020)
http://selleckchem.com/products/methazolamide.html

$$$$
QNZ.cdx
csChFnd80/01132616052D

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356.4204

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QNZ (EVP4593)

>  <Synonyms> (1,021)
N/A

>  <Target> (1,021)
NF-¦ÊB,TNF-alpha

>  <Form> (1,021)
free base

>  <CAS> (1,021)
545380-34-5

>  <URL> (1,021)
http://selleckchem.com/products/qnz-evp4593.html

$$$$
SC-514.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,022)
1253

>  <Formula> (1,022)
C9H8N2OS2

>  <MolWeight> (1,022)
224.30262

>  <Cat> (1,022)
S4907

>  <Name> (1,022)
SC-514

>  <Synonyms> (1,022)
GK 01140

>  <Target> (1,022)
I¦ÊB/IKK

>  <Form> (1,022)
free base

>  <CAS> (1,022)
354812-17-2

>  <URL> (1,022)
http://selleckchem.com/products/sc-514.html

$$$$
SN-38.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,023)
1254

>  <Formula> (1,023)
C22H20N2O5

>  <MolWeight> (1,023)
392.4046

>  <Cat> (1,023)
S4908

>  <Name> (1,023)
SN-38

>  <Synonyms> (1,023)
NK012

>  <Target> (1,023)
ADC Cytotoxin,Autophagy,Topoisomerase

>  <Form> (1,023)
free base

>  <CAS> (1,023)
86639-52-3

>  <URL> (1,023)
http://selleckchem.com/products/sn-38.html

$$$$
JZL184.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,024)
1255

>  <Formula> (1,024)
C27H24N2O9

>  <MolWeight> (1,024)
520.48746

>  <Cat> (1,024)
S4904

>  <Name> (1,024)
JZL184

>  <Synonyms> (1,024)
N/A

>  <Target> (1,024)
Lipase

>  <Form> (1,024)
free base

>  <CAS> (1,024)
1101854-58-3

>  <URL> (1,024)
http://selleckchem.com/products/jzl184.html

$$$$
Nabumetone.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,025)
1256

>  <Formula> (1,025)
C15H16O2

>  <MolWeight> (1,025)
228.28634

>  <Cat> (1,025)
S4051

>  <Name> (1,025)
Nabumetone

>  <Synonyms> (1,025)
BRL-14777

>  <Target> (1,025)
COX

>  <Form> (1,025)
free base

>  <CAS> (1,025)
42924-53-8

>  <URL> (1,025)
http://selleckchem.com/products/nabumetone.html

$$$$
sertraline hydrochloride.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,026)
1257

>  <Formula> (1,026)
C17H18Cl3N

>  <MolWeight> (1,026)
342.69052

>  <Cat> (1,026)
S4053

>  <Name> (1,026)
Sertraline HCl

>  <Synonyms> (1,026)
CP-51974-1 HCl

>  <Target> (1,026)
5-HT Receptor,Serotonin Transporter

>  <Form> (1,026)
HCl

>  <CAS> (1,026)
79559-97-0

>  <URL> (1,026)
http://selleckchem.com/products/sertraline-hcl.html

$$$$
Nafcillin sodium monohydrate.cdx
csChFnd80/01132616052D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    3.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    5.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2216    2.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2620    3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    5.5947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8901    6.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901    5.5947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2901    6.9947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6216    5.1621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4445    6.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6216    7.4273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6570    6.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3813    5.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0542    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711    4.2119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    7.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1175    9.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4237    9.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8563   10.3814    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    1.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  5 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 12  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 18  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  1  0  0  0
 19 27  1  1  0  0  0
 18 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,027)
1262

>  <Formula> (1,027)
C21H23N2NaO6S

>  <MolWeight> (1,027)
454.47189

>  <Cat> (1,027)
S4042

>  <Name> (1,027)
Nafcillin Sodium

>  <Synonyms> (1,027)
CL 8491

>  <Target> (1,027)
¦Â-lactamase

>  <Form> (1,027)
sodium Salt

>  <CAS> (1,027)
7177-50-6

>  <URL> (1,027)
http://selleckchem.com/products/nafcillin-sodium.html

$$$$
norethindrone.cdx
csChFnd80/01132616052D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.2768    2.8008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2768    4.1994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0626    2.0998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6110    2.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6110    4.6321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0626    4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    5.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    2.8008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0626    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4326    3.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4186    6.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8212    5.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    2.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8526    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2290    7.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    1.2467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0117    3.2037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    1.7156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    3.0814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 23  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  6  0  0  0
  5 12  1  1  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  6  0  0  0
  9 15  1  0  0  0  0
 11 16  3  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  1  0  0  0
 15 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,028)
1263

>  <Formula> (1,028)
C20H26O2

>  <MolWeight> (1,028)
298.41924

>  <Cat> (1,028)
S4040

>  <Name> (1,028)
Norethindrone

>  <Synonyms> (1,028)
Norethisterone

>  <Target> (1,028)
Others,0

>  <Form> (1,028)
free base

>  <CAS> (1,028)
68-22-4

>  <URL> (1,028)
http://selleckchem.com/products/norethindrone-norethisterone.html

$$$$
olsalazine sodium.cdx
csChFnd80/01132616052D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.0951    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    3.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    2.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    2.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    2.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    0.0627    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.4854    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    4.9040    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7879    6.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8830    2.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.1056    4.9583    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,029)
1264

>  <Formula> (1,029)
C14H8N2Na2O6

>  <MolWeight> (1,029)
346.20266

>  <Cat> (1,029)
S4041

>  <Name> (1,029)
Olsalazine Sodium

>  <Synonyms> (1,029)
N/A

>  <Target> (1,029)
Anti-infection

>  <Form> (1,029)
Disodium Salt

>  <CAS> (1,029)
6054-98-4

>  <URL> (1,029)
http://selleckchem.com/products/olsalazine-sodium.html

$$$$
Diphemanil methylsulfate.cdx
csChFnd80/01132616052D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.3913    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0286    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913    7.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.0286    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914    8.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2912    8.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434    6.0237    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534    5.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545    7.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344    5.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    7.0137    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
M  CFW   0 B_NG_STER 2
M  END
>  <Mol_ID> (1,030)
1268

>  <Formula> (1,030)
C21H27NO4S

>  <MolWeight> (1,030)
389.50838

>  <Cat> (1,030)
S4034

>  <Name> (1,030)
Diphemanil Methylsulfate

>  <Synonyms> (1,030)
N/A

>  <Target> (1,030)
AChR

>  <Form> (1,030)
Methylsulfate

>  <CAS> (1,030)
62-97-5

>  <URL> (1,030)
http://selleckchem.com/products/diphemanil-methylsulfate.html

$$$$
Doxapram HCl.cdx
csChFnd80/01132616052D

 30 31  0  0  0  0  0  0  0  0999 V2000
    8.2658    4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289    5.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    2.8126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    4.4960    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1963    3.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    5.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6533    4.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313    6.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4577    5.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    4.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1333    1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    6.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    4.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    5.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    7.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3313    7.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314    6.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7366    5.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3114    7.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3132    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    7.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8693    6.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4439    8.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313    8.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7230    7.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2312    8.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226    1.5313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  7  1  2  0  0  0  0
  4  2  1  0  0  0  0
  8  2  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  1  0  0  0  0
 13  3  1  0  0  0  0
 10  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6 12  1  0  0  0  0
 14  6  1  0  0  0  0
 15  6  1  0  0  0  0
 18  8  2  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 21  9  1  0  0  0  0
 12 10  1  0  0  0  0
 11 17  1  0  0  0  0
 16 11  1  0  0  0  0
 22 13  1  0  0  0  0
 17 14  1  0  0  0  0
 16 15  1  0  0  0  0
 26 18  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  2  0  0  0  0
 28 23  1  0  0  0  0
 27 24  2  0  0  0  0
 27 25  1  0  0  0  0
 28 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,031)
1269

>  <Formula> (1,031)
C24H33ClN2O3

>  <MolWeight> (1,031)
432.98342

>  <Cat> (1,031)
S4037

>  <Name> (1,031)
Doxapram HCl

>  <Synonyms> (1,031)
N/A

>  <Target> (1,031)
Potassium Channel

>  <Form> (1,031)
HCl

>  <CAS> (1,031)
7081-53-0

>  <URL> (1,031)
http://selleckchem.com/products/doxapram-hcl.html

$$$$
Desvenlafaxine.cdx
csChFnd80/01132616052D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.5464    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    1.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3335    1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8201    2.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9266    3.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    2.7796    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1567    1.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    4.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485    2.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    4.8714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,032)
1270

>  <Formula> (1,032)
C16H25NO2

>  <MolWeight> (1,032)
263.3752

>  <Cat> (1,032)
S4113

>  <Name> (1,032)
Desvenlafaxine

>  <Synonyms> (1,032)
WY 45233  Succinate

>  <Target> (1,032)
Adrenergic Receptor,Serotonin Transporter

>  <Form> (1,032)
Free Base

>  <CAS> (1,032)
93413-62-8

>  <URL> (1,032)
http://selleckchem.com/products/desvenlafaxine.html

$$$$
Estradiol benzoate.cdx
csChFnd80/01132616052D

 31 35  0  0  0  0  0  0  0  0999 V2000
    6.0513    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4750    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644    4.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8999    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9011    4.1924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6893    4.8934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1141    4.8913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1153    6.2913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9035    6.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6904    6.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4452    4.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2691    5.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4472    6.7228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8795    8.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2629    7.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9011    5.5924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1141    3.4913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6893    3.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    2.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
  9 20  1  1  0  0  0
 11 21  1  6  0  0  0
 10 22  1  6  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,033)
1273

>  <Formula> (1,033)
C25H28O3

>  <MolWeight> (1,033)
376.48802

>  <Cat> (1,033)
S4110

>  <Name> (1,033)
Estradiol Benzoate

>  <Synonyms> (1,033)
¦Â-Estradiol 3-benzoate

>  <Target> (1,033)
Estrogen/progestogen Receptor

>  <Form> (1,033)
free base

>  <CAS> (1,033)
50-50-0

>  <URL> (1,033)
http://selleckchem.com/products/estradiol-benzoate.html

$$$$
Aminosalicylate sodium.cdx
csChFnd80/01132616052D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.2103    2.0976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4227    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6955    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,034)
1274

>  <Formula> (1,034)
C7H6NNaO3

>  <MolWeight> (1,034)
175.11721

>  <Cat> (1,034)
S4073

>  <Name> (1,034)
Sodium 4-Aminosalicylate

>  <Synonyms> (1,034)
N/A

>  <Target> (1,034)
NF-¦ÊB

>  <Form> (1,034)
Sodium Salt

>  <CAS> (1,034)
6018-19-5

>  <URL> (1,034)
http://selleckchem.com/products/aminosalicylate-sodium.html

$$$$

csChFnd80/01132616052D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.7018    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5506    3.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4445    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7355    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    6.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    5.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    4.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    7.9305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3369    8.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,035)
1275

>  <Formula> (1,035)
C16H14N2O3S

>  <MolWeight> (1,035)
314.35896

>  <Cat> (1,035)
S4049

>  <Name> (1,035)
Valdecoxib

>  <Synonyms> (1,035)
N/A

>  <Target> (1,035)
COX

>  <Form> (1,035)
free base

>  <CAS> (1,035)
181695-72-7

>  <URL> (1,035)
http://selleckchem.com/products/valdecoxib.html

$$$$
Bisacodyl.cdx
csChFnd80/01132616052D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  8 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,036)
1276

>  <Formula> (1,036)
C22H19NO4

>  <MolWeight> (1,036)
361.39056

>  <Cat> (1,036)
S4047

>  <Name> (1,036)
Bisacodyl

>  <Synonyms> (1,036)
N/A

>  <Target> (1,036)
Others

>  <Form> (1,036)
free base

>  <CAS> (1,036)
603-50-9

>  <URL> (1,036)
http://selleckchem.com/products/bisacodyl.html

$$$$
Decamethonium bromide.cdx
csChFnd80/01132616052D

 20 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.0725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.7725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7617    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6493    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4491    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    2.9164    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   14.4259    0.2090    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,037)
1278

>  <Formula> (1,037)
C16H38Br2N2

>  <MolWeight> (1,037)
418.29432

>  <Cat> (1,037)
S4072

>  <Name> (1,037)
Decamethonium Bromide

>  <Synonyms> (1,037)
N/A

>  <Target> (1,037)
AChR

>  <Form> (1,037)
Bromide

>  <CAS> (1,037)
541-22-0

>  <URL> (1,037)
http://selleckchem.com/products/decamethonium-bromide.html

$$$$
Estradiol cypionate.cdx
csChFnd80/01132616052D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2060    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8433    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2682    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2682    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0558    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5997    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4226    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5997    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0341    5.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2686    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3831    6.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7442    7.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3696    5.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172    5.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0783    7.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3853    7.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3121    8.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9598    9.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1973    8.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
  9 20  1  1  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
  2 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,038)
1279

>  <Formula> (1,038)
C26H36O3

>  <MolWeight> (1,038)
396.56224

>  <Cat> (1,038)
S4046

>  <Name> (1,038)
Estradiol Cypionate

>  <Synonyms> (1,038)
N/A

>  <Target> (1,038)
Estrogen/progestogen Receptor

>  <Form> (1,038)
free base

>  <CAS> (1,038)
313-06-4

>  <URL> (1,038)
http://selleckchem.com/products/estradiol-cypionate.html

$$$$
Griseofulvin.cdx
csChFnd80/01132616052D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1485    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    1.5827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0957    1.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7957    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1485    5.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4534    5.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5222    6.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9981    0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1909    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 19  1  0  0  0  0
  9 20  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 23  1  1  0  0  0
 12 24  2  0  0  0  0
  8  9  1  1  0  0  0
  8  7  1  6  0  0  0
M  END
>  <Mol_ID> (1,039)
1280

>  <Formula> (1,039)
C17H17ClO6

>  <MolWeight> (1,039)
352.76628

>  <Cat> (1,039)
S4071

>  <Name> (1,039)
Griseofulvin

>  <Synonyms> (1,039)
N/A

>  <Target> (1,039)
Microtubule Associated

>  <Form> (1,039)
free base

>  <CAS> (1,039)
126-07-8

>  <URL> (1,039)
http://selleckchem.com/products/griseofulvin.html

$$$$
Guanidine HCl.cdx
csChFnd80/01132616052D

  5  3  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677    1.6976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
M  END
>  <Mol_ID> (1,040)
1281

>  <Formula> (1,040)
CH6ClN3

>  <MolWeight> (1,040)
95.53144

>  <Cat> (1,040)
S4070

>  <Name> (1,040)
Guanidine HCl

>  <Synonyms> (1,040)
Aminoformamidine HCl

>  <Target> (1,040)
Others

>  <Form> (1,040)
Hydrochloride

>  <CAS> (1,040)
50-01-1

>  <URL> (1,040)
http://selleckchem.com/products/guanidine-aminoformamidine-hcl.html

$$$$
Mefenamic acid.cdx
csChFnd80/01132616052D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,041)
1282

>  <Formula> (1,041)
C15H15NO2

>  <MolWeight> (1,041)
241.2851

>  <Cat> (1,041)
S4078

>  <Name> (1,041)
Mefenamic Acid

>  <Synonyms> (1,041)
CI 473, CN-35355

>  <Target> (1,041)
COX

>  <Form> (1,041)
free base

>  <CAS> (1,041)
61-68-7

>  <URL> (1,041)
http://selleckchem.com/products/mefenamic-acid.html

$$$$
Pirarubicin.cdx
csChFnd80/01132616052D

 47 52  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   10.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943   11.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   12.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   12.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  1  0  0  0
  1  8  1  6  0  0  0
  3  9  1  6  0  0  0
  2 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 19  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 21 39  1  1  0  0  0
 17 40  1  6  0  0  0
 26 41  1  0  0  0  0
 23 42  1  0  0  0  0
 30 43  2  0  0  0  0
 27 44  2  0  0  0  0
 31 45  1  0  0  0  0
 45 46  1  0  0  0  0
 11 47  1  1  0  0  0
M  END
>  <Mol_ID> (1,042)
1284

>  <Formula> (1,042)
C32H37NO12

>  <MolWeight> (1,042)
627.63568

>  <Cat> (1,042)
S1393

>  <Name> (1,042)
Pirarubicin (NSC-333054)

>  <Synonyms> (1,042)
NSC-333054,THP

>  <Target> (1,042)
Antineoplastic and Immunosuppressive Antibiotics,Topoisomerase

>  <Form> (1,042)
free base

>  <CAS> (1,042)
72496-41-4

>  <URL> (1,042)
http://selleckchem.com/products/Pirarubicin.html

$$$$
Guanabenz acetate.cdx
csChFnd80/01132616052D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    6.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.7805    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    5.6780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.3780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6458    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,043)
1287

>  <Formula> (1,043)
C10H12Cl2N4O2

>  <MolWeight> (1,043)
291.13388

>  <Cat> (1,043)
S4065

>  <Name> (1,043)
Guanabenz Acetate

>  <Synonyms> (1,043)
WY-8678 Acetate

>  <Target> (1,043)
Adrenergic Receptor

>  <Form> (1,043)
Acetate

>  <CAS> (1,043)
23256-50-0

>  <URL> (1,043)
http://selleckchem.com/products/guanabenz-wy-8678-acetate.html

$$$$
OCUSULF-10 (sulfacetamide sodium).cdx
csChFnd80/01132616052D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.4330    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    7.2620    3.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,044)
1289

>  <Formula> (1,044)
C8H9N2NaO3S

>  <MolWeight> (1,044)
236.22343

>  <Cat> (1,044)
S4081

>  <Name> (1,044)
Sulfacetamide Sodium

>  <Synonyms> (1,044)
N/A

>  <Target> (1,044)
Anti-infection,Autophagy

>  <Form> (1,044)
Sodium Salt

>  <CAS> (1,044)
127-56-0

>  <URL> (1,044)
http://selleckchem.com/products/sulfacetamide-sodium.html

$$$$
Ticagrelor.cdx
csChFnd80/01132616052D

 36 40  0  0  0  0  0  0  0  0999 V2000
    9.4255    7.7525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7865    6.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0283    7.8423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5741    5.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3193    8.8300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5112    6.5413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    4.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0400    5.7458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8854    3.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2569    4.2119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8501    4.2119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9582   10.2108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5603    5.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0400    4.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7164    8.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4478    3.5243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1707   10.9108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6324    3.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2335   10.0413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6324    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3083    3.6967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6719   10.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2457   12.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5900   10.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4006    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9222    8.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3083    2.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5799    9.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9322    9.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0958    1.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0958    0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  1  0  0  0
  4  2  2  0  0  0  0
  8  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  6  4  1  0  0  0  0
 12  5  1  0  0  0  0
 15  5  1  0  0  0  0
 16  7  1  0  0  0  0
  9  7  2  0  0  0  0
 14  8  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  1  0  0  0
 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
 11 18  1  6  0  0  0
 13 11  1  0  0  0  0
 17 12  1  0  0  0  0
 12 26  1  6  0  0  0
 24 14  1  0  0  0  0
 19 15  1  0  0  0  0
 17 27  1  6  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 23 18  1  0  0  0  0
 19 29  1  1  0  0  0
 21 20  1  0  0  0  0
 28 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 25  1  0  0  0  0
 30 22  1  0  0  0  0
 25 23  2  0  0  0  0
 32 24  1  0  0  0  0
 33 29  1  0  0  0  0
 31 34  1  0  0  0  0
 35 32  1  0  0  0  0
 34 33  1  0  0  0  0
 36 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,045)
1290

>  <Formula> (1,045)
C23H28F2N6O4S

>  <MolWeight> (1,045)
522.5680264

>  <Cat> (1,045)
S4079

>  <Name> (1,045)
Ticagrelor

>  <Synonyms> (1,045)
AZD 6140, AR-C 126532XX

>  <Target> (1,045)
P2 Receptor

>  <Form> (1,045)
free base

>  <CAS> (1,045)
274693-27-5

>  <URL> (1,045)
http://selleckchem.com/products/ticagrelor.html

$$$$
DYRENIUM (triamterene).cdx
csChFnd80/01132616052D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  0  0  0  0
  5 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,046)
1291

>  <Formula> (1,046)
C12H11N7

>  <MolWeight> (1,046)
253.26264

>  <Cat> (1,046)
S4080

>  <Name> (1,046)
Triamterene

>  <Synonyms> (1,046)
SKF8542

>  <Target> (1,046)
Sodium Channel

>  <Form> (1,046)
free base

>  <CAS> (1,046)
396-01-0

>  <URL> (1,046)
http://selleckchem.com/products/triamterene.html

$$$$
Ethambutol Hydrochloride.cdx
csChFnd80/01132616052D

 16 13  0  0  0  0  0  0  0  0999 V2000
    2.4461    2.7512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6800    2.0405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    2.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    4.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964    2.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470    4.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1259    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424    2.7685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5589    2.0754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7710    2.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5589    0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9875    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7536    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469    5.7963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    5.7963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,047)
1292

>  <Formula> (1,047)
C10H26Cl2N2O2

>  <MolWeight> (1,047)
277.23164

>  <Cat> (1,047)
S4004

>  <Name> (1,047)
Ethambutol 2HCl

>  <Synonyms> (1,047)
CL40881

>  <Target> (1,047)
Bacterial

>  <Form> (1,047)
Dihydrochloride

>  <CAS> (1,047)
1070-11-7

>  <URL> (1,047)
http://selleckchem.com/products/ethambutol-hcl.html

$$$$
EQUIPIN (homatropine methylbromide).cdx
csChFnd80/01132616052D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.7009    5.9029    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.3028    2.5486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    3.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    3.8613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3028    5.3125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1668    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    2.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3129    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713    4.8513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0792    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095    1.1535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7039    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875    3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9164    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1288    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1288    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9164    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7039    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  6  0  0  0
  9 13  1  6  0  0  0
  2 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,048)
1293

>  <Formula> (1,048)
C17H24BrNO3

>  <MolWeight> (1,048)
370.28136

>  <Cat> (1,048)
S4024

>  <Name> (1,048)
Homatropine Methylbromide

>  <Synonyms> (1,048)
N/A

>  <Target> (1,048)
AChR

>  <Form> (1,048)
quaternary-N bromide salt

>  <CAS> (1,048)
80-49-9

>  <URL> (1,048)
http://selleckchem.com/products/homatropine-methylbromide.html

$$$$
Homatropine bromide.cdx
csChFnd80/01132616052D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.7119    3.0029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3224    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    2.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231    2.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    4.7635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2961    3.4147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1326    3.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941    6.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    4.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477    2.3004    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1326    4.3959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    7.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5537    2.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477    0.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7692    2.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5607    4.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9868    2.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7770    5.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9927    4.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    5.6545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961    2.0163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  6  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,049)
1294

>  <Formula> (1,049)
C16H22BrNO3

>  <MolWeight> (1,049)
356.25478

>  <Cat> (1,049)
S4025

>  <Name> (1,049)
Homatropine Bromide

>  <Synonyms> (1,049)
N/A

>  <Target> (1,049)
AChR

>  <Form> (1,049)
quaternary-N bromide salt

>  <CAS> (1,049)
51-56-9

>  <URL> (1,049)
http://selleckchem.com/products/homatropine-bromide.html

$$$$
Hydroxyzine dihydrochloride.cdx
csChFnd80/01132616052D

 28 28  0  0  0  0  0  0  0  0999 V2000
    8.9060    4.2083    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1182    4.9082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6944    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9060    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3211    4.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1114    6.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6940    6.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1181    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5217    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3349    7.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4862    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2588    4.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1123    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6792    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5412    6.3023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2591    6.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9044    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7534    7.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469    7.0015    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.9688    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1795    6.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3925    6.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6044    6.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8168    6.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7545   21.3583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   21.3583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
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 15 19  1  0  0  0  0
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 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,050)
1295

>  <Formula> (1,050)
C21H29Cl3N2O2

>  <MolWeight> (1,050)
447.82616

>  <Cat> (1,050)
S4026

>  <Name> (1,050)
Hydroxyzine 2HCl

>  <Synonyms> (1,050)
N/A

>  <Target> (1,050)
Histamine Receptor

>  <Form> (1,050)
dihydrochloride

>  <CAS> (1,050)
2192-20-3

>  <URL> (1,050)
http://selleckchem.com/products/hydroxyzine-2hcl.html

$$$$
Histamine dihydrochloride.cdx
csChFnd80/01132616052D

 10  8  0  0  0  0  0  0  0  0999 V2000
    5.9466    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0929    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1623    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,051)
1298

>  <Formula> (1,051)
C5H11Cl2N3

>  <MolWeight> (1,051)
184.06694

>  <Cat> (1,051)
S4118

>  <Name> (1,051)
Histamine 2HCl

>  <Synonyms> (1,051)
Ceplene

>  <Target> (1,051)
Histamine Receptor

>  <Form> (1,051)
Dihydrochloride

>  <CAS> (1,051)
56-92-8

>  <URL> (1,051)
http://selleckchem.com/products/histamine-2hcl.html

$$$$
Levodropropizine.cdx
csChFnd80/01132616052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 15  1  1  0  0  0
M  END
>  <Mol_ID> (1,052)
1299

>  <Formula> (1,052)
C13H20N2O2

>  <MolWeight> (1,052)
236.3101

>  <Cat> (1,052)
S4131

>  <Name> (1,052)
Levodropropizine

>  <Synonyms> (1,052)
(S)-(-)-Dropropizine,DF-526

>  <Target> (1,052)
Histamine Receptor

>  <Form> (1,052)
free base

>  <CAS> (1,052)
99291-25-5

>  <URL> (1,052)
http://selleckchem.com/products/levodropropizine.html

$$$$
Pefloxacin mesylate dihydrate.cdx
csChFnd80/01132616052D

 31 30  0  0  0  0  0  0  0  0999 V2000
    7.2652    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    1.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    7.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2380    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    6.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    6.1945    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071    5.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    7.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    1.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    1.3734    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9248    1.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1676    1.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    2.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999    9.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999    9.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (1,053)
1300

>  <Formula> (1,053)
C18H28FN3O8S

>  <MolWeight> (1,053)
465.4936232

>  <Cat> (1,053)
S4119

>  <Name> (1,053)
Pefloxacin Mesylate Dihydrate

>  <Synonyms> (1,053)
1589 RB,Pefloxacinium mesylate dihydrate

>  <Target> (1,053)
Topoisomerase

>  <Form> (1,053)
Mesylate

>  <CAS> (1,053)
149676-40-4

>  <URL> (1,053)
http://selleckchem.com/products/pefloxacin-mesylate-dihydrate.html

$$$$
sodium phenylbutyrate.cdx
csChFnd80/01132616052D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  4  6  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,054)
1301

>  <Formula> (1,054)
C10H11NaO2

>  <MolWeight> (1,054)
186.18291

>  <Cat> (1,054)
S4125

>  <Name> (1,054)
Sodium Phenylbutyrate

>  <Synonyms> (1,054)
4-PBA, 4-Phenylbutyric acid, NaPB

>  <Target> (1,054)
HDAC

>  <Form> (1,054)
Sodium Salt

>  <CAS> (1,054)
1716-12-7

>  <URL> (1,054)
http://selleckchem.com/products/sodium-phenylbutyrate.html

$$$$
Sulconazle Nitrate.cdx
csChFnd80/01132616052D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.2085    9.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    9.3131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    8.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    7.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.6297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5297    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.8297    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.7297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9117    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6992    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9117    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1241    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 16 17  1  0  0  0  0
 21 24  1  0  0  0  0
  7 16  1  0  0  0  0
  5  6  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,055)
1302

>  <Formula> (1,055)
C18H16Cl3N3O3S

>  <MolWeight> (1,055)
460.76194

>  <Cat> (1,055)
S4120

>  <Name> (1,055)
Sulconazole Nitrate

>  <Synonyms> (1,055)
Exelderm,RS 44872

>  <Target> (1,055)
Fungal

>  <Form> (1,055)
Nitrate

>  <CAS> (1,055)
61318-91-0

>  <URL> (1,055)
http://selleckchem.com/products/sulconazole-nitrate.html

$$$$
Timolol Maleate.cdx
csChFnd80/01132616052D

 29 29  0  0  0  0  0  0  0  0999 V2000
    2.7927    2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027    2.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.3974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233    0.9408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446    3.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807    0.6679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977    3.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004    4.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5125    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    5.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5025    3.7612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7029    5.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8548    3.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401    5.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8447    4.3888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1970    4.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5594    2.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3190    5.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5917    4.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264    8.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264   10.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388    8.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   11.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512    8.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388    6.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512   10.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388   12.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (1,056)
1304

>  <Formula> (1,056)
C17H28N4O7S

>  <MolWeight> (1,056)
432.49182

>  <Cat> (1,056)
S4123

>  <Name> (1,056)
Timolol Maleate

>  <Synonyms> (1,056)
MK-950,(S)-Timolol Maleate

>  <Target> (1,056)
Adrenergic Receptor

>  <Form> (1,056)
Maleate

>  <CAS> (1,056)
26921-17-5

>  <URL> (1,056)
http://selleckchem.com/products/timolol-maleate.html

$$$$
Tolazoline HCl.cdx
csChFnd80/01132616052D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4321    2.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    2.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    4.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    2.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    2.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    4.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1293    2.2240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    4.1397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0368    3.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3008    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,057)
1305

>  <Formula> (1,057)
C10H13ClN2

>  <MolWeight> (1,057)
196.67662

>  <Cat> (1,057)
S4124

>  <Name> (1,057)
Tolazoline HCl

>  <Synonyms> (1,057)
Imidaline hydrochloride,NSC35110 hydrochloride

>  <Target> (1,057)
Adrenergic Receptor

>  <Form> (1,057)
Hydrochloride

>  <CAS> (1,057)
59-97-2

>  <URL> (1,057)
http://selleckchem.com/products/tolazoline-hcl.html

$$$$
Azithromycin dihydrate.cdx
csChFnd80/01132616052D

 54 54  0  0  0  0  0  0  0  0999 V2000
   13.1061    7.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1693    6.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8904    6.3813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4904    6.3813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2114    6.9507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6924   11.9273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3924   10.7149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5387    9.3226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5598   12.7502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    7.9911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8301    9.3012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9883   10.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6883   11.9273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8210   12.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1904   13.0413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1292   14.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2543   11.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1814    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6177   10.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7695    8.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6479   12.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7382   10.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9311    9.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9922    5.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7540   10.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1120    4.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3885    5.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1904   14.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1019    3.6111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7396    2.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7295    1.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0818    1.6312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4442    2.9835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4542    3.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7965    3.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3212    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0718    0.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5827    0.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3139    1.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.9911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    7.2911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    7.9911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    9.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.0911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    9.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9765   10.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0497    8.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 12 11  1  0  0  0  0
  9 16  1  6  0  0  0
  6 17  1  1  0  0  0
  7 18  1  6  0  0  0
  3 19  1  6  0  0  0
 11 20  1  6  0  0  0
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  7 23  1  1  0  0  0
  8 24  1  1  0  0  0
  2 25  2  0  0  0  0
 24 26  1  0  0  0  0
  4 27  1  1  0  0  0
  5 28  1  0  0  0  0
 15 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 30 27  1  6  0  0  0
 34 36  1  1  0  0  0
 32 37  1  1  0  0  0
 33 38  1  6  0  0  0
 32 39  1  6  0  0  0
 39 40  1  0  0  0  0
 10 41  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
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 44 49  1  1  0  0  0
 43 50  1  6  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
M  END
>  <Mol_ID> (1,058)
1308

>  <Formula> (1,058)
C38H76N2O14

>  <MolWeight> (1,058)
785.01504

>  <Cat> (1,058)
S4147

>  <Name> (1,058)
Azithromycin Dihydrate

>  <Synonyms> (1,058)
CP-62993 dihydrate

>  <Target> (1,058)
Anti-infection

>  <Form> (1,058)
free base

>  <CAS> (1,058)
117772-70-0

>  <URL> (1,058)
http://selleckchem.com/products/azithromycin-dihydrate.html

$$$$
Amfenac Sodium£¨monohydrate£©.cdx
csChFnd80/01132616052D

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.4231    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    3.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    4.2009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0776    1.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    3.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755    4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    6.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    7.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    5.6051    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.7434    5.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5609    5.5989    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,059)
1312

>  <Formula> (1,059)
C15H14NNaO4

>  <MolWeight> (1,059)
295.26573

>  <Cat> (1,059)
S4149

>  <Name> (1,059)
Amfenac Sodium Monohydrate

>  <Synonyms> (1,059)
N/A

>  <Target> (1,059)
COX

>  <Form> (1,059)
free base

>  <CAS> (1,059)
61618-27-7

>  <URL> (1,059)
http://selleckchem.com/products/amfenac-sodium-monohydrate.html

$$$$
Benzydamine hydrochloride.cdx
csChFnd80/01132616052D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.7301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    7.8627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    9.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    9.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    8.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909   10.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542   11.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5521    3.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7790    1.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1437    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,060)
1313

>  <Formula> (1,060)
C19H24ClN3O

>  <MolWeight> (1,060)
345.86636

>  <Cat> (1,060)
S4165

>  <Name> (1,060)
Benzydamine HCl

>  <Synonyms> (1,060)
AF864

>  <Target> (1,060)
Immunology & Inflammation related

>  <Form> (1,060)
Hydrochloride

>  <CAS> (1,060)
132-69-4

>  <URL> (1,060)
http://selleckchem.com/products/benzydamine-hcl.html

$$$$
RIMADYL (carprofen).cdx
csChFnd80/01132616052D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0942    4.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247    5.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324    5.5621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4865    4.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3094    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7400    6.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3476    6.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6969    5.2699    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
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  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,061)
1315

>  <Formula> (1,061)
C15H12ClNO2

>  <MolWeight> (1,061)
273.71428

>  <Cat> (1,061)
S4136

>  <Name> (1,061)
Carprofen

>  <Synonyms> (1,061)
N/A

>  <Target> (1,061)
COX

>  <Form> (1,061)
free base

>  <CAS> (1,061)
53716-49-7

>  <URL> (1,061)
http://selleckchem.com/products/carprofen.html

$$$$
Cetylpyridinium chloride.cdx
csChFnd80/01132616052D

 23 22  0  0  0  0  0  0  0  0999 V2000
    2.4179    2.1744    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2349    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313    2.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    2.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4728    2.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    2.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8974    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1096    2.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1096    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6848    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4724    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    4.1464    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,062)
1316

>  <Formula> (1,062)
C21H38ClN

>  <MolWeight> (1,062)
339.98612

>  <Cat> (1,062)
S4172

>  <Name> (1,062)
Cetylpyridinium Chloride

>  <Synonyms> (1,062)
CPC

>  <Target> (1,062)
Anti-infection

>  <Form> (1,062)
Chloride

>  <CAS> (1,062)
123-03-5

>  <URL> (1,062)
http://selleckchem.com/products/cetylpyridinium-chloride.html

$$$$
Chlorpropamide.cdx
csChFnd80/01132616052D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5582    1.5949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582    4.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0582    0.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,063)
1317

>  <Formula> (1,063)
C10H13ClN2O3S

>  <MolWeight> (1,063)
276.73982

>  <Cat> (1,063)
S4166

>  <Name> (1,063)
Chlorpropamide

>  <Synonyms> (1,063)
N/A

>  <Target> (1,063)
ATPase

>  <Form> (1,063)
free base

>  <CAS> (1,063)
94-20-2

>  <URL> (1,063)
http://selleckchem.com/products/chlorpropamide.html

$$$$
Chlorquinaldol.cdx
csChFnd80/01132616052D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
  8 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,064)
1318

>  <Formula> (1,064)
C10H7Cl2NO

>  <MolWeight> (1,064)
228.07468

>  <Cat> (1,064)
S4192

>  <Name> (1,064)
Chlorquinaldol

>  <Synonyms> (1,064)
Chloquinan

>  <Target> (1,064)
Anti-infection

>  <Form> (1,064)
free base

>  <CAS> (1,064)
72-80-0

>  <URL> (1,064)
http://selleckchem.com/products/chlorquinaldol.html

$$$$
Chlorzoxazone.cdx
csChFnd80/01132616052D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6210    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184    2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    2.5181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7780    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    1.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7803    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,065)
1319

>  <Formula> (1,065)
C7H4ClNO2

>  <MolWeight> (1,065)
169.56516

>  <Cat> (1,065)
S4155

>  <Name> (1,065)
Chlorzoxazone

>  <Synonyms> (1,065)
Chlorzoxazon,Paraflex

>  <Target> (1,065)
P450 (e.g. CYP17)

>  <Form> (1,065)
free base

>  <CAS> (1,065)
95-25-0

>  <URL> (1,065)
http://selleckchem.com/products/chlorzoxazone.html

$$$$
Choline Chloride.cdx
csChFnd80/01132616052D

  8  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426    3.7853    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,066)
1320

>  <Formula> (1,066)
C5H14ClNO

>  <MolWeight> (1,066)
139.62376

>  <Cat> (1,066)
S4171

>  <Name> (1,066)
Choline Chloride

>  <Synonyms> (1,066)
Hepacholine

>  <Target> (1,066)
AChR

>  <Form> (1,066)
Chloride

>  <CAS> (1,066)
67-48-1

>  <URL> (1,066)
http://selleckchem.com/products/choline-chloride.html

$$$$
Cinchophen.cdx
csChFnd80/01132616052D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.9000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,067)
1321

>  <Formula> (1,067)
C16H11NO2

>  <MolWeight> (1,067)
249.26404

>  <Cat> (1,067)
S4190

>  <Name> (1,067)
Cinchophen

>  <Synonyms> (1,067)
Cinconal

>  <Target> (1,067)
Others

>  <Form> (1,067)
free base

>  <CAS> (1,067)
132-60-5

>  <URL> (1,067)
http://selleckchem.com/products/cinchophen.html

$$$$
Clofazimine.cdx
csChFnd80/01132616052D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.6445    5.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    8.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6445    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    7.2549    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   12.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   14.0181    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 13 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,068)
1323

>  <Formula> (1,068)
C27H22Cl2N4

>  <MolWeight> (1,068)
473.39638

>  <Cat> (1,068)
S4107

>  <Name> (1,068)
Clofazimine

>  <Synonyms> (1,068)
NSC-141046

>  <Target> (1,068)
Antineoplastic and Immunosuppressive Antibiotics,Dyes,Phospholipase (e.g. PLA)

>  <Form> (1,068)
free base

>  <CAS> (1,068)
2030-63-9

>  <URL> (1,068)
http://selleckchem.com/products/clofazimine.html

$$$$
Clorprenaline HCl.cdx
csChFnd80/01132616052D

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,069)
1324

>  <Formula> (1,069)
C11H17Cl2NO

>  <MolWeight> (1,069)
250.16478

>  <Cat> (1,069)
S4135

>  <Name> (1,069)
Clorprenaline HCl

>  <Synonyms> (1,069)
NSC 334693

>  <Target> (1,069)
Adrenergic Receptor

>  <Form> (1,069)
Hydrochloride

>  <CAS> (1,069)
6933-90-0

>  <URL> (1,069)
http://selleckchem.com/products/clorprenaline-hcl.html

$$$$
Coumarin.cdx
csChFnd80/01132616052D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,070)
1327

>  <Formula> (1,070)
C9H6O2

>  <MolWeight> (1,070)
146.14274

>  <Cat> (1,070)
S4170

>  <Name> (1,070)
Coumarin

>  <Synonyms> (1,070)
N/A

>  <Target> (1,070)
Immunology & Inflammation related

>  <Form> (1,070)
free base

>  <CAS> (1,070)
91-64-5

>  <URL> (1,070)
http://selleckchem.com/products/coumarin.html

$$$$
Cyromazine.cdx
csChFnd80/01132616052D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.3958    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0289    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,071)
1329

>  <Formula> (1,071)
C6H10N6

>  <MolWeight> (1,071)
166.1838

>  <Cat> (1,071)
S4167

>  <Name> (1,071)
Cyromazine

>  <Synonyms> (1,071)
Cyromazin,CGA-72662

>  <Target> (1,071)
Parasite

>  <Form> (1,071)
free base

>  <CAS> (1,071)
66215-27-8

>  <URL> (1,071)
http://selleckchem.com/products/cyromazine.html

$$$$
Doxofylline.cdx
csChFnd80/01132616052D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,072)
1331

>  <Formula> (1,072)
C11H14N4O4

>  <MolWeight> (1,072)
266.25326

>  <Cat> (1,072)
S4164

>  <Name> (1,072)
Doxofylline

>  <Synonyms> (1,072)
Doxophylline

>  <Target> (1,072)
PDE

>  <Form> (1,072)
free base

>  <CAS> (1,072)
69975-86-6

>  <URL> (1,072)
http://selleckchem.com/products/doxofylline.html

$$$$
Ethamsylate.cdx
csChFnd80/01132616052D

 17 16  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    3.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.2070    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2278    4.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527    1.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,073)
1333

>  <Formula> (1,073)
C10H17NO5S

>  <MolWeight> (1,073)
263.31068

>  <Cat> (1,073)
S4152

>  <Name> (1,073)
Ethamsylate

>  <Synonyms> (1,073)
Etamsylate

>  <Target> (1,073)
Prostaglandin Receptor

>  <Form> (1,073)
Diethylamine

>  <CAS> (1,073)
2624-44-4

>  <URL> (1,073)
http://selleckchem.com/products/ethamsylate.html

$$$$
isovaleramide.cdx
csChFnd80/01132616052D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,074)
1334

>  <Formula> (1,074)
C5H11NO

>  <MolWeight> (1,074)
101.14694

>  <Cat> (1,074)
S4116

>  <Name> (1,074)
Isovaleramide

>  <Synonyms> (1,074)
3-Methylbutanamide

>  <Target> (1,074)
Dehydrogenase

>  <Form> (1,074)
free base

>  <CAS> (1,074)
541-46-8

>  <URL> (1,074)
http://selleckchem.com/products/isovaleramide.html

$$$$
nifuroxazide.cdx
csChFnd80/01132616052D

 20 21  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,075)
1336

>  <Formula> (1,075)
C12H9N3O5

>  <MolWeight> (1,075)
275.21696

>  <Cat> (1,075)
S4182

>  <Name> (1,075)
Nifuroxazide

>  <Synonyms> (1,075)
N/A

>  <Target> (1,075)
STAT

>  <Form> (1,075)
free base

>  <CAS> (1,075)
965-52-6

>  <URL> (1,075)
http://selleckchem.com/products/nifuroxazide.html

$$$$
Penciclovir.cdx
csChFnd80/01132616052D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    7.1857    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5380    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1957    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5581    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9003    0.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  2  0  0  0  0
  2 11  1  0  0  0  0
  7 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,076)
1337

>  <Formula> (1,076)
C10H15N5O3

>  <MolWeight> (1,076)
253.2578

>  <Cat> (1,076)
S4184

>  <Name> (1,076)
Penciclovir

>  <Synonyms> (1,076)
BRL-39123, VSA 671,NSC-759624

>  <Target> (1,076)
Antiviral

>  <Form> (1,076)
free base

>  <CAS> (1,076)
39809-25-1

>  <URL> (1,076)
http://selleckchem.com/products/penciclovir.html

$$$$
penfluridol.cdx
csChFnd80/01132616052D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.2106    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6363    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3050    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2540    8.5829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1369    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1369    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9337    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8321    2.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8572    4.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2387    4.8794    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7955    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  2  7  1  0  0  0  0
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  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 33  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,077)
1338

>  <Formula> (1,077)
C28H27ClF5NO

>  <MolWeight> (1,077)
523.965096

>  <Cat> (1,077)
S4151

>  <Name> (1,077)
Penfluridol

>  <Synonyms> (1,077)
TLP-607,R-16341

>  <Target> (1,077)
Dopamine Receptor

>  <Form> (1,077)
free base

>  <CAS> (1,077)
26864-56-2

>  <URL> (1,077)
http://selleckchem.com/products/penfluridol.html

$$$$
Salicylanilide.cdx
csChFnd80/01132616052D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  9 10  1  0  0  0  0
  3 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,078)
1339

>  <Formula> (1,078)
C13H11NO2

>  <MolWeight> (1,078)
213.23194

>  <Cat> (1,078)
S4187

>  <Name> (1,078)
Salicylanilide

>  <Synonyms> (1,078)
WR10019,2-Hydroxybenzanilide

>  <Target> (1,078)
Fungal,Integrase,Reverse Transcriptase

>  <Form> (1,078)
free base

>  <CAS> (1,078)
87-17-2

>  <URL> (1,078)
http://selleckchem.com/products/salicylanilide.html

$$$$
Sasapyrine.cdx
csChFnd80/01132616052D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  2  7  2  0  0  0  0
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 17 18  2  0  0  0  0
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  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,079)
1340

>  <Formula> (1,079)
C14H10O5

>  <MolWeight> (1,079)
258.2262

>  <Cat> (1,079)
S4188

>  <Name> (1,079)
Sasapyrine

>  <Synonyms> (1,079)
NSC-49171,Salsalate

>  <Target> (1,079)
Immunology & Inflammation related

>  <Form> (1,079)
free base

>  <CAS> (1,079)
552-94-3

>  <URL> (1,079)
http://selleckchem.com/products/sasapyrine.html

$$$$
Sulfaguanidine.cdx
csChFnd80/01132616052D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.4000    4.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6089    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896    3.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    3.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    7.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    9.1089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    7.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  7  9  2  0  0  0  0
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  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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M  END
>  <Mol_ID> (1,080)
1341

>  <Formula> (1,080)
C7H10N4O2S

>  <MolWeight> (1,080)
214.2449

>  <Cat> (1,080)
S4175

>  <Name> (1,080)
Sulfaguanidine

>  <Synonyms> (1,080)
N/A

>  <Target> (1,080)
Anti-infection

>  <Form> (1,080)
free base

>  <CAS> (1,080)
57-67-0

>  <URL> (1,080)
http://selleckchem.com/products/sulfaguanidine.html

$$$$
tiratricol.cdx
csChFnd80/01132616052D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,081)
1342

>  <Formula> (1,081)
C14H9I3O4

>  <MolWeight> (1,081)
621.93227

>  <Cat> (1,081)
S4185

>  <Name> (1,081)
Tiratricol

>  <Synonyms> (1,081)
triiodothyroacetic acid

>  <Target> (1,081)
THR

>  <Form> (1,081)
free base

>  <CAS> (1,081)
51-24-1

>  <URL> (1,081)
http://selleckchem.com/products/tiratricol.html

$$$$
triclabendazole.cdx
csChFnd80/01132616052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0239    2.7951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7215    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
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  8 11  2  0  0  0  0
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 15  8  1  0  0  0  0
 12 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,082)
1343

>  <Formula> (1,082)
C14H9Cl3N2OS

>  <MolWeight> (1,082)
359.65806

>  <Cat> (1,082)
S4114

>  <Name> (1,082)
Triclabendazole

>  <Synonyms> (1,082)
CGA-89317,tcbz

>  <Target> (1,082)
Microtubule Associated

>  <Form> (1,082)
free base

>  <CAS> (1,082)
68786-66-3

>  <URL> (1,082)
http://selleckchem.com/products/triclabendazole.html

$$$$
Uracil.cdx
csChFnd80/01132616052D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4267    2.0984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,083)
1345

>  <Formula> (1,083)
C4H4N2O2

>  <MolWeight> (1,083)
112.08676

>  <Cat> (1,083)
S4177

>  <Name> (1,083)
Uracil

>  <Synonyms> (1,083)
N/A

>  <Target> (1,083)
Others

>  <Form> (1,083)
free base

>  <CAS> (1,083)
66-22-8

>  <URL> (1,083)
http://selleckchem.com/products/uracil.html

$$$$
Primaquine diphosphate.cdx
csChFnd80/01132616052D

 29 28  0  0  0  0  0  0  0  0999 V2000
    4.8287    6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    7.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0411    3.4174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    7.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    9.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.7198    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    1.2082    3.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3724    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9724    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,084)
1346

>  <Formula> (1,084)
C15H27N3O9P2

>  <MolWeight> (1,084)
455.337102

>  <Cat> (1,084)
S4237

>  <Name> (1,084)
Primaquine Diphosphate

>  <Synonyms> (1,084)
N/A

>  <Target> (1,084)
Anti-infection

>  <Form> (1,084)
Diphosphate

>  <CAS> (1,084)
63-45-6

>  <URL> (1,084)
http://selleckchem.com/products/primaquine-diphosphate.html

$$$$
4SC-201(resminostat,BYK408740).cdx
csChFnd80/01132616052D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    9.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.1947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0995    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    4.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    4.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8300    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,085)
1347

>  <Formula> (1,085)
C16H19N3O4S

>  <MolWeight> (1,085)
349.40476

>  <Cat> (1,085)
S2693

>  <Name> (1,085)
Resminostat

>  <Synonyms> (1,085)
RAS2410

>  <Target> (1,085)
HDAC

>  <Form> (1,085)
free base

>  <CAS> (1,085)
864814-88-0

>  <URL> (1,085)
http://selleckchem.com/products/resminostat-ras2410.html

$$$$
Azaguanine-8.cdx
csChFnd80/01132616052D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  1 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,086)
1349

>  <Formula> (1,086)
C4H4N6O

>  <MolWeight> (1,086)
152.11416

>  <Cat> (1,086)
S4194

>  <Name> (1,086)
Azaguanine-8

>  <Synonyms> (1,086)
NSC-749, SF-337, SK 1150

>  <Target> (1,086)
DNA/RNA Synthesis

>  <Form> (1,086)
free base

>  <CAS> (1,086)
134-58-7

>  <URL> (1,086)
http://selleckchem.com/products/azaguanine-8.html

$$$$
Bemegride.cdx
csChFnd80/01132616052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239    1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174    1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,087)
1350

>  <Formula> (1,087)
C8H13NO2

>  <MolWeight> (1,087)
155.19432

>  <Cat> (1,087)
S4197

>  <Name> (1,087)
Bemegride

>  <Synonyms> (1,087)
Bemegrid,3-Ethyl-3-methylglutarimide

>  <Target> (1,087)
GABA Receptor

>  <Form> (1,087)
free base

>  <CAS> (1,087)
64-65-3

>  <URL> (1,087)
http://selleckchem.com/products/bemegride.html

$$$$
Bergapten.cdx
csChFnd80/01132616052D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,088)
1351

>  <Formula> (1,088)
C12H8O4

>  <MolWeight> (1,088)
216.18952

>  <Cat> (1,088)
S4239

>  <Name> (1,088)
Bergapten

>  <Synonyms> (1,088)
N/A

>  <Target> (1,088)
DNA/RNA Synthesis

>  <Form> (1,088)
free base

>  <CAS> (1,088)
484-20-8

>  <URL> (1,088)
http://selleckchem.com/products/bergapten.html

$$$$
Broxyquinoline.cdx
csChFnd80/01132616052D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3976    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,089)
1352

>  <Formula> (1,089)
C9H5Br2NO

>  <MolWeight> (1,089)
302.9501

>  <Cat> (1,089)
S4195

>  <Name> (1,089)
Broxyquinoline

>  <Synonyms> (1,089)
Dibromohydroxyquinoline

>  <Target> (1,089)
Anti-infection

>  <Form> (1,089)
free base

>  <CAS> (1,089)
521-74-4

>  <URL> (1,089)
http://selleckchem.com/products/broxyquinoline.html

$$$$
Cepharanthine.cdx
csChFnd80/01132616052D

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 41 19  1  0  0  0  0
 33 32  1  6  0  0  0
M  END
>  <Mol_ID> (1,090)
1353

>  <Formula> (1,090)
C37H38N2O6

>  <MolWeight> (1,090)
606.70742

>  <Cat> (1,090)
S4238

>  <Name> (1,090)
Cepharanthine

>  <Synonyms> (1,090)
NSC-623442

>  <Target> (1,090)
TNF-alpha

>  <Form> (1,090)
free base

>  <CAS> (1,090)
481-49-2

>  <URL> (1,090)
http://selleckchem.com/products/cepharanthine.html

$$$$
Deoxycorticosterone acetate.cdx
csChFnd80/01132616052D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,091)
1354

>  <Formula> (1,091)
C23H32O4

>  <MolWeight> (1,091)
372.49778

>  <Cat> (1,091)
S4243

>  <Name> (1,091)
Deoxycorticosterone acetate

>  <Synonyms> (1,091)
11-Deoxycorticosterone acetate, DOC acetate, Cortexone acetate

>  <Target> (1,091)
Adrenergic Receptor

>  <Form> (1,091)
free base

>  <CAS> (1,091)
56-47-3

>  <URL> (1,091)
http://selleckchem.com/products/deoxycorticosterone-acetate.html

$$$$
dirithromycin.cdx
csChFnd80/01132616052D

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    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1075    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0200    6.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6676    5.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3200    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  1  0  0  0
  4  8  1  1  0  0  0
  6  9  1  1  0  0  0
  3 10  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 18 19  1  0  0  0  0
 19 16  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 18  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 13  8  1  6  0  0  0
 14 33  1  0  0  0  0
 14 34  1  6  0  0  0
 17 35  1  1  0  0  0
 16 36  1  1  0  0  0
 19 37  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 38  1  0  0  0  0
 18 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 23  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 23 48  1  1  0  0  0
 23 49  1  0  0  0  0
 27 50  1  0  0  0  0
 50 21  1  0  0  0  0
 50 51  1  6  0  0  0
 20 52  1  6  0  0  0
 25 28  1  6  0  0  0
 21 53  1  6  0  0  0
 40 54  1  6  0  0  0
 41 55  1  1  0  0  0
 42 56  1  1  0  0  0
 42 57  1  0  0  0  0
 56 58  1  0  0  0  0
 38 36  1  1  0  0  0
 27 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
>  <Mol_ID> (1,092)
1355

>  <Formula> (1,092)
C42H78N2O14

>  <MolWeight> (1,092)
835.07372

>  <Cat> (1,092)
S4213

>  <Name> (1,092)
Dirithromycin

>  <Synonyms> (1,092)
LY-237216, ASE 136,Dynabac

>  <Target> (1,092)
Antibiotics,Bacterial

>  <Form> (1,092)
free base

>  <CAS> (1,092)
62013-04-1

>  <URL> (1,092)
http://selleckchem.com/products/dirithromycin.html

$$$$
domiphen bromide.cdx
csChFnd80/01132616052D

 25 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534    0.7024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7659    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6535    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4533    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9783    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1907    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8365    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5722    3.4537    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,093)
1356

>  <Formula> (1,093)
C22H40BrNO

>  <MolWeight> (1,093)
414.4631

>  <Cat> (1,093)
S4186

>  <Name> (1,093)
Domiphen Bromide

>  <Synonyms> (1,093)
NSC-39415

>  <Target> (1,093)
Potassium Channel

>  <Form> (1,093)
free base

>  <CAS> (1,093)
538-71-6

>  <URL> (1,093)
http://selleckchem.com/products/domiphen-bromide.html

$$$$
Doxylamine succinate.cdx
csChFnd80/01132616052D

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.8384   10.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409    9.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9458    9.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482   10.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457   11.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409   11.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    8.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4333    7.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    8.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    8.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    8.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    8.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4262    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6429    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8553    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0678    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0678    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2802    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,094)
1357

>  <Formula> (1,094)
C21H28N2O5

>  <MolWeight> (1,094)
388.45742

>  <Cat> (1,094)
S4240

>  <Name> (1,094)
Doxylamine Succinate

>  <Synonyms> (1,094)
N/A

>  <Target> (1,094)
Histamine Receptor

>  <Form> (1,094)
Succinate

>  <CAS> (1,094)
562-10-7

>  <URL> (1,094)
http://selleckchem.com/products/doxylamine-succinate.html

$$$$
Ethacridine lactate monohydrate.cdx
csChFnd80/01132616052D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.2082   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   13.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.8354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
  2 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,095)
1358

>  <Formula> (1,095)
C18H23N3O5

>  <MolWeight> (1,095)
361.39232

>  <Cat> (1,095)
S4196

>  <Name> (1,095)
Ethacridine lactate monohydrate

>  <Synonyms> (1,095)
Acrinol monohydrat

>  <Target> (1,095)
Anti-infection

>  <Form> (1,095)
Lactate

>  <CAS> (1,095)
6402-23-9

>  <URL> (1,095)
http://selleckchem.com/products/ethacridine-lactate-monohydrate.html

$$$$
Florfenicol.cdx
csChFnd80/01132616052D

 21 21  0  0  0  0  0  0  0  0999 V2000
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 16 17  1  0  0  0  0
  9 16  1  1  0  0  0
  8 18  1  6  0  0  0
  7 19  1  0  0  0  0
  7 20  2  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,096)
1359

>  <Formula> (1,096)
C12H14Cl2FNO4S

>  <MolWeight> (1,096)
358.2132632

>  <Cat> (1,096)
S4201

>  <Name> (1,096)
Florfenicol

>  <Synonyms> (1,096)
SCH-25298,(-)-Florfenicol

>  <Target> (1,096)
Bacterial

>  <Form> (1,096)
free base

>  <CAS> (1,096)
73231-34-2

>  <URL> (1,096)
http://selleckchem.com/products/florfenicol.html

$$$$
Nicardipine hydrochloride.cdx
csChFnd80/01132616052D

 36 37  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.9167    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8371    4.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    7.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    2.9142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    2.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    5.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.1094    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2578    8.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.4094    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.5511    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
  9 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,097)
1361

>  <Formula> (1,097)
C26H30ClN3O6

>  <MolWeight> (1,097)
515.9859

>  <Cat> (1,097)
S4181

>  <Name> (1,097)
Nicardipine HCl

>  <Synonyms> (1,097)
RS-69216,YC-93

>  <Target> (1,097)
ADC Cytotoxin,Calcium Channel

>  <Form> (1,097)
Hydrochloride

>  <CAS> (1,097)
54527-84-3

>  <URL> (1,097)
http://selleckchem.com/products/nicardipine-hcl.html

$$$$
Serotonin hydrochloride.cdx
csChFnd80/01132616052D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939    3.1128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6346    2.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,098)
1363

>  <Formula> (1,098)
C10H13ClN2O

>  <MolWeight> (1,098)
212.67602

>  <Cat> (1,098)
S4244

>  <Name> (1,098)
Serotonin HCl

>  <Synonyms> (1,098)
5-HT HCl

>  <Target> (1,098)
5-HT Receptor

>  <Form> (1,098)
Hydrochloride

>  <CAS> (1,098)
153-98-0

>  <URL> (1,098)
http://selleckchem.com/products/serotonin-hcl.html

$$$$
sucralose.cdx
csChFnd80/01132616052D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.7900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.3900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.6900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.4900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    1.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3285    1.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.8609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5653    4.0734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1959    3.7823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    5.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    4.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    2.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1328    5.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728    3.8438    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
  6 13  1  1  0  0  0
  1 14  1  1  0  0  0
  2 15  1  1  0  0  0
 12 16  1  1  0  0  0
 10 17  1  1  0  0  0
  4  7  1  6  0  0  0
  8 18  1  6  0  0  0
 11 19  1  6  0  0  0
  3 20  1  6  0  0  0
 13 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,099)
1364

>  <Formula> (1,099)
C12H19Cl3O8

>  <MolWeight> (1,099)
397.63346

>  <Cat> (1,099)
S4214

>  <Name> (1,099)
Sucralose

>  <Synonyms> (1,099)
E955,Trichloro Sucrose

>  <Target> (1,099)
Others

>  <Form> (1,099)
free base

>  <CAS> (1,099)
56038-13-2

>  <URL> (1,099)
http://selleckchem.com/products/sucralose.html

$$$$
teriflunomide.cdx
csChFnd80/01132616052D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    4.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0079    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4079    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  3  0  0  0  0
M  END
>  <Mol_ID> (1,100)
1365

>  <Formula> (1,100)
C12H9F3N2O2

>  <MolWeight> (1,100)
270.2072696

>  <Cat> (1,100)
S4169

>  <Name> (1,100)
Teriflunomide

>  <Synonyms> (1,100)
A77 1726, HMR-1726

>  <Target> (1,100)
Dehydrogenase,Immunology & Inflammation related

>  <Form> (1,100)
free base

>  <CAS> (1,100)
163451-81-8

>  <URL> (1,100)
http://selleckchem.com/products/teriflunomide.html

$$$$
Valnemulin HCl.cdx
csChFnd80/01132616052D

 41 42  0  0  0  0  0  0  0  0999 V2000
    2.1619    3.6917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1619    2.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1553    1.2934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5602    1.2934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5536    2.2868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5536    3.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602    4.6851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1553    4.6851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8258    4.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258    1.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931    5.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959    5.9785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5189    6.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4839    6.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3845    5.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9909    7.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7631    5.3334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2411    6.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    7.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6197    6.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    8.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5202    5.8214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8988    6.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7994    4.9935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3768    7.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1780    5.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0786    4.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6560    6.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3214    3.6776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106    2.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2536    1.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9005    1.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    5.6785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1619    4.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261    6.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685    3.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,101)
1366

>  <Formula> (1,101)
C31H53ClN2O5S

>  <MolWeight> (1,101)
601.28092

>  <Cat> (1,101)
S4216

>  <Name> (1,101)
Valnemulin HCl

>  <Synonyms> (1,101)
N/A

>  <Target> (1,101)
Bacterial

>  <Form> (1,101)
Hydrochloride

>  <CAS> (1,101)
133868-46-9

>  <URL> (1,101)
http://selleckchem.com/products/valnemulin-hcl.html

$$$$
b-AP15.cdx
csChFnd80/01132616052D

 31 33  0  0  0  0  0  0  0  0999 V2000
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   15.7617    3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  2  9  1  0  0  0  0
  8 12  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,102)
1367

>  <Formula> (1,102)
C22H17N3O6

>  <MolWeight> (1,102)
419.38688

>  <Cat> (1,102)
S4920

>  <Name> (1,102)
b-AP15

>  <Synonyms> (1,102)
NSC687852

>  <Target> (1,102)
DUB

>  <Form> (1,102)
free base

>  <CAS> (1,102)
1009817-63-3

>  <URL> (1,102)
http://selleckchem.com/products/b-ap15.html

$$$$
cetrimonium bromide.cdx
csChFnd80/01132616052D

 21 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  6  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,103)
1368

>  <Formula> (1,103)
C19H42BrN

>  <MolWeight> (1,103)
364.44748

>  <Cat> (1,103)
S4242

>  <Name> (1,103)
Cetrimonium Bromide (CTAB)

>  <Synonyms> (1,103)
N/A

>  <Target> (1,103)
Anti-infection

>  <Form> (1,103)
free base

>  <CAS> (1,103)
57-09-0

>  <URL> (1,103)
http://selleckchem.com/products/cetrimonium-bromide.html

$$$$
Difluprednate.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,104)
1369

>  <Formula> (1,104)
C27H34F2O7

>  <MolWeight> (1,104)
508.5514664

>  <Cat> (1,104)
S4095

>  <Name> (1,104)
Difluprednate

>  <Synonyms> (1,104)
CM 9155

>  <Target> (1,104)
Others

>  <Form> (1,104)
free base

>  <CAS> (1,104)
23674-86-4

>  <URL> (1,104)
http://selleckchem.com/products/difluprednate.html

$$$$
Diminazene aceturate.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,105)
1370

>  <Formula> (1,105)
C22H29N9O6

>  <MolWeight> (1,105)
515.52236

>  <Cat> (1,105)
S4104

>  <Name> (1,105)
Diminazene Aceturate

>  <Synonyms> (1,105)
Diminazene diaceturate

>  <Target> (1,105)
ACE,Parasite

>  <Form> (1,105)
Aceturate

>  <CAS> (1,105)
908-54-3

>  <URL> (1,105)
http://selleckchem.com/products/diminazene-aceturate.html

$$$$
Eprosartan mesylate.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,106)
1372

>  <Formula> (1,106)
C24H28N2O7S2

>  <MolWeight> (1,106)
520.61832

>  <Cat> (1,106)
S4102

>  <Name> (1,106)
Eprosartan Mesylate

>  <Synonyms> (1,106)
SKF-108566J

>  <Target> (1,106)
Angiotensin Receptor

>  <Form> (1,106)
Mesylate

>  <CAS> (1,106)
144143-96-4

>  <URL> (1,106)
http://selleckchem.com/products/eprosartan-mesylate.html

$$$$
Fenspiride hydrochloride.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,107)
1374

>  <Formula> (1,107)
C15H21ClN2O2

>  <MolWeight> (1,107)
296.79244

>  <Cat> (1,107)
S4090

>  <Name> (1,107)
Fenspiride HCl

>  <Synonyms> (1,107)
Decaspiride

>  <Target> (1,107)
PDE

>  <Form> (1,107)
Hydrochloride

>  <CAS> (1,107)
5053-08-7

>  <URL> (1,107)
http://selleckchem.com/products/Fenspiride-hcl.html

$$$$
flumethasone.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,108)
1375

>  <Formula> (1,108)
C22H28F2O5

>  <MolWeight> (1,108)
410.4515264

>  <Cat> (1,108)
S4088

>  <Name> (1,108)
Flumethasone

>  <Synonyms> (1,108)
RS-2177, NSC-54702,Flumetasone

>  <Target> (1,108)
Glucocorticoid Receptor

>  <Form> (1,108)
free base

>  <CAS> (1,108)
2135-17-3

>  <URL> (1,108)
http://selleckchem.com/products/flumethasone.html

$$$$
Halcinonide.cdx
csChFnd80/01132616052D

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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
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 17 12  1  0  0  0  0
 17 18  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 12 22  1  1  0  0  0
  9 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
  2 26  2  0  0  0  0
  5 27  1  1  0  0  0
 14 28  1  1  0  0  0
 19 17  1  0  0  0  0
 21 29  1  0  0  0  0
 16 30  1  6  0  0  0
 18 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,109)
1376

>  <Formula> (1,109)
C24H32ClFO5

>  <MolWeight> (1,109)
454.9592832

>  <Cat> (1,109)
S4098

>  <Name> (1,109)
Halcinonide

>  <Synonyms> (1,109)
SQ-18566

>  <Target> (1,109)
Immunology & Inflammation related

>  <Form> (1,109)
free base

>  <CAS> (1,109)
3093-35-4

>  <URL> (1,109)
http://selleckchem.com/products/halcinonide.html

$$$$
halobetasol propionate .cdx
csChFnd80/01132616052D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.7951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3798    6.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0774    5.0378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0774    7.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4726    7.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 12 23  1  1  0  0  0
 16 24  1  1  0  0  0
 14 25  1  1  0  0  0
  5 26  1  1  0  0  0
  9 27  1  1  0  0  0
 17 28  1  6  0  0  0
  7 29  1  6  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,110)
1377

>  <Formula> (1,110)
C25H31ClF2O5

>  <MolWeight> (1,110)
484.9604464

>  <Cat> (1,110)
S4089

>  <Name> (1,110)
Halobetasol Propionate

>  <Synonyms> (1,110)
BMY-30056, CGP-14458,Ulobetasol propionate

>  <Target> (1,110)
Phospholipase (e.g. PLA)

>  <Form> (1,110)
free base

>  <CAS> (1,110)
66852-54-8

>  <URL> (1,110)
http://selleckchem.com/products/halobetasol-propionate.html

$$$$
loxapine succinate.cdx
csChFnd80/01132616052D

 31 33  0  0  0  0  0  0  0  0999 V2000
    4.6231    8.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5070    7.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2043    9.7016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243    8.3678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031    5.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411    7.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778   10.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009    9.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597    7.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483    5.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357    5.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8691    6.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9378   12.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1609   11.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6822    5.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    7.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5748    5.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2046    7.2135    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3344   12.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636    4.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157   13.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225    5.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5874    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2247    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,111)
1381

>  <Formula> (1,111)
C22H24ClN3O5

>  <MolWeight> (1,111)
445.89606

>  <Cat> (1,111)
S4086

>  <Name> (1,111)
Loxapine Succinate

>  <Synonyms> (1,111)
NSC 759578

>  <Target> (1,111)
5-HT Receptor,Dopamine Receptor

>  <Form> (1,111)
Succinate

>  <CAS> (1,111)
27833-64-3

>  <URL> (1,111)
http://selleckchem.com/products/loxapine-succinate.html

$$$$
MDBN.cdx
csChFnd80/01132616052D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,112)
1382

>  <Formula> (1,112)
C9H7NO4

>  <MolWeight> (1,112)
193.15618

>  <Cat> (1,112)
S4921

>  <Name> (1,112)
MNS (3,4-Methylenedioxy-¦Â-nitrostyrene)

>  <Synonyms> (1,112)
MDBN

>  <Target> (1,112)
p97,Src,Syk,Tyrosinase

>  <Form> (1,112)
free base

>  <CAS> (1,112)
1485-00-3

>  <URL> (1,112)
http://selleckchem.com/products/mdbn.html

$$$$
Vitamin A acetate.cdx
csChFnd80/01132616052D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4549    2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    1.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656    1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070    2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350    0.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308    0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756    2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2964    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096    1.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7176    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9310    1.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1389    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9310    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3524    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5602    2.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7737    1.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9816    2.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,113)
1384

>  <Formula> (1,113)
C22H32O2

>  <MolWeight> (1,113)
328.48828

>  <Cat> (1,113)
S4083

>  <Name> (1,113)
Vitamin A Acetate

>  <Synonyms> (1,113)
Retinyl (Retinol) Acetate

>  <Target> (1,113)
Vitamin

>  <Form> (1,113)
free base

>  <CAS> (1,113)
127-47-9

>  <URL> (1,113)
http://selleckchem.com/products/vitamin-a-acetate.html

$$$$
Voglibose.cdx
csChFnd80/01132616052D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5292    5.2822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3290    5.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077    5.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
  1 10  1  6  0  0  0
  3 11  1  6  0  0  0
  2 12  1  1  0  0  0
  4 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,114)
1385

>  <Formula> (1,114)
C10H21NO7

>  <MolWeight> (1,114)
267.27624

>  <Cat> (1,114)
S4101

>  <Name> (1,114)
Voglibose

>  <Synonyms> (1,114)
AO 128

>  <Target> (1,114)
Carbohydrate Metabolism

>  <Form> (1,114)
free base

>  <CAS> (1,114)
83480-29-9

>  <URL> (1,114)
http://selleckchem.com/products/voglibose.html

$$$$
Benzbromarone .cdx
csChFnd80/01132616052D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.8123    2.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6114    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683    3.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    2.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123    0.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0108    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288    4.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3679    4.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7552    0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5136    3.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8780    3.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    5.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3379    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7823    2.3232    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.8350    7.0164    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.7218    4.8492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,115)
1387

>  <Formula> (1,115)
C17H12Br2O3

>  <MolWeight> (1,115)
424.08338

>  <Cat> (1,115)
S4221

>  <Name> (1,115)
Benzbromarone

>  <Synonyms> (1,115)
Desuric

>  <Target> (1,115)
P450 (e.g. CYP17)

>  <Form> (1,115)
free base

>  <CAS> (1,115)
3562-84-3

>  <URL> (1,115)
http://selleckchem.com/products/benzbromarone.html

$$$$
Benzethonium chloride.cdx
csChFnd80/01132616052D

 31 31  0  0  0  0  0  0  0  0999 V2000
    4.4487    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    2.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    5.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    2.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    1.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    4.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945    5.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3069    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5193    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7318    5.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9442    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1566    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3691    5.7636    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.5815    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4692    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2690    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7940    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0106    5.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2273    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2273    7.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0106    7.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7940    7.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    1.8148    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,116)
1388

>  <Formula> (1,116)
C27H42ClNO2

>  <MolWeight> (1,116)
448.08088

>  <Cat> (1,116)
S4162

>  <Name> (1,116)
Benzethonium Chloride

>  <Synonyms> (1,116)
N/A

>  <Target> (1,116)
AChR

>  <Form> (1,116)
Chloride

>  <CAS> (1,116)
121-54-0

>  <URL> (1,116)
http://selleckchem.com/products/benzethonium-chloride.html

$$$$
Benzocaine.cdx
csChFnd80/01132616052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,117)
1389

>  <Formula> (1,117)
C9H11NO2

>  <MolWeight> (1,117)
165.18914

>  <Cat> (1,117)
S4210

>  <Name> (1,117)
Benzocaine

>  <Synonyms> (1,117)
ethyl 4-aminobenzoate

>  <Target> (1,117)
Sodium Channel

>  <Form> (1,117)
Free Base

>  <CAS> (1,117)
94-09-7

>  <URL> (1,117)
http://selleckchem.com/products/benzocaine.html

$$$$
Benzylpenicillin sodium.cdx
csChFnd80/01132616052D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.1553    8.8185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    7.4169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4321    9.3350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7934    8.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    7.3147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5911    7.0707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345    8.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010   10.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    9.6585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648    6.2932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3277    9.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4127    7.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136   11.6616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1403   11.0771    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4130    5.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597    3.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637    4.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138    2.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927    2.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256    0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296    1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    6.0380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7269    5.0221    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 24  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  6  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,118)
1391

>  <Formula> (1,118)
C16H17N2NaO4S

>  <MolWeight> (1,118)
356.37195

>  <Cat> (1,118)
S4160

>  <Name> (1,118)
Penicillin G Sodium

>  <Synonyms> (1,118)
Benzylpenicillin Sodium

>  <Target> (1,118)
Antibiotics,Antibiotics for Mammalian Cell Culture,Antibiotics for Plant Cell Culture

>  <Form> (1,118)
Sodium Salt

>  <CAS> (1,118)
69-57-8

>  <URL> (1,118)
http://selleckchem.com/products/benzylpenicillin-sodium.html

$$$$
Bezafibrate .cdx
csChFnd80/01132616052D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    9.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    9.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4412    7.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    9.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412   10.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2412    9.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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M  END
>  <Mol_ID> (1,119)
1392

>  <Formula> (1,119)
C19H20ClNO4

>  <MolWeight> (1,119)
361.8194

>  <Cat> (1,119)
S4159

>  <Name> (1,119)
Bezafibrate

>  <Synonyms> (1,119)
BM 15075

>  <Target> (1,119)
PPAR

>  <Form> (1,119)
free base

>  <CAS> (1,119)
41859-67-0

>  <URL> (1,119)
http://selleckchem.com/products/bezafibrate.html

$$$$
Chromocarb.cdx
csChFnd80/01132616052D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,120)
1394

>  <Formula> (1,120)
C10H6O4

>  <MolWeight> (1,120)
190.15224

>  <Cat> (1,120)
S4208

>  <Name> (1,120)
Chromocarb

>  <Synonyms> (1,120)
Atremon

>  <Target> (1,120)
Others

>  <Form> (1,120)
free base

>  <CAS> (1,120)
4940-39-0

>  <URL> (1,120)
http://selleckchem.com/products/chromocarb.html

$$$$
Clofibric acid.cdx
csChFnd80/01132616052D

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    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3706    0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,121)
1395

>  <Formula> (1,121)
C10H11ClO3

>  <MolWeight> (1,121)
214.64554

>  <Cat> (1,121)
S4207

>  <Name> (1,121)
Clofibric Acid

>  <Synonyms> (1,121)
Chlorofibrinic acid

>  <Target> (1,121)
PPAR

>  <Form> (1,121)
free base

>  <CAS> (1,121)
882-09-7

>  <URL> (1,121)
http://selleckchem.com/products/clofibric-acid.html

$$$$
Cysteamine HCl.cdx
csChFnd80/01132616052D

  5  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
>  <Mol_ID> (1,122)
1396

>  <Formula> (1,122)
C2H8ClNS

>  <MolWeight> (1,122)
113.60962

>  <Cat> (1,122)
S4206

>  <Name> (1,122)
Cysteamine HCl

>  <Synonyms> (1,122)
Mercaptamine

>  <Target> (1,122)
Antioxidant

>  <Form> (1,122)
Hydrochloride

>  <CAS> (1,122)
156-57-0

>  <URL> (1,122)
http://selleckchem.com/products/cysteamine-hcl.html

$$$$
Erythritol.cdx
csChFnd80/01132616052D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6928    1.8613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3969    1.3934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.9283    3.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1612    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,123)
1398

>  <Formula> (1,123)
C4H10O4

>  <MolWeight> (1,123)
122.1198

>  <Cat> (1,123)
S4224

>  <Name> (1,123)
Erythritol

>  <Synonyms> (1,123)
meso-Erythritol

>  <Target> (1,123)
Others

>  <Form> (1,123)
free base

>  <CAS> (1,123)
149-32-6

>  <URL> (1,123)
http://selleckchem.com/products/erythritol.html

$$$$
fidaxomicin.cdx
csChFnd80/01132616052D

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M  CFW   8 B_NG_STER 2
M  CFW  12 B_NG_STER 2
M  END
>  <Mol_ID> (1,124)
1399

>  <Formula> (1,124)
C52H74Cl2O18

>  <MolWeight> (1,124)
1058.03916

>  <Cat> (1,124)
S4227

>  <Name> (1,124)
Fidaxomicin

>  <Synonyms> (1,124)
OPT-80, PAR-101,Dificid

>  <Target> (1,124)
DNA/RNA Synthesis

>  <Form> (1,124)
free base

>  <CAS> (1,124)
873857-62-6

>  <URL> (1,124)
http://selleckchem.com/products/fidaxomicin.html

$$$$
Liothyronine Sodium.cdx
csChFnd80/01132616052D

 24 24  0  0  0  0  0  0  0  0999 V2000
    6.0703    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    1.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    4.2003    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7090    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3981    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    2.0972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    5.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3475    3.5012    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.3916    3.5077    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  1  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,125)
1402

>  <Formula> (1,125)
C15H11I3NNaO4

>  <MolWeight> (1,125)
672.95532

>  <Cat> (1,125)
S4217

>  <Name> (1,125)
Liothyronine Sodium

>  <Synonyms> (1,125)
Cytomel

>  <Target> (1,125)
THR

>  <Form> (1,125)
sodium

>  <CAS> (1,125)
55-06-1

>  <URL> (1,125)
http://selleckchem.com/products/liothyronine-sodium.html

$$$$
mevastatin.cdx
csChFnd80/01132616052D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.7009    8.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    9.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    6.3003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2739    8.4028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9073    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    7.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    2.1023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8539    2.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6405    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    4.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    2.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2739    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    2.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6405    6.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    4.1978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6405    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    3.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  6  1  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  6  0  0  0
  7  4  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  1  0  0  0
 18  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
 15 10  1  0  0  0  0
 10 29  1  1  0  0  0
 11 14  1  6  0  0  0
 23 11  1  0  0  0  0
 12 14  1  0  0  0  0
 20 12  2  0  0  0  0
 22 12  1  0  0  0  0
 16 13  1  0  0  0  0
 21 13  2  0  0  0  0
 15 18  1  1  0  0  0
 19 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 19 25  1  1  0  0  0
 24 21  1  0  0  0  0
 26 22  1  0  0  0  0
 22 27  1  1  0  0  0
 23 24  1  0  0  0  0
 28 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,126)
1403

>  <Formula> (1,126)
C23H34O5

>  <MolWeight> (1,126)
390.51306

>  <Cat> (1,126)
S4223

>  <Name> (1,126)
Mevastatin

>  <Synonyms> (1,126)
ML-236B,Compactin

>  <Target> (1,126)
HMG-CoA Reductase

>  <Form> (1,126)
free base

>  <CAS> (1,126)
73573-88-3

>  <URL> (1,126)
http://selleckchem.com/products/mevastatin.html

$$$$
Mexiletine Hydrochloride.cdx
csChFnd80/01132616052D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.4411    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    2.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    2.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    4.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8822    1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    2.7534    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2848    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    4.0491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3402    3.8641    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,127)
1404

>  <Formula> (1,127)
C11H18ClNO

>  <MolWeight> (1,127)
215.71972

>  <Cat> (1,127)
S4225

>  <Name> (1,127)
Mexiletine HCl

>  <Synonyms> (1,127)
KO1173,Mexitil

>  <Target> (1,127)
Sodium Channel

>  <Form> (1,127)
Hydrochloride

>  <CAS> (1,127)
5370-01-4

>  <URL> (1,127)
http://selleckchem.com/products/mexiletine-hcl.html

$$$$
Nithiamide.cdx
csChFnd80/01132616052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.4861    2.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065    1.7395    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727    3.9852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843    2.8018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377    2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074    3.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908    1.3967    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.6942    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0487    2.0113    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1381    0.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  6  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,128)
1405

>  <Formula> (1,128)
C5H5N3O3S

>  <MolWeight> (1,128)
187.1765

>  <Cat> (1,128)
S4232

>  <Name> (1,128)
Nithiamide

>  <Synonyms> (1,128)
CL 5279

>  <Target> (1,128)
Anti-infection

>  <Form> (1,128)
free base

>  <CAS> (1,128)
140-40-9

>  <URL> (1,128)
http://selleckchem.com/products/nithiamide.html

$$$$
Oxaprozin.cdx
csChFnd80/01132616052D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1722    5.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2416    4.1235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3879    5.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089    6.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    6.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8044    5.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0126    6.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5582    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    6.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2208    5.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0126    7.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  7  1  0  0  0  0
  6 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  6  1  0  0  0  0
 10 21  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,129)
1406

>  <Formula> (1,129)
C18H15NO3

>  <MolWeight> (1,129)
293.3166

>  <Cat> (1,129)
S4230

>  <Name> (1,129)
Oxaprozin

>  <Synonyms> (1,129)
WY-21743,nsc 310839

>  <Target> (1,129)
COX

>  <Form> (1,129)
free base

>  <CAS> (1,129)
21256-18-8

>  <URL> (1,129)
http://selleckchem.com/products/oxaprozin.html

$$$$
pheniramine maleate .cdx
csChFnd80/01132616052D

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7333    4.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9457    5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5251    5.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7333    3.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1540    4.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1540    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3622    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9457    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,130)
1408

>  <Formula> (1,130)
C20H24N2O4

>  <MolWeight> (1,130)
356.41556

>  <Cat> (1,130)
S4045

>  <Name> (1,130)
Pheniramine Maleate

>  <Synonyms> (1,130)
N/A

>  <Target> (1,130)
Histamine Receptor

>  <Form> (1,130)
Maleate

>  <CAS> (1,130)
132-20-7

>  <URL> (1,130)
http://selleckchem.com/products/pheniramine-maleate.html

$$$$
Pilocarpine HCl.cdx
csChFnd80/01132616052D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.1810    3.5554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1070    2.1574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3437    4.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703    4.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427    1.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823    1.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488    0.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8506    4.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887    2.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319    3.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858    5.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1766    2.0398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    6.4521    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,131)
1409

>  <Formula> (1,131)
C11H17ClN2O2

>  <MolWeight> (1,131)
244.71788

>  <Cat> (1,131)
S4231

>  <Name> (1,131)
Pilocarpine HCl

>  <Synonyms> (1,131)
NSC 5746 HCl

>  <Target> (1,131)
AChR

>  <Form> (1,131)
Hydrochloride

>  <CAS> (1,131)
54-71-7

>  <URL> (1,131)
http://selleckchem.com/products/pilocarpine-hcl.html

$$$$
Flopropione.cdx
csChFnd80/01132616052D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6382    2.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4611    3.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621    1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    2.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519    3.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371    4.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528    0.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    3.8463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7869    1.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,132)
1415

>  <Formula> (1,132)
C9H10O4

>  <MolWeight> (1,132)
182.1733

>  <Cat> (1,132)
S4249

>  <Name> (1,132)
Flopropione

>  <Synonyms> (1,132)
N/A

>  <Target> (1,132)
5-HT Receptor

>  <Form> (1,132)
free base

>  <CAS> (1,132)
2295-58-1

>  <URL> (1,132)
http://selleckchem.com/products/flopropione.html

$$$$
S4246.cdx
csChFnd80/01132616052D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.5079    5.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    4.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649    3.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670    2.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    4.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325    5.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3323    5.0548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6501    6.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5344    4.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    2.3333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  1  0  0  0
A   12
relative stereochemistry
M  END
>  <Mol_ID> (1,133)
1416

>  <Formula> (1,133)
C9H12ClNR

>  <MolWeight> (1,133)
169.65128

>  <Cat> (1,133)
S4246

>  <Name> (1,133)
Tranylcypromine (2-PCPA) HCl

>  <Synonyms> (1,133)
SKF-385 HCl, Parnate,2-PCPA

>  <Target> (1,133)
MAO

>  <Form> (1,133)
Hydrochloride

>  <CAS> (1,133)
1986-47-6

>  <URL> (1,133)
http://selleckchem.com/products/tranylcypromine-2-pcpa-hcl.html

$$$$
Sulfamethoxypyridazine.cdx
csChFnd80/01132616052D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.7999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9745    4.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5745    1.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 14 17  1  0  0  0  0
 10 11  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,134)
1417

>  <Formula> (1,134)
C11H12N4O3S

>  <MolWeight> (1,134)
280.30298

>  <Cat> (1,134)
S4250

>  <Name> (1,134)
Sulfamethoxypyridazine

>  <Synonyms> (1,134)
CL 13494

>  <Target> (1,134)
Anti-infection

>  <Form> (1,134)
free base

>  <CAS> (1,134)
80-35-3

>  <URL> (1,134)
http://selleckchem.com/products/sulfamethoxypyridazine.html

$$$$
Phenothiazine.cdx
csChFnd80/01132616052D

 14 16  0  0  0  0  0  0  0  0999 V2000
    2.4326    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.7821    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,135)
1418

>  <Formula> (1,135)
C12H9NS

>  <MolWeight> (1,135)
199.27156

>  <Cat> (1,135)
S4251

>  <Name> (1,135)
Phenothiazine

>  <Synonyms> (1,135)
ENT 38

>  <Target> (1,135)
Dopamine Receptor

>  <Form> (1,135)
free base

>  <CAS> (1,135)
92-84-2

>  <URL> (1,135)
http://selleckchem.com/products/phenothiazine.html

$$$$
Epinastine HCl.cdx
csChFnd80/01132616052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.5193    3.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    3.6741    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4917    2.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    5.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813    5.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934    4.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6764    1.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    6.0943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    7.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    8.1943    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  6 18  2  0  0  0  0
  7 15  2  0  0  0  0
  8 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,136)
1419

>  <Formula> (1,136)
C16H16ClN3

>  <MolWeight> (1,136)
285.77134

>  <Cat> (1,136)
S4253

>  <Name> (1,136)
Epinastine HCl

>  <Synonyms> (1,136)
WAL-801CL HCl

>  <Target> (1,136)
Histamine Receptor

>  <Form> (1,136)
Hydrochloride

>  <CAS> (1,136)
108929-04-0

>  <URL> (1,136)
http://selleckchem.com/products/epinastine-hcl.html

$$$$
HA14-1.cdx
csChFnd80/01132616052D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0791    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5024    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  9 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  2  0  0  0  0
  7 26  1  1  0  0  0
 19 20  3  0  0  0  0
M  END
>  <Mol_ID> (1,137)
1420

>  <Formula> (1,137)
C17H17BrN2O5

>  <MolWeight> (1,137)
409.23128

>  <Cat> (1,137)
S1071

>  <Name> (1,137)
HA14-1

>  <Synonyms> (1,137)
N/A

>  <Target> (1,137)
Bcl-2

>  <Form> (1,137)
free base

>  <CAS> (1,137)
65673-63-4

>  <URL> (1,137)
http://selleckchem.com/products/HA14-1.html

$$$$
Latrepirdine.cdx
csChFnd80/01132616052D

 26 27  0  0  0  0  0  0  0  0999 V2000
   12.0379    7.6833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1705    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7379    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3378    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4013   10.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365   10.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    9.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5357    8.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9052    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6748   10.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5400    8.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054   11.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9777   11.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 13  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 15 17  1  0  0  0  0
  1 14  1  0  0  0  0
  6 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,138)
1421

>  <Formula> (1,138)
C21H27Cl2N3

>  <MolWeight> (1,138)
392.36518

>  <Cat> (1,138)
S1245

>  <Name> (1,138)
Latrepirdine 2HCl

>  <Synonyms> (1,138)
N/A

>  <Target> (1,138)
5-HT Receptor,GluR,Histamine Receptor

>  <Form> (1,138)
Dihydrochloride

>  <CAS> (1,138)
97657-92-6

>  <URL> (1,138)
http://selleckchem.com/products/Dimebon.html

$$$$
Bazedoxifene acetate.cdx
csChFnd80/01132616052D

 39 42  0  0  0  0  0  0  0  0999 V2000
    5.7580    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7580    5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9705    8.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5144    5.4812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3373    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5144    7.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498    8.0114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7324    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4779    1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4453    3.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7601    1.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    1.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4080    0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6204    0.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 12  1  0  0  0  0
  7 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 13 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 29  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
M  END
>  <Mol_ID> (1,139)
1422

>  <Formula> (1,139)
C32H38N2O5

>  <MolWeight> (1,139)
530.65452

>  <Cat> (1,139)
S2167

>  <Name> (1,139)
Bazedoxifene (TSE-424) acetate

>  <Synonyms> (1,139)
WAY-140424,TSE-424 acetate

>  <Target> (1,139)
Estrogen/progestogen Receptor

>  <Form> (1,139)
Acetate

>  <CAS> (1,139)
198481-33-3

>  <URL> (1,139)
http://selleckchem.com/products/Bazedoxifene-acetate.html

$$$$
Aloe-emodin.cdx
csChFnd80/01132616052D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10  2  1  0  0  0  0
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 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
  7 16  2  0  0  0  0
 10 17  2  0  0  0  0
  6 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,140)
1423

>  <Formula> (1,140)
C15H10O5

>  <MolWeight> (1,140)
270.2369

>  <Cat> (1,140)
S2259

>  <Name> (1,140)
Aloe-emodin

>  <Synonyms> (1,140)
NSC 38628, Rhabarberone

>  <Target> (1,140)
IFN

>  <Form> (1,140)
free base

>  <CAS> (1,140)
481-72-1

>  <URL> (1,140)
http://selleckchem.com/products/Aloe-emodin.html

$$$$
Daidzin.cdx
csChFnd80/01132616052D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,141)
1424

>  <Formula> (1,141)
C21H20O9

>  <MolWeight> (1,141)
416.3781

>  <Cat> (1,141)
S2289

>  <Name> (1,141)
Daidzin

>  <Synonyms> (1,141)
Daidzoside, Daidzein 7-O-glucoside, Daidzein 7-glucoside

>  <Target> (1,141)
Dehydrogenase

>  <Form> (1,141)
Free Base

>  <CAS> (1,141)
552-66-9

>  <URL> (1,141)
http://selleckchem.com/products/Daidzin.html

$$$$
VX-745.cdx
csChFnd80/01132616052D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  9  1  0  0  0  0
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 17 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 23 24  2  0  0  0  0
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 26 21  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,142)
1427

>  <Formula> (1,142)
C19H9Cl2F2N3OS

>  <MolWeight> (1,142)
436.2620664

>  <Cat> (1,142)
S1458

>  <Name> (1,142)
Neflamapimod (VX-745)

>  <Synonyms> (1,142)
N/A

>  <Target> (1,142)
p38 MAPK

>  <Form> (1,142)
free base

>  <CAS> (1,142)
209410-46-8

>  <URL> (1,142)
http://selleckchem.com/products/VX-745.html

$$$$
untitled.cdx
csChFnd80/01132616052D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.2572    1.2898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8425    1.2140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.4421    3.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9912    2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2908    4.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  0  0  0  0
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 16  9  1  0  0  0  0
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 17 21  1  0  0  0  0
  5  8  1  1  0  0  0
  1 23  1  6  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (1,143)
1428

>  <Formula> (1,143)
C13H16N6O4

>  <MolWeight> (1,143)
320.30394

>  <Cat> (1,143)
S1117

>  <Name> (1,143)
Triciribine (NSC 154020)

>  <Synonyms> (1,143)
VD-0002, vqd-002, API-2, TCN

>  <Target> (1,143)
Akt,DNA/RNA Synthesis,HIV

>  <Form> (1,143)
free base

>  <CAS> (1,143)
35943-35-2

>  <URL> (1,143)
http://selleckchem.com/products/Triciribine.html

$$$$
quinacrine dihydrochloride.cdx
csChFnd80/01132616052D

 30 30  0  0  0  0  0  0  0  0999 V2000
    9.0535    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2802    2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8634    2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0535    4.2192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2717    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5059    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8362    0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2639    4.9180    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   11.4805    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,144)
1429

>  <Formula> (1,144)
C23H32Cl3N3O

>  <MolWeight> (1,144)
472.87868

>  <Cat> (1,144)
S4255

>  <Name> (1,144)
Quinacrine 2HCl

>  <Synonyms> (1,144)
Quinacrine dihydrochloride

>  <Target> (1,144)
Phospholipase (e.g. PLA)

>  <Form> (1,144)
Dihydrochloride

>  <CAS> (1,144)
69-05-6

>  <URL> (1,144)
http://selleckchem.com/products/quinacrine-2hcl.html

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/01132616052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0680    5.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,145)
1430

>  <Formula> (1,145)
C8H7NO2S

>  <MolWeight> (1,145)
181.21168

>  <Cat> (1,145)
S2930

>  <Name> (1,145)
Pifithrin-¦Ì

>  <Synonyms> (1,145)
NSC 303580, PFT¦Ì, 2-Phenylethynesulfonamide

>  <Target> (1,145)
Autophagy,HSP (HSP90),p53

>  <Form> (1,145)
free base

>  <CAS> (1,145)
64984-31-2

>  <URL> (1,145)
http://selleckchem.com/products/pifithrin-u.html

$$$$
(S)-(+)-FLURBIPROFEN.cdx
csChFnd80/01132616052D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 18  1  6  0  0  0
M  END
>  <Mol_ID> (1,146)
1432

>  <Formula> (1,146)
C15H13FO2

>  <MolWeight> (1,146)
244.2609232

>  <Cat> (1,146)
S1679

>  <Name> (1,146)
Flurbiprofen

>  <Synonyms> (1,146)
N/A

>  <Target> (1,146)
Immunology & Inflammation related

>  <Form> (1,146)
free base

>  <CAS> (1,146)
5104-49-4

>  <URL> (1,146)
http://selleckchem.com/products/Flurbiprofen(Ansaid).html

$$$$
Chlorpheniramine Maleate.cdx
csChFnd80/01132616052D

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C20H23ClN2O4

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390.86062

>  <Cat> (1,147)
S1816

>  <Name> (1,147)
Chlorpheniramine Maleate

>  <Synonyms> (1,147)
NCI-C55265

>  <Target> (1,147)
Histamine Receptor

>  <Form> (1,147)
Maleate

>  <CAS> (1,147)
113-92-8

>  <URL> (1,147)
http://selleckchem.com/products/Chlorpheniramine-maleate.html

$$$$
Idoxuridine.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,148)
1435

>  <Formula> (1,148)
C9H11IN2O5

>  <MolWeight> (1,148)
354.09851

>  <Cat> (1,148)
S1883

>  <Name> (1,148)
Idoxuridine

>  <Synonyms> (1,148)
NSC 39661, SKF 14287,5-Iodo-2¡ä-deoxyuridine,5-IUdR,IdUrd

>  <Target> (1,148)
Antiviral

>  <Form> (1,148)
free base

>  <CAS> (1,148)
54-42-2

>  <URL> (1,148)
http://selleckchem.com/products/idoxuridine.html

$$$$
Mitotane.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,149)
1437

>  <Formula> (1,149)
C14H10Cl4

>  <MolWeight> (1,149)
320.0412

>  <Cat> (1,149)
S1732

>  <Name> (1,149)
Mitotane

>  <Synonyms> (1,149)
NCI-C04933

>  <Target> (1,149)
Others

>  <Form> (1,149)
free base

>  <CAS> (1,149)
53-19-0

>  <URL> (1,149)
http://selleckchem.com/products/Mitotane(Lysodren).html

$$$$
Rifabutin.cdx
csChFnd80/01132616052D

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>  <Formula> (1,150)
C46H62N4O11

>  <MolWeight> (1,150)
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>  <Cat> (1,150)
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>  <Name> (1,150)
Rifabutin (LM427)

>  <Synonyms> (1,150)
LM427, Ansamycin

>  <Target> (1,150)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Bacterial

>  <Form> (1,150)
free base

>  <CAS> (1,150)
72559-06-9

>  <URL> (1,150)
http://selleckchem.com/products/Rifabutin(Mycobutin).html

$$$$
Rifampin.cdx
csChFnd80/01132616052D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (1,151)
1441

>  <Formula> (1,151)
C43H58N4O12

>  <MolWeight> (1,151)
822.94022

>  <Cat> (1,151)
S1764

>  <Name> (1,151)
Rifampin (NSC-113926)

>  <Synonyms> (1,151)
Rimactane, Rifampicin,NSC-113926

>  <Target> (1,151)
Antibiotics for Plant Cell Culture,Antineoplastic and Immunosuppressive Antibiotics,DNA/RNA Synthesis,Selection Antibiotics for Transfected Cell

>  <Form> (1,151)
free base

>  <CAS> (1,151)
13292-46-1

>  <URL> (1,151)
http://selleckchem.com/products/Rifampin(Rifadin).html

$$$$
Rifapentine.cdx
csChFnd80/01132616052D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (1,152)
1442

>  <Formula> (1,152)
C47H64N4O12

>  <MolWeight> (1,152)
877.03066

>  <Cat> (1,152)
S1760

>  <Name> (1,152)
Rifapentine

>  <Synonyms> (1,152)
MDL473

>  <Target> (1,152)
DNA/RNA Synthesis

>  <Form> (1,152)
free base

>  <CAS> (1,152)
61379-65-5

>  <URL> (1,152)
http://selleckchem.com/products/Rifapentine(Priftin).html

$$$$
spironolactone.cdx
csChFnd80/01132616052D

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    8.6019    6.7302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9334    7.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9334    8.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    8.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7790    7.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    7.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0621    9.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  6  0  0  0
 12 22  1  1  0  0  0
  9 23  1  1  0  0  0
  5 24  1  1  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
  2 27  2  0  0  0  0
  8 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 19 32  2  0  0  0  0
M  END
>  <Mol_ID> (1,153)
1443

>  <Formula> (1,153)
C24H32O4S

>  <MolWeight> (1,153)
416.57348

>  <Cat> (1,153)
S4054

>  <Name> (1,153)
Spironolactone

>  <Synonyms> (1,153)
N/A

>  <Target> (1,153)
Androgen Receptor

>  <Form> (1,153)
free base

>  <CAS> (1,153)
52-01-7

>  <URL> (1,153)
http://selleckchem.com/products/spironolactone.html

$$$$
Taxifolin (Dihydroquercetin).cdx
csChFnd80/01132616052D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  3 12  1  0  0  0  0
  1 13  1  0  0  0  0
  9 14  1  6  0  0  0
  8 15  1  1  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,154)
1444

>  <Formula> (1,154)
C15H12O7

>  <MolWeight> (1,154)
304.25158

>  <Cat> (1,154)
S2366

>  <Name> (1,154)
Taxifolin (Dihydroquercetin)

>  <Synonyms> (1,154)
N/A

>  <Target> (1,154)
VEGFR

>  <Form> (1,154)
free base

>  <CAS> (1,154)
480-18-2

>  <URL> (1,154)
http://selleckchem.com/products/Taxifolin(Dihydroquercetin).html

$$$$
Alizapride hydrochloride.cdx
csChFnd80/01132616052D

 24 25  0  0  0  0  0  0  0  0999 V2000
    9.5485    2.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5485    4.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    1.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8929    2.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    4.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9257    4.4808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1077    2.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7295    3.3622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1082    4.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8966    1.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    4.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834    2.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6846    4.0414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    6.1383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742    4.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627    4.0408    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9598    4.6181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156    2.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726    5.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235    2.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614    6.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123    6.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8544    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,155)
1446

>  <Formula> (1,155)
C16H22ClN5O2

>  <MolWeight> (1,155)
351.83118

>  <Cat> (1,155)
S4257

>  <Name> (1,155)
Alizapride HCl

>  <Synonyms> (1,155)
Alizapride hydrochloride

>  <Target> (1,155)
Dopamine Receptor

>  <Form> (1,155)
hydrochloride

>  <CAS> (1,155)
59338-87-3

>  <URL> (1,155)
http://selleckchem.com/products/alizapride-hcl.html

$$$$
Brimonidine Tartrate.cdx
csChFnd80/01132616052D

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.6240    3.6428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6240    2.2379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4115    4.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4115    1.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    4.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0488    3.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    5.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0488    2.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    0.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  8  9  2  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 10 17  1  0  0  0  0
  1  2  1  0  0  0  0
  6  5  1  0  0  0  0
  3  4  1  0  0  0  0
  7  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  6  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,156)
1447

>  <Formula> (1,156)
C15H16BrN5O6

>  <MolWeight> (1,156)
442.22144

>  <Cat> (1,156)
S4266

>  <Name> (1,156)
Brimonidine Tartrate

>  <Synonyms> (1,156)
UK 1434 Tartrate

>  <Target> (1,156)
Adrenergic Receptor

>  <Form> (1,156)
Tartrate

>  <CAS> (1,156)
70359-46-5

>  <URL> (1,156)
http://selleckchem.com/products/brimonidine-tartrate.html

$$$$
Buspirone hydrochloride.cdx
csChFnd80/01132616052D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.8167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.9142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    5.0094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    5.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    6.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    7.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8071    5.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    6.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0439    8.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6745    7.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    7.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.9142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2493    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 22 27  2  0  0  0  0
 18 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,157)
1448

>  <Formula> (1,157)
C21H32ClN5O2

>  <MolWeight> (1,157)
421.96408

>  <Cat> (1,157)
S4256

>  <Name> (1,157)
Buspirone HCl

>  <Synonyms> (1,157)
Buspirone hydrochloride

>  <Target> (1,157)
5-HT Receptor

>  <Form> (1,157)
Hydrochloride

>  <CAS> (1,157)
33386-08-2

>  <URL> (1,157)
http://selleckchem.com/products/buspirone-hcl.html

$$$$
Diacerein.cdx
csChFnd80/01132616052D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0538    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    7.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  7 19  2  0  0  0  0
 10 20  2  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,158)
1449

>  <Formula> (1,158)
C19H12O8

>  <MolWeight> (1,158)
368.29378

>  <Cat> (1,158)
S4267

>  <Name> (1,158)
Diacerein

>  <Synonyms> (1,158)
N/A

>  <Target> (1,158)
Interleukins

>  <Form> (1,158)
free base

>  <CAS> (1,158)
13739-02-1

>  <URL> (1,158)
http://selleckchem.com/products/diacerein.html

$$$$
RAPAFLO (silodosin).cdx
csChFnd80/01132616052D

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    2.2024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.1076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    7.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    8.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   10.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242   10.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6599    5.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4828    6.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6599    7.9426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0910    9.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4433    9.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8044   10.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1520   11.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 23  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,159)
1450

>  <Formula> (1,159)
C25H32F3N3O4

>  <MolWeight> (1,159)
495.5344896

>  <Cat> (1,159)
S1613

>  <Name> (1,159)
Silodosin

>  <Synonyms> (1,159)
KAD 3213, KMD 3213

>  <Target> (1,159)
Adrenergic Receptor

>  <Form> (1,159)
free base

>  <CAS> (1,159)
160970-54-7

>  <URL> (1,159)
http://selleckchem.com/products/Silodosin(Rapaflo).html

$$$$
Efaproxiral sodium.cdx
csChFnd80/01132616052D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3468    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3267    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,160)
1452

>  <Formula> (1,160)
C20H22NNaO4

>  <MolWeight> (1,160)
363.38275

>  <Cat> (1,160)
S4263

>  <Name> (1,160)
Efaproxiral Sodium

>  <Synonyms> (1,160)
RSR13 Sodium

>  <Target> (1,160)
ROS

>  <Form> (1,160)
Sodium salt

>  <CAS> (1,160)
170787-99-2

>  <URL> (1,160)
http://selleckchem.com/products/efaproxiral-sodium.html

$$$$
Flufenamic acid.cdx
csChFnd80/01132616052D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    4.0124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1870    1.5876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
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 14 15  2  0  0  0  0
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 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,161)
1454

>  <Formula> (1,161)
C14H10F3NO2

>  <MolWeight> (1,161)
281.2299096

>  <Cat> (1,161)
S4268

>  <Name> (1,161)
Flufenamic acid

>  <Synonyms> (1,161)
N/A

>  <Target> (1,161)
Immunology & Inflammation related

>  <Form> (1,161)
free base

>  <CAS> (1,161)
530-78-9

>  <URL> (1,161)
http://selleckchem.com/products/flufenamic-acid.html

$$$$
Nicaraven.cdx
csChFnd80/01132616052D

 21 22  0  0  0  0  0  0  0  0999 V2000
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
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 18 20  1  0  0  0  0
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 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,162)
1456

>  <Formula> (1,162)
C15H16N4O2

>  <MolWeight> (1,162)
284.31314

>  <Cat> (1,162)
S4265

>  <Name> (1,162)
Nicaraven

>  <Synonyms> (1,162)
N/A

>  <Target> (1,162)
Others

>  <Form> (1,162)
free base

>  <CAS> (1,162)
79455-30-4

>  <URL> (1,162)
http://selleckchem.com/products/nicaraven.html

$$$$
Tamibarotene.cdx
csChFnd80/01132616052D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    5.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5 11  2  0  0  0  0
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  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
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 22 23  2  0  0  0  0
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 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,163)
1457

>  <Formula> (1,163)
C22H25NO3

>  <MolWeight> (1,163)
351.4388

>  <Cat> (1,163)
S4260

>  <Name> (1,163)
Tamibarotene

>  <Synonyms> (1,163)
Am 80

>  <Target> (1,163)
Retinoid Receptor

>  <Form> (1,163)
free base

>  <CAS> (1,163)
94497-51-5

>  <URL> (1,163)
http://selleckchem.com/products/tamibarotene.html

$$$$
Vilazodone Hydrochloride.cdx
csChFnd80/01132616052D

 34 37  0  0  0  0  0  0  0  0999 V2000
    2.3719    6.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    5.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948    4.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    7.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    4.2666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    3.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5948    4.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    8.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0316    4.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1642    2.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 15 16  1  0  0  0  0
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 21 22  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,164)
1458

>  <Formula> (1,164)
C26H28ClN5O2

>  <MolWeight> (1,164)
477.98582

>  <Cat> (1,164)
S4259

>  <Name> (1,164)
Vilazodone HCl

>  <Synonyms> (1,164)
EMD68843,SB659746A

>  <Target> (1,164)
5-HT Receptor,Serotonin Transporter

>  <Form> (1,164)
Hydrochloride

>  <CAS> (1,164)
163521-08-2

>  <URL> (1,164)
http://selleckchem.com/products/vilazodone-hcl.html

$$$$
TTNPB.cdx
csChFnd80/01132616052D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,165)
1460

>  <Formula> (1,165)
C24H28O2

>  <MolWeight> (1,165)
348.47792

>  <Cat> (1,165)
S4627

>  <Name> (1,165)
TTNPB (Arotinoid Acid)

>  <Synonyms> (1,165)
Ro 13-7410, AGN-191183

>  <Target> (1,165)
Retinoid Receptor

>  <Form> (1,165)
free base

>  <CAS> (1,165)
71441-28-6

>  <URL> (1,165)
http://selleckchem.com/products/ttnpb-arotinoid-acid.html

$$$$
LX1606.cdx
csChFnd80/01132616052D

 53 56  0  0  0  0  0  0  0  0999 V2000
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 32 33  2  0  0  0  0
 33 24  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
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 39 35  1  0  0  0  0
 37 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 41 42  2  0  0  0  0
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 45 46  2  0  0  0  0
 46 41  1  0  0  0  0
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 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
M  END
>  <Mol_ID> (1,166)
1462

>  <Formula> (1,166)
C36H35ClF3N7O6

>  <MolWeight> (1,166)
754.1546096

>  <Cat> (1,166)
S2173

>  <Name> (1,166)
Telotristat Etiprate (LX 1606 Hippurate)

>  <Synonyms> (1,166)
N/A

>  <Target> (1,166)
Hydroxylase

>  <Form> (1,166)
Hippuric acid

>  <CAS> (1,166)
1137608-69-5

>  <URL> (1,166)
http://selleckchem.com/products/telotristat-etiprate-lx-1606-hippurate.html

$$$$
Vinorelbine tartrate.cdx
csChFnd80/01132616052D

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    6.7339    8.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7339    7.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463    6.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1587    7.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1587    8.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463    9.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4902    7.1539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3131    8.2866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4902    9.4192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9213    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7055    8.4329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2749    9.7119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4520   10.8445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0597   10.6981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0214   12.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1985   13.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8062   13.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2778   10.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6755    9.6389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8395   10.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4069   12.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6749    9.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3725   10.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7676   10.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5256   11.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3174    8.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7381   10.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7381   11.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1381   10.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1017    8.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    1.4389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8371    2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3666    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9460    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5749    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7831    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5749    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9913    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8 22  1  1  0  0  0
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 34  1  1  6  0  0  0
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 35 36  1  0  0  0  0
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 57 58  1  0  0  0  0
 43 59  1  0  0  0  0
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 75 78  2  0  0  0  0
 71 79  1  6  0  0  0
M  END
>  <Mol_ID> (1,167)
1463

>  <Formula> (1,167)
C53H66N4O20

>  <MolWeight> (1,167)
1079.10594

>  <Cat> (1,167)
S4269

>  <Name> (1,167)
Vinorelbine ditartrate (KW-2307)

>  <Synonyms> (1,167)
Nor-5'-anhydrovinblastine ditartrate,KW-2307

>  <Target> (1,167)
Apoptosis related,Autophagy,Microtubule Associated

>  <Form> (1,167)
ditartrate

>  <CAS> (1,167)
125317-39-7

>  <URL> (1,167)
http://selleckchem.com/products/vinorelbine-tartrate.html

$$$$
Tenovin-6 HCl.cdx
csChFnd80/01132616052D

 33 33  0  0  0  0  0  0  0  0999 V2000
    6.0706    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8407    6.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0532    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8407    7.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
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 16 19  1  0  0  0  0
 11 13  1  0  0  0  0
  9 10  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,168)
1464

>  <Formula> (1,168)
C25H35ClN4O2S

>  <MolWeight> (1,168)
491.089

>  <Cat> (1,168)
S4900

>  <Name> (1,168)
Tenovin-6

>  <Synonyms> (1,168)
N/A

>  <Target> (1,168)
Dehydrogenase,p53,Sirtuin

>  <Form> (1,168)
free base

>  <CAS> (1,168)
1011557-82-6

>  <URL> (1,168)
http://selleckchem.com/products/tenovin-6.html

$$$$
Almorexant HCl.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,169)
1465

>  <Formula> (1,169)
C29H32ClF3N2O3

>  <MolWeight> (1,169)
549.0241896

>  <Cat> (1,169)
S2160

>  <Name> (1,169)
Almorexant HCl

>  <Synonyms> (1,169)
ACT-078573 HCl

>  <Target> (1,169)
OX Receptor

>  <Form> (1,169)
Hydrochloride

>  <CAS> (1,169)
913358-93-7

>  <URL> (1,169)
http://selleckchem.com/products/almorexant-hcl.html

$$$$
Oxiracetam.cdx
csChFnd80/01132616052D

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  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,170)
1466

>  <Formula> (1,170)
C6H10N2O3

>  <MolWeight> (1,170)
158.1552

>  <Cat> (1,170)
S4270

>  <Name> (1,170)
Oxiracetam

>  <Synonyms> (1,170)
ISF 2522

>  <Target> (1,170)
GABA Receptor

>  <Form> (1,170)
free base

>  <CAS> (1,170)
62613-82-5

>  <URL> (1,170)
http://selleckchem.com/products/oxiracetam.html

$$$$
Vincristine Sulfate.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,171)
1467

>  <Formula> (1,171)
C46H58N4O14S

>  <MolWeight> (1,171)
923.03612

>  <Cat> (1,171)
S1241

>  <Name> (1,171)
Vincristine (NSC-67574) sulfate

>  <Synonyms> (1,171)
Leurocristine, Oncovin, NSC-67574, 22-Oxovincaleukoblastine

>  <Target> (1,171)
Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,Microtubule Associated

>  <Form> (1,171)
free base

>  <CAS> (1,171)
2068-78-2

>  <URL> (1,171)
http://selleckchem.com/products/Vincristine-Sulfate.html

$$$$
Tenatoprazole.cdx
csChFnd80/01132616052D

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   12.6096    1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3095    2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6095    3.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2096    3.8082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5097    0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3096    0.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7096    0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7096    2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,172)
1468

>  <Formula> (1,172)
C16H18N4O3S

>  <MolWeight> (1,172)
346.40412

>  <Cat> (1,172)
S4212

>  <Name> (1,172)
Tenatoprazole

>  <Synonyms> (1,172)
TU-199,STU-Na

>  <Target> (1,172)
ATPase,Proton Pump

>  <Form> (1,172)
free base

>  <CAS> (1,172)
113712-98-4

>  <URL> (1,172)
http://selleckchem.com/products/tenatoprazole.html

$$$$
Refametinib (RDEA119, Bay 86-9766) .cdx
csChFnd80/01132616052D

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 10  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 14 27  2  0  0  0  0
 14 28  2  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 15  1  0  0  0  0
 17 31  1  1  0  0  0
M  END
>  <Mol_ID> (1,173)
1469

>  <Formula> (1,173)
C19H20F3IN2O5S

>  <MolWeight> (1,173)
572.3371796

>  <Cat> (1,173)
S1089

>  <Name> (1,173)
Refametinib (RDEA119)

>  <Synonyms> (1,173)
Bay 86-9766

>  <Target> (1,173)
MEK

>  <Form> (1,173)
free base

>  <CAS> (1,173)
923032-37-5

>  <URL> (1,173)
http://selleckchem.com/products/refametinib-rdea119-bay86-9766.html

$$$$
Meclofenoxate HCl.cdx
csChFnd80/01132616052D

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9514    1.9250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,174)
1470

>  <Formula> (1,174)
C12H17Cl2NO3

>  <MolWeight> (1,174)
294.17428

>  <Cat> (1,174)
S4280

>  <Name> (1,174)
Meclofenoxate (Centrophenoxine) HCl

>  <Synonyms> (1,174)
Centrophenoxine

>  <Target> (1,174)
Transferase

>  <Form> (1,174)
Hydrochloride

>  <CAS> (1,174)
3685-84-5

>  <URL> (1,174)
http://selleckchem.com/products/meclofenoxate-centrophenoxine-hci.html

$$$$
Ospemifene.cdx
csChFnd80/01132616052D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
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 21 15  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 16  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,175)
1471

>  <Formula> (1,175)
C24H23ClO2

>  <MolWeight> (1,175)
378.89122

>  <Cat> (1,175)
S4285

>  <Name> (1,175)
Ospemifene

>  <Synonyms> (1,175)
FC-1271a

>  <Target> (1,175)
Estrogen/progestogen Receptor

>  <Form> (1,175)
free base

>  <CAS> (1,175)
128607-22-7

>  <URL> (1,175)
http://selleckchem.com/products/ospemifene.html

$$$$
Nelfinavir mesylate .cdx
csChFnd80/01132616052D

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
  5 34  1  6  0  0  0
  4 35  1  6  0  0  0
 25 36  2  0  0  0  0
 24 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 24  1  0  0  0  0
 11 42  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 44 47  2  0  0  0  0
M  END
>  <Mol_ID> (1,176)
1472

>  <Formula> (1,176)
C33H49N3O7S2

>  <MolWeight> (1,176)
663.88806

>  <Cat> (1,176)
S4282

>  <Name> (1,176)
Nelfinavir (AG 1343) Mesylate

>  <Synonyms> (1,176)
Viracept, AG1343

>  <Target> (1,176)
COVID-19,HIV Protease

>  <Form> (1,176)
Mesylate

>  <CAS> (1,176)
159989-65-8

>  <URL> (1,176)
http://selleckchem.com/products/nelfinavir-mesylate.html

$$$$
Carteolol hydrochloride.cdx
csChFnd80/01132616052D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3659    1.9320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,177)
1474

>  <Formula> (1,177)
C16H25ClN2O3

>  <MolWeight> (1,177)
328.8343

>  <Cat> (1,177)
S4278

>  <Name> (1,177)
Carteolol HCl

>  <Synonyms> (1,177)
Carteolol hydrochloride,OPC-1085 hydrochloride

>  <Target> (1,177)
Adrenergic Receptor

>  <Form> (1,177)
Hydrochloride

>  <CAS> (1,177)
51781-21-6

>  <URL> (1,177)
http://selleckchem.com/products/carteolol-hci.html

$$$$
Cyclobenzaprine HCl.cdx
csChFnd80/01132616052D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    4.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    5.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    7.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    7.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    3.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6765    4.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879    5.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    2.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2342    1.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5720    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5983    1.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9361    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2867    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9504    3.6253    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  2  1  0  0  0  0
  3 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  CFW  17 B_NG_STER 2
M  END
>  <Mol_ID> (1,178)
1476

>  <Formula> (1,178)
C20H22ClN

>  <MolWeight> (1,178)
311.84838

>  <Cat> (1,178)
S4283

>  <Name> (1,178)
Cyclobenzaprine HCl

>  <Synonyms> (1,178)
Cyclobenzaprine hydrochloride

>  <Target> (1,178)
5-HT Receptor

>  <Form> (1,178)
Hydrochloride

>  <CAS> (1,178)
6202-23-9

>  <URL> (1,178)
http://selleckchem.com/products/cyclobenzaprine-hci.html

$$$$
Chloroambucil.cdx
csChFnd80/01132616052D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,179)
1478

>  <Formula> (1,179)
C14H19Cl2NO2

>  <MolWeight> (1,179)
304.21216

>  <Cat> (1,179)
S4288

>  <Name> (1,179)
Chloroambucil

>  <Synonyms> (1,179)
Chlorambucil,CB-1348,WR-139013

>  <Target> (1,179)
DNA/RNA Synthesis

>  <Form> (1,179)
free base

>  <CAS> (1,179)
305-03-3

>  <URL> (1,179)
http://selleckchem.com/products/chloroambucil.html

$$$$
Bambuterol HCl.cdx
csChFnd80/01132616052D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5689    4.5712    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,180)
1479

>  <Formula> (1,180)
C18H30ClN3O5

>  <MolWeight> (1,180)
403.9009

>  <Cat> (1,180)
S4277

>  <Name> (1,180)
Bambuterol HCl

>  <Synonyms> (1,180)
Bambuterol hydrochloride,KWD-2183 hydrochloride

>  <Target> (1,180)
Adrenergic Receptor

>  <Form> (1,180)
Hydrochloride

>  <CAS> (1,180)
81732-46-9

>  <URL> (1,180)
http://selleckchem.com/products/bambuterol-hci.html

$$$$
MetoclopraMide HCl.cdx
csChFnd80/01132616052D

 21 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7161    0.8470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  2  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,181)
1481

>  <Formula> (1,181)
C14H23Cl2N3O2

>  <MolWeight> (1,181)
336.25732

>  <Cat> (1,181)
S4289

>  <Name> (1,181)
Metoclopramide HCl

>  <Synonyms> (1,181)
Metoclopramide hydrochloride

>  <Target> (1,181)
Dopamine Receptor

>  <Form> (1,181)
Hydrochloride

>  <CAS> (1,181)
7232-21-5

>  <URL> (1,181)
http://selleckchem.com/products/metoclopramide-hcl.html

$$$$
Diphenidol hydrochloride.cdx
csChFnd80/01132616052D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    3.1623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2811    3.0028    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  7 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,182)
1483

>  <Formula> (1,182)
C21H28ClNO

>  <MolWeight> (1,182)
345.90612

>  <Cat> (1,182)
S4292

>  <Name> (1,182)
Diphenidol HCl

>  <Synonyms> (1,182)
Diphenidol hydrochloride

>  <Target> (1,182)
AChR

>  <Form> (1,182)
Hydrochloride

>  <CAS> (1,182)
3254-89-5

>  <URL> (1,182)
http://selleckchem.com/products/diphenidol-hcl.html

$$$$
Dicoumarol.cdx
csChFnd80/01132616052D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    4.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    4.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    4.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.5758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4258    1.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1359    2.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0358    1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4246    1.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8934    2.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9935    3.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6148    3.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2721    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7510    4.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8511    5.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4723    5.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7149    4.7760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 14  2  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
 19 25  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,183)
1484

>  <Formula> (1,183)
C19H12O6

>  <MolWeight> (1,183)
336.29498

>  <Cat> (1,183)
S4299

>  <Name> (1,183)
Dicoumarol

>  <Synonyms> (1,183)
Dicumarol

>  <Target> (1,183)
PDHK

>  <Form> (1,183)
free base

>  <CAS> (1,183)
66-76-2

>  <URL> (1,183)
http://selleckchem.com/products/dicoumarol.html

$$$$
Procainamide hydrochloride.cdx
csChFnd80/01132616052D

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761    4.9980    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,184)
1485

>  <Formula> (1,184)
C13H22ClN3O

>  <MolWeight> (1,184)
271.78628

>  <Cat> (1,184)
S4294

>  <Name> (1,184)
Procainamide HCl

>  <Synonyms> (1,184)
N/A

>  <Target> (1,184)
DNA Methyltransferase,Sodium Channel

>  <Form> (1,184)
Hydrochloride

>  <CAS> (1,184)
614-39-1

>  <URL> (1,184)
http://selleckchem.com/products/procainamide-hcl.html

$$$$
Labetalol hydrochloride.cdx
csChFnd80/01132616052D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.9680    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.9680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.2680    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3236    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 19  1  0  0  0  0
 14 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,185)
1486

>  <Formula> (1,185)
C19H25ClN2O3

>  <MolWeight> (1,185)
364.8664

>  <Cat> (1,185)
S4291

>  <Name> (1,185)
Labetalol HCl

>  <Synonyms> (1,185)
AH-5158 hydrochloride,Labetalol hydrochloride,Sch-15719W

>  <Target> (1,185)
Adrenergic Receptor

>  <Form> (1,185)
Hydrochloride

>  <CAS> (1,185)
32780-64-6

>  <URL> (1,185)
http://selleckchem.com/products/labetalol-hcl.html

$$$$
Meclofenamate sodium.cdx
csChFnd80/01132616052D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 16  1  0  0  0  0
  4 17  1  0  0  0  0
  3 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,186)
1487

>  <Formula> (1,186)
C14H10Cl2NNaO2

>  <MolWeight> (1,186)
318.13047

>  <Cat> (1,186)
S4295

>  <Name> (1,186)
Meclofenamate Sodium

>  <Synonyms> (1,186)
CI 583

>  <Target> (1,186)
COX,FTO

>  <Form> (1,186)
Sodium Salt

>  <CAS> (1,186)
6385-02-0

>  <URL> (1,186)
http://selleckchem.com/products/meclofenamate-sodium.html

$$$$
Aliskiren hemifumarate.cdx
csChFnd80/01132616052D

 86 85  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    9.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    7.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    6.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,187)
1489

>  <Formula> (1,187)
C64H110N6O16

>  <MolWeight> (1,187)
1219.5888

>  <Cat> (1,187)
S2199

>  <Name> (1,187)
Aliskiren Hemifumarate

>  <Synonyms> (1,187)
CGP 60536 hemifumarate, CGP60536B hemifumarate, SPP 100 hemifumarate

>  <Target> (1,187)
RAAS

>  <Form> (1,187)
fumarate salt

>  <CAS> (1,187)
173334-58-2

>  <URL> (1,187)
http://selleckchem.com/products/Aliskiren-hemifumarate.html

$$$$
Bepotastine besilate.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,188)
1490

>  <Formula> (1,188)
C27H31ClN2O6S

>  <MolWeight> (1,188)
547.06284

>  <Cat> (1,188)
S3037

>  <Name> (1,188)
Bepotastine Besilate

>  <Synonyms> (1,188)
TAU 284

>  <Target> (1,188)
COVID-19,Histamine Receptor

>  <Form> (1,188)
Besilate salt

>  <CAS> (1,188)
190786-44-8

>  <URL> (1,188)
http://selleckchem.com/products/bepotastine-besilate.html

$$$$
BIBW2992 (Afatinib).cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,189)
1491

>  <Formula> (1,189)
C24H25ClFN5O3

>  <MolWeight> (1,189)
485.9384032

>  <Cat> (1,189)
S1011

>  <Name> (1,189)
Afatinib (BIBW2992)

>  <Synonyms> (1,189)
BIBW2992

>  <Target> (1,189)
Autophagy,EGFR,HER2

>  <Form> (1,189)
Free Base

>  <CAS> (1,189)
850140-72-6

>  <URL> (1,189)
http://selleckchem.com/products/BIBW2992.html

$$$$
Daptomycin.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,190)
1492

>  <Formula> (1,190)
C72H101N17O26

>  <MolWeight> (1,190)
1620.67064

>  <Cat> (1,190)
S1373

>  <Name> (1,190)
Daptomycin (LY146032)

>  <Synonyms> (1,190)
Cubicin,LY146032

>  <Target> (1,190)
Antibiotics,Antibiotics for Mammalian Cell Culture,Bacterial,DNA/RNA Synthesis

>  <Form> (1,190)
free base

>  <CAS> (1,190)
103060-53-3

>  <URL> (1,190)
http://selleckchem.com/products/Daptomycin.html

$$$$
Nebivolol HCl (R-067555).cdx
csChFnd80/01132616052D

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   16.9488    2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1613    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    3.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3216    3.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    2.1583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5096    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 19 20  1  0  0  0  0
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 26 21  1  0  0  0  0
 12 27  1  1  0  0  0
  9 28  1  1  0  0  0
 17 29  1  1  0  0  0
 24 30  1  0  0  0  0
 16 31  1  6  0  0  0
M  END
>  <Mol_ID> (1,191)
1495

>  <Formula> (1,191)
C22H26ClF2NO4

>  <MolWeight> (1,191)
441.8959464

>  <Cat> (1,191)
S1549

>  <Name> (1,191)
Nebivolol hydrochloride (R-65824)

>  <Synonyms> (1,191)
R-65824 hydrochloride

>  <Target> (1,191)
Adrenergic Receptor

>  <Form> (1,191)
Hydrochloride

>  <CAS> (1,191)
152520-56-4

>  <URL> (1,191)
http://selleckchem.com/products/Nebivolol(Bystolic).html

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/01132616052D

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  4  9  1  1  0  0  0
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 29 33  1  0  0  0  0
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 40 35  1  0  0  0  0
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M  END
>  <Mol_ID> (1,192)
1496

>  <Formula> (1,192)
C44H69NO12

>  <MolWeight> (1,192)
804.01816

>  <Cat> (1,192)
S5003

>  <Name> (1,192)
Tacrolimus (FK506)

>  <Synonyms> (1,192)
FK506, FR900506, Fujimycin, Prograf

>  <Target> (1,192)
Autophagy,FKBP,phosphatase

>  <Form> (1,192)
free base

>  <CAS> (1,192)
104987-11-3

>  <URL> (1,192)
http://selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
Rosuvastatin calcium.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,193)
1497

>  <Formula> (1,193)
C44H54CaF2N6O12S2

>  <MolWeight> (1,193)
1001.1373664

>  <Cat> (1,193)
S2169

>  <Name> (1,193)
Rosuvastatin (ZD4522) calcium

>  <Synonyms> (1,193)
ZD4522 calcium

>  <Target> (1,193)
COVID-19,HMG-CoA Reductase

>  <Form> (1,193)
Calcium salt

>  <CAS> (1,193)
147098-20-2

>  <URL> (1,193)
http://selleckchem.com/products/Rosuvastatin-calcium(Crestor).html

$$$$
R-Ruxolitinib.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,194)
1498

>  <Formula> (1,194)
C17H18N6

>  <MolWeight> (1,194)
306.36502

>  <Cat> (1,194)
S1378

>  <Name> (1,194)
Ruxolitinib (INCB018424)

>  <Synonyms> (1,194)
INCB018424

>  <Target> (1,194)
Apoptosis related,Autophagy,JAK,Mitophagy

>  <Form> (1,194)
free base

>  <CAS> (1,194)
941678-49-5

>  <URL> (1,194)
http://selleckchem.com/products/INCB18424.html

$$$$
Temsirolimus.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,195)
1499

>  <Formula> (1,195)
C56H87NO16

>  <MolWeight> (1,195)
1030.28708

>  <Cat> (1,195)
S1044

>  <Name> (1,195)
Temsirolimus (CCI-779)

>  <Synonyms> (1,195)
NSC 683864,CCI-779

>  <Target> (1,195)
Apoptosis related,Autophagy,mTOR

>  <Form> (1,195)
free base

>  <CAS> (1,195)
162635-04-3

>  <URL> (1,195)
http://selleckchem.com/products/Temsirolimus.html

$$$$
Mupirocin .cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,196)
1500

>  <Formula> (1,196)
C26H44O9

>  <MolWeight> (1,196)
500.62216

>  <Cat> (1,196)
S4297

>  <Name> (1,196)
Mupirocin

>  <Synonyms> (1,196)
BRL-4910A,Pseudomonic acid

>  <Target> (1,196)
DNA/RNA Synthesis

>  <Form> (1,196)
free base

>  <CAS> (1,196)
12650-69-0

>  <URL> (1,196)
http://selleckchem.com/products/mupirocin.html

$$$$
ENMD-2076 L-(+)-Tartaric acid.cdx
csChFnd80/01132616052D

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 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
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M  END
>  <Mol_ID> (1,197)
1504

>  <Formula> (1,197)
C25H31N7O6

>  <MolWeight> (1,197)
525.55694

>  <Cat> (1,197)
S2018

>  <Name> (1,197)
ENMD-2076 L-(+)-Tartaric acid

>  <Synonyms> (1,197)
N/A

>  <Target> (1,197)
Aurora Kinase,FLT3,VEGFR

>  <Form> (1,197)
free base

>  <CAS> (1,197)
1291074-87-7

>  <URL> (1,197)
http://selleckchem.com/products/enmd-2076-l-tartaric-acid.html

$$$$
WAY 100635 meleate.cdx
csChFnd80/01132616052D

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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,198)
1510

>  <Formula> (1,198)
C29H38N4O6

>  <MolWeight> (1,198)
538.63522

>  <Cat> (1,198)
S2663

>  <Name> (1,198)
WAY-100635 Maleate

>  <Synonyms> (1,198)
N/A

>  <Target> (1,198)
5-HT Receptor

>  <Form> (1,198)
Maleate

>  <CAS> (1,198)
1092679-51-0

>  <URL> (1,198)
http://selleckchem.com/products/way-100635.html

$$$$
PF-2341066.cdx
csChFnd80/01132616052D

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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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M  END
>  <Mol_ID> (1,199)
1511

>  <Formula> (1,199)
C21H22Cl2FN5O

>  <MolWeight> (1,199)
450.3366832

>  <Cat> (1,199)
S1068

>  <Name> (1,199)
Crizotinib (PF-02341066)

>  <Synonyms> (1,199)
PF-02341066

>  <Target> (1,199)
ALK,Autophagy,c-Met,ROS1

>  <Form> (1,199)
free base

>  <CAS> (1,199)
877399-52-5

>  <URL> (1,199)
http://selleckchem.com/products/PF-2341066.html

$$$$
Eltrombopag diethanolamine salt.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,200)
1512

>  <Formula> (1,200)
C29H36N6O6

>  <MolWeight> (1,200)
564.63274

>  <Cat> (1,200)
S2229

>  <Name> (1,200)
Eltrombopag (SB497115) Olamine

>  <Synonyms> (1,200)
SB-497115-GR, Revolade, Promacta,Promacta Olamine

>  <Target> (1,200)
TpoR

>  <Form> (1,200)
diolamine

>  <CAS> (1,200)
496775-62-3

>  <URL> (1,200)
http://selleckchem.com/products/Eltrombopag-SB-497115-GR.html

$$$$
Eltrombopag (Promacta).cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,201)
1513

>  <Formula> (1,201)
C25H22N4O4

>  <MolWeight> (1,201)
442.46658

>  <Cat> (1,201)
S4502

>  <Name> (1,201)
Eltrombopag

>  <Synonyms> (1,201)
SB-497115

>  <Target> (1,201)
TpoR

>  <Form> (1,201)
Free Base

>  <CAS> (1,201)
496775-61-2

>  <URL> (1,201)
http://selleckchem.com/products/eltrombopag.html

$$$$
S3027.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,202)
1515

>  <Formula> (1,202)
C30H30CaO8

>  <MolWeight> (1,202)
558.6324

>  <Cat> (1,202)
S3027

>  <Name> (1,202)
Fenoprofen calcium hydrate

>  <Synonyms> (1,202)
Fenoprofen calcium salt dihydrate,Feprona dihydrate,Progesic dihydrate

>  <Target> (1,202)
Immunology & Inflammation related

>  <Form> (1,202)
Calcium dihydrate salt

>  <CAS> (1,202)
71720-56-4, 53746-45-5

>  <URL> (1,202)
http://selleckchem.com/products/fenoprofen-calcium-hydrate.html

$$$$
S4059.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,203)
1516

>  <Formula> (1,203)
C5FeN6Na2O

>  <MolWeight> (1,203)
261.91764

>  <Cat> (1,203)
S4059

>  <Name> (1,203)
Sodium Nitroprusside Dihydrate

>  <Synonyms> (1,203)
N/A

>  <Target> (1,203)
Others

>  <Form> (1,203)
Dihydrate

>  <CAS> (1,203)
13755-38-9

>  <URL> (1,203)
http://selleckchem.com/products/sodium-nitroprusside-dihydrate.html

$$$$
Gossypol-a ceticacid.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,204)
1519

>  <Formula> (1,204)
C32H34O10

>  <MolWeight> (1,204)
578.60636

>  <Cat> (1,204)
S2303

>  <Name> (1,204)
Gossypol Acetate

>  <Synonyms> (1,204)
Gossypol Acetic acid, Pogosin, AT101

>  <Target> (1,204)
Dehydrogenase

>  <Form> (1,204)
Acetate

>  <CAS> (1,204)
12542-36-8

>  <URL> (1,204)
https://www.selleckchem.com/products/gossypol-acetate.html

$$$$
S1096-JNJ26481585.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,205)
1520

>  <Formula> (1,205)
C21H28Cl2N6O2

>  <MolWeight> (1,205)
467.39202

>  <Cat> (1,205)
S1096

>  <Name> (1,205)
Quisinostat (JNJ-26481585) 2HCl

>  <Synonyms> (1,205)
N/A

>  <Target> (1,205)
HDAC

>  <Form> (1,205)
Dihydrochloride

>  <CAS> (1,205)
875320-31-3

>  <URL> (1,205)
http://selleckchem.com/products/JNJ-26481585.html

$$$$
BMS-599626 (AC480).cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,206)
1521

>  <Formula> (1,206)
C27H27FN8O3

>  <MolWeight> (1,206)
530.5534832

>  <Cat> (1,206)
S1056

>  <Name> (1,206)
AC480 (BMS-599626)

>  <Synonyms> (1,206)
N/A

>  <Target> (1,206)
EGFR,HER2

>  <Form> (1,206)
free base

>  <CAS> (1,206)
714971-09-2

>  <URL> (1,206)
http://selleckchem.com/products/BMS-599626.html

$$$$
6-Mercaptopurine monohydrate.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,207)
1522

>  <Formula> (1,207)
C5H6N4OS

>  <MolWeight> (1,207)
170.19234

>  <Cat> (1,207)
S4504

>  <Name> (1,207)
6-Mercaptopurine (6-MP) Monohydrate

>  <Synonyms> (1,207)
N/A

>  <Target> (1,207)
DNA/RNA Synthesis

>  <Form> (1,207)
free base

>  <CAS> (1,207)
6112-76-1

>  <URL> (1,207)
http://selleckchem.com/products/6-mercaptopurine-6-mp-monohydrate.html

$$$$
S1263.cdx
csChFnd80/01132616052D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,208)
1523

>  <Formula> (1,208)
C22H18Cl2N8

>  <MolWeight> (1,208)
465.33792

>  <Cat> (1,208)
S1263

>  <Name> (1,208)
Laduviglusib (CHIR-99021)

>  <Synonyms> (1,208)
CT99021

>  <Target> (1,208)
Autophagy,GSK-3,Wnt/beta-catenin

>  <Form> (1,208)
free base

>  <CAS> (1,208)
252917-06-9

>  <URL> (1,208)
http://selleckchem.com/products/CHIR-99021.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/01132616052D

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    1.2082    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,209)
1524

>  <Formula> (1,209)
C21H20ClNO5

>  <MolWeight> (1,209)
401.8402

>  <Cat> (1,209)
S1230

>  <Name> (1,209)
Flavopiridol (L86-8275)

>  <Synonyms> (1,209)
NSC 649890 HCl, HMR-1275, Alvocidib

>  <Target> (1,209)
Autophagy,CDK,HIV

>  <Form> (1,209)
Free Base

>  <CAS> (1,209)
146426-40-6

>  <URL> (1,209)
http://selleckchem.com/products/Flavopiridol.html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/01132616052D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 36  2  0  0  0  0
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M  END
>  <Mol_ID> (1,210)
1525

>  <Formula> (1,210)
C32H37NO8

>  <MolWeight> (1,210)
563.63808

>  <Cat> (1,210)
S1238

>  <Name> (1,210)
Tamoxifen (ICI 46474)

>  <Synonyms> (1,210)
ICI 46474, (Z)-Tamoxifen, trans-Tamoxifen

>  <Target> (1,210)
Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,ATPase,Autophagy,Estrogen/progestogen Receptor,HSP (HSP90)

>  <Form> (1,210)
Free Base

>  <CAS> (1,210)
10540-29-1

>  <URL> (1,210)
http://selleckchem.com/products/Nolvadex.html

$$$$
Vinblastine sulfate.cdx
csChFnd80/01132616052D

 67 74  0  0  0  0  0  0  0  0999 V2000
   10.3017    8.1853    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    2.4249   11.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 49 31  1  6  0  0  0
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 16 18  1  0  0  0  0
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M  END
>  <Mol_ID> (1,211)
1526

>  <Formula> (1,211)
C46H60N4O13S

>  <MolWeight> (1,211)
909.0526

>  <Cat> (1,211)
S4505

>  <Name> (1,211)
Vinblastine (NSC-49842) sulfate

>  <Synonyms> (1,211)
Vincaleukoblastine sulfate salt, 29060-LE, Exal, Velban, Velbe

>  <Target> (1,211)
AChR,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,Microtubule Associated

>  <Form> (1,211)
sulfate

>  <CAS> (1,211)
143-67-9

>  <URL> (1,211)
http://selleckchem.com/products/vinblastine-sulfate.html

$$$$
Acetazolamide.cdx
csChFnd80/01132616052D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.7037    1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    0.9301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689    1.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290    3.0883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    3.0806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3027    1.3338    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746    1.3069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7281    2.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8774    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6365    0.9085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    3.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,212)
1527

>  <Formula> (1,212)
C4H6N4O3S2

>  <MolWeight> (1,212)
222.24544

>  <Cat> (1,212)
S4506

>  <Name> (1,212)
Acetazolamide

>  <Synonyms> (1,212)
Diamox

>  <Target> (1,212)
Carbonic Anhydrase

>  <Form> (1,212)
free base

>  <CAS> (1,212)
59-66-5

>  <URL> (1,212)
http://selleckchem.com/products/acetazolamide.html

$$$$
17-Hydroxyprogesterone.cdx
csChFnd80/01132616052D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4081    6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  6  0  0  0
 11 23  1  6  0  0  0
 10 24  1  6  0  0  0
  5 25  1  1  0  0  0
 12 26  1  1  0  0  0
  9 27  1  1  0  0  0
M  END
>  <Mol_ID> (1,213)
1529

>  <Formula> (1,213)
C21H30O3

>  <MolWeight> (1,213)
330.4611

>  <Cat> (1,213)
S4507

>  <Name> (1,213)
17-Hydroxyprogesterone

>  <Synonyms> (1,213)
N/A

>  <Target> (1,213)
Estrogen/progestogen Receptor

>  <Form> (1,213)
free base

>  <CAS> (1,213)
68-96-2

>  <URL> (1,213)
http://selleckchem.com/products/17-hydroxyprogesterone.html

$$$$
Cefotaxime sodium.cdx
csChFnd80/01132616052D

 32 33  0  0  0  0  0  0  0  0999 V2000
    9.7458    4.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7458    5.6329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9570    3.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3343    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3343    5.6329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9620    6.3353    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1824    4.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9570    2.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3444    3.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3444    6.6228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1849    5.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3948    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1657    1.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7408    1.4234    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9921    6.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3948    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0021    7.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6297    4.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6054    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    6.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3645    8.6027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6054    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8168    2.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349    7.7239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762    5.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7168    8.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768    7.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298    5.7022    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   10.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3834    6.9851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2159    1.2189    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 31  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,214)
1531

>  <Formula> (1,214)
C16H16N5NaO7S2

>  <MolWeight> (1,214)
477.44731

>  <Cat> (1,214)
S4517

>  <Name> (1,214)
Cefotaxime sodium

>  <Synonyms> (1,214)
HR-756

>  <Target> (1,214)
Antibiotics,Antibiotics for Plant Cell Culture,Bacterial

>  <Form> (1,214)
Sodium Salt

>  <CAS> (1,214)
64485-93-4

>  <URL> (1,214)
http://selleckchem.com/products/cefotaxime-sodium.html

$$$$
Fenofibric acid.cdx
csChFnd80/01132616052D

 22 23  0  0  0  0  0  0  0  0999 V2000
   10.8828    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0645    1.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6741    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1684    3.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6078    3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2569    2.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0645    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    2.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    2.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    4.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    3.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527    3.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    5.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    3.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    2.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,215)
1534

>  <Formula> (1,215)
C17H15ClO4

>  <MolWeight> (1,215)
318.7516

>  <Cat> (1,215)
S4527

>  <Name> (1,215)
Fenofibric acid

>  <Synonyms> (1,215)
NSC 281318, Trilipix, FNF acid

>  <Target> (1,215)
PPAR

>  <Form> (1,215)
free base

>  <CAS> (1,215)
42017-89-0

>  <URL> (1,215)
http://selleckchem.com/products/fenofibric-acid.html

$$$$
Fenbufen.cdx
csChFnd80/01132616052D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,216)
1535

>  <Formula> (1,216)
C16H14O3

>  <MolWeight> (1,216)
254.28056

>  <Cat> (1,216)
S4526

>  <Name> (1,216)
Fenbufen

>  <Synonyms> (1,216)
Lederfen, CL-82204

>  <Target> (1,216)
COX

>  <Form> (1,216)
free base

>  <CAS> (1,216)
36330-85-5

>  <URL> (1,216)
http://selleckchem.com/products/fenbufen.html

$$$$
Pentamidine isethionate.cdx
csChFnd80/01132616052D

 39 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    9.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    9.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    9.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    9.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    9.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    7.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    6.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952    7.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    9.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    6.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    5.5344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4201    7.6344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562    0.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728    1.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853    0.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6977    1.2856    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9143    1.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9977    2.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3977    0.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9830    0.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1996    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4121    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6245    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8412    1.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9245    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3245    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  2  0  0  0  0
M  END
>  <Mol_ID> (1,217)
1538

>  <Formula> (1,217)
C23H36N4O10S2

>  <MolWeight> (1,217)
592.68274

>  <Cat> (1,217)
S4007

>  <Name> (1,217)
Pentamidine isethionate

>  <Synonyms> (1,217)
N/A

>  <Target> (1,217)
phosphatase

>  <Form> (1,217)
isethionate

>  <CAS> (1,217)
140-64-7

>  <URL> (1,217)
http://selleckchem.com/products/pentamidine-isethionate.html

$$$$
Esomeprazole sodium.cdx
csChFnd80/01132616052D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.5921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.4595    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    9.0884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    1.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1884    2.4553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5884    2.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5884    4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1884    4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4908    6.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2860    6.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6860    6.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6836    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,218)
1539

>  <Formula> (1,218)
C17H18N3NaO3S

>  <MolWeight> (1,218)
367.39789

>  <Cat> (1,218)
S2233

>  <Name> (1,218)
Esomeprazole sodium

>  <Synonyms> (1,218)
(S)-Omeprazole sodium, (-)-Omeprazole sodium

>  <Target> (1,218)
ATPase

>  <Form> (1,218)
Sodium salt

>  <CAS> (1,218)
161796-78-7

>  <URL> (1,218)
http://selleckchem.com/products/esomeprazole-sodium.html

$$$$
Furazolidone.cdx
csChFnd80/01132616052D

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.9282    2.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745    2.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    2.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1742    4.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1836    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906    3.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5733    4.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5638    2.9338    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2473    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0528    1.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4536    4.0081    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0317    0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819    2.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567    0.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,219)
1542

>  <Formula> (1,219)
C8H7N3O5

>  <MolWeight> (1,219)
225.15828

>  <Cat> (1,219)
S4528

>  <Name> (1,219)
Furazolidone

>  <Synonyms> (1,219)
Furoxone

>  <Target> (1,219)
Bacterial

>  <Form> (1,219)
free base

>  <CAS> (1,219)
67-45-8

>  <URL> (1,219)
http://selleckchem.com/products/furazolidone.html

$$$$
4-Aminoantipyrine.cdx
csChFnd80/01132616052D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4537    4.2097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297    5.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804    5.0510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    6.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457    6.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    4.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276    7.5039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    7.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,220)
1543

>  <Formula> (1,220)
C11H13N3O

>  <MolWeight> (1,220)
203.24042

>  <Cat> (1,220)
S4509

>  <Name> (1,220)
4-Aminoantipyrine

>  <Synonyms> (1,220)
Ampyrone, NSC 60242, Metapirazone, Solnapyrin-A, Solvapyrin-A,  Minoazophene, Aminoazophene,  Aminoantipyrin

>  <Target> (1,220)
COX

>  <Form> (1,220)
free base

>  <CAS> (1,220)
83-07-8

>  <URL> (1,220)
http://selleckchem.com/products/4-aminoantipyrine.html

$$$$
Acetylleucine.cdx
csChFnd80/01132616052D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  1 13  1  6  0  0  0
M  END
>  <Mol_ID> (1,221)
1548

>  <Formula> (1,221)
C8H15NO3

>  <MolWeight> (1,221)
173.2096

>  <Cat> (1,221)
S4514

>  <Name> (1,221)
Acetylleucine

>  <Synonyms> (1,221)
N-acetyl-L-leucine

>  <Target> (1,221)
Others

>  <Form> (1,221)
free base

>  <CAS> (1,221)
99-15-0

>  <URL> (1,221)
http://selleckchem.com/products/acetylleucine.html

$$$$
Aceglutamide.cdx
csChFnd80/01132616052D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8382    3.4913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6296    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    2.1110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    3.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    1.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    5.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2724    3.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    2.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,222)
1549

>  <Formula> (1,222)
C7H12N2O4

>  <MolWeight> (1,222)
188.18118

>  <Cat> (1,222)
S4512

>  <Name> (1,222)
Aceglutamide

>  <Synonyms> (1,222)
¦Á-N-Acetyl-L-glutamine, N2-Acetylglutamine

>  <Target> (1,222)
Others

>  <Form> (1,222)
free base

>  <CAS> (1,222)
2490-97-3

>  <URL> (1,222)
http://selleckchem.com/products/aceglutamide.html

$$$$
Bithionol.cdx
csChFnd80/01132616052D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6453    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    4.1791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    2.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    3.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    5.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2129    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    0.0199    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5058    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    5.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5081    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182    4.1808    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,223)
1551

>  <Formula> (1,223)
C12H6Cl4O2S

>  <MolWeight> (1,223)
356.05184

>  <Cat> (1,223)
S4552

>  <Name> (1,223)
Bithionol

>  <Synonyms> (1,223)
Actamer

>  <Target> (1,223)
cAMP

>  <Form> (1,223)
free base

>  <CAS> (1,223)
97-18-7

>  <URL> (1,223)
http://selleckchem.com/products/bithionol.html

$$$$
Aminoguanidine (hydrochloride).cdx
csChFnd80/01132616052D

  6  4  0  0  0  0  0  0  0  0999 V2000
    2.4247    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.5235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.1238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,224)
1552

>  <Formula> (1,224)
CH7ClN4

>  <MolWeight> (1,224)
110.54608

>  <Cat> (1,224)
S4548

>  <Name> (1,224)
Aminoguanidine hydrochloride

>  <Synonyms> (1,224)
Pimagedine, Guanyl hydrazine, Hydrazinecarboximidamide, Imino semicarbazide, Monoaminoguanidine

>  <Target> (1,224)
NOS

>  <Form> (1,224)
hydrochloride

>  <CAS> (1,224)
1937-19-5

>  <URL> (1,224)
http://selleckchem.com/products/aminoguanidine-hydrochloride.html

$$$$
Diethylcarbamazine (citrate).cdx
csChFnd80/01132616052D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.6248    2.6912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    1.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991    3.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    2.6914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    4.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152    0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    2.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    3.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2629    0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4739    2.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8082    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2330    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0206    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6579    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8703    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2330    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6579    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0828    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8703    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,225)
1553

>  <Formula> (1,225)
C16H29N3O8

>  <MolWeight> (1,225)
391.41676

>  <Cat> (1,225)
S4564

>  <Name> (1,225)
Diethylcarbamazine citrate

>  <Synonyms> (1,225)
N/A

>  <Target> (1,225)
Parasite

>  <Form> (1,225)
citrate

>  <CAS> (1,225)
1642-54-2

>  <URL> (1,225)
http://selleckchem.com/products/diethylcarbamazine-citrate.html

$$$$
Danthron.cdx
csChFnd80/01132616052D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4399    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  9 13  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,226)
1554

>  <Formula> (1,226)
C14H8O4

>  <MolWeight> (1,226)
240.21092

>  <Cat> (1,226)
S4561

>  <Name> (1,226)
Danthron

>  <Synonyms> (1,226)
chrysazin, Antrapurol

>  <Target> (1,226)
AMPK

>  <Form> (1,226)
free base

>  <CAS> (1,226)
117-10-2

>  <URL> (1,226)
http://selleckchem.com/products/danthron.html

$$$$
Pantoprazole sodium.cdx
csChFnd80/01132616052D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.1061    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    3.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055    3.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    1.3806    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.9055    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2406    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6358    2.5289    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4788    3.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    3.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7384    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9565    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    1.8346    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390    0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6864    3.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5413    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5673    3.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    4.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    3.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,227)
1557

>  <Formula> (1,227)
C16H14F2N3NaO4S

>  <MolWeight> (1,227)
405.3516364

>  <Cat> (1,227)
S4538

>  <Name> (1,227)
Pantoprazole sodium

>  <Synonyms> (1,227)
SKF96022 sodium, BY-1023 sodium

>  <Target> (1,227)
ATPase,Proton Pump

>  <Form> (1,227)
Free Base

>  <CAS> (1,227)
138786-67-1

>  <URL> (1,227)
http://selleckchem.com/products/pantoprazole-sodium.html

$$$$
Salicylic acid.cdx
csChFnd80/01132616052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,228)
1558

>  <Formula> (1,228)
C7H6O3

>  <MolWeight> (1,228)
138.12074

>  <Cat> (1,228)
S4539

>  <Name> (1,228)
Salicylic acid

>  <Synonyms> (1,228)
2-Hydroxybenzoic acid

>  <Target> (1,228)
COX

>  <Form> (1,228)
free base

>  <CAS> (1,228)
69-72-7

>  <URL> (1,228)
http://selleckchem.com/products/salicylic-acid.html

$$$$
Methylene Blue.cdx
csChFnd80/01132616052D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0477    3.0335    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,229)
1559

>  <Formula> (1,229)
C16H18ClN3S

>  <MolWeight> (1,229)
319.85222

>  <Cat> (1,229)
S4535

>  <Name> (1,229)
Methylene Blue

>  <Synonyms> (1,229)
Basic Blue 9, Tetramethylthionine chloride, methylthioninium chloride, CI-52015

>  <Target> (1,229)
Dyes,Guanylate Cyclase,Microtubule Associated

>  <Form> (1,229)
free base

>  <CAS> (1,229)
61-73-4

>  <URL> (1,229)
http://selleckchem.com/products/methylene-blue.html

$$$$
S4571 Hexylresorcinol.cdx
csChFnd80/01132616052D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6570    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    3.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2952    1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082    2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7201    1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9325    2.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,230)
1562

>  <Formula> (1,230)
C12H18O2

>  <MolWeight> (1,230)
194.27012

>  <Cat> (1,230)
S4571

>  <Name> (1,230)
Hexylresorcinol

>  <Synonyms> (1,230)
4-Hexylresorcinol

>  <Target> (1,230)
Tyrosinase

>  <Form> (1,230)
free base

>  <CAS> (1,230)
136-77-6

>  <URL> (1,230)
http://selleckchem.com/products/hexylresorcinol.html

$$$$

csChFnd80/01132616052D

 32 33  0  0  0  0  0  0  0  0999 V2000
   13.1579    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9605    2.8089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1498    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3836    2.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7262    2.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9765    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9321    0.0008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3272    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5810    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7225    0.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5246    2.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1983    4.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5819    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7822    2.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5088    0.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2985    2.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2141    6.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0095    3.8854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.7651    1.7461    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8441    3.6511    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2823    0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4068    6.9597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6082    6.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4230    8.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8300    6.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6448    9.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8463    8.3391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0728    9.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2822    8.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5080    8.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.9671    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   28.9671    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,231)
1563

>  <Formula> (1,231)
C22H28Cl2F3N3OS

>  <MolWeight> (1,231)
510.4434296

>  <Cat> (1,231)
S4569

>  <Name> (1,231)
Fluphenazine dihydrochloride

>  <Synonyms> (1,231)
Prolixin

>  <Target> (1,231)
Dopamine Receptor

>  <Form> (1,231)
dihydrochloride

>  <CAS> (1,231)
146-56-5

>  <URL> (1,231)
http://selleckchem.com/products/fluphenazine-dihydrochloride.html

$$$$
S4516 (+)-Camphor.cdx
csChFnd80/01132616052D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,232)
1570

>  <Formula> (1,232)
C10H16O

>  <MolWeight> (1,232)
152.23344

>  <Cat> (1,232)
S4516

>  <Name> (1,232)
(+)-Camphor

>  <Synonyms> (1,232)
D-(+)-camphor, (1R)-(+)-camphor

>  <Target> (1,232)
Fungal,TRP Channel

>  <Form> (1,232)
free base

>  <CAS> (1,232)
464-49-3

>  <URL> (1,232)
http://selleckchem.com/products/positive-rotation-camphor.html

$$$$
S4594 Cephalothin.cdx
csChFnd80/01132616052D

 27 28  0  0  0  0  0  0  0  0999 V2000
    8.3513    2.8738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3545    4.2919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5792    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9247    2.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9378    4.2835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5671    4.9696    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7366    2.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5792    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347    1.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478    5.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7416    4.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9490    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709    0.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7958    0.0797    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5956    4.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1623    2.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057    5.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2333    3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3743    2.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    5.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3743    0.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5865    2.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    6.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623    4.2290    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    4.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1811    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,233)
1571

>  <Formula> (1,233)
C16H15N2NaO6S2

>  <MolWeight> (1,233)
418.41987

>  <Cat> (1,233)
S4594

>  <Name> (1,233)
Cephalothin sodium

>  <Synonyms> (1,233)
Cefalotin sodium, Sodium cephalotin

>  <Target> (1,233)
Antibiotics,Antibiotics for Mammalian Cell Culture,Bacterial

>  <Form> (1,233)
sodium

>  <CAS> (1,233)
58-71-9

>  <URL> (1,233)
http://selleckchem.com/products/cephalothin.html

$$$$
S4593 Chlormadinone acetate.cdx
csChFnd80/01132616052D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.5829    6.0647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2530    5.6262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3672    4.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6204    7.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2956    7.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2530    4.2135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0109    6.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2384    7.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5926    3.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9502    6.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3448    8.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9702    7.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304    3.5122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8321    5.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    5.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9926    7.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    4.1990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0498    2.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241    3.5024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8709    1.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    2.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111    4.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045    4.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4549    1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    3.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    2.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2919    2.8398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304    4.9393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370    2.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 29  1  6  0  0  0
  7 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  1  0  0  0
 14 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  6  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,234)
1572

>  <Formula> (1,234)
C23H29ClO4

>  <MolWeight> (1,234)
404.92696

>  <Cat> (1,234)
S4593

>  <Name> (1,234)
Chlormadinone acetate

>  <Synonyms> (1,234)
Gestafortin

>  <Target> (1,234)
5-alpha Reductase,Androgen Receptor

>  <Form> (1,234)
free base

>  <CAS> (1,234)
302-22-7

>  <URL> (1,234)
http://selleckchem.com/products/chlormadinone-acetate.html

$$$$
Xylitol.cdx
csChFnd80/01132616052D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,235)
1574

>  <Formula> (1,235)
C5H12O5

>  <MolWeight> (1,235)
152.14578

>  <Cat> (1,235)
S4546

>  <Name> (1,235)
Xylitol

>  <Synonyms> (1,235)
Adonitol, Ribitol, Xylite, D-Xylitol, Adonite

>  <Target> (1,235)
Autophagy

>  <Form> (1,235)
free base

>  <CAS> (1,235)
87-99-0

>  <URL> (1,235)
http://selleckchem.com/products/xylitol.html

$$$$
Urethane.cdx
csChFnd80/01132616052D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,236)
1575

>  <Formula> (1,236)
C3H7NO2

>  <MolWeight> (1,236)
89.09318

>  <Cat> (1,236)
S4544

>  <Name> (1,236)
Urethane

>  <Synonyms> (1,236)
Carbamic acid ethyl ester, Ethyl carbamate, Ethylurethane

>  <Target> (1,236)
Bacterial

>  <Form> (1,236)
free base

>  <CAS> (1,236)
51-79-6

>  <URL> (1,236)
http://selleckchem.com/products/urethane.html

$$$$
S4596 Cefixime.cdx
csChFnd80/01132616052D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.6620    2.8119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6698    4.2109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8680    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2673    2.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2687    4.2187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8919    4.9017    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0893    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8680    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    1.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.2086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0985    4.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3017    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0775    0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6526    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9268    4.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5116    2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368    5.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5645    3.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846    5.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2992    7.1926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777    6.3736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    7.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130    5.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918    4.2492    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0138    8.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3661    9.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3561    8.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7285   10.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3168    5.5657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 31  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (1,237)
1577

>  <Formula> (1,237)
C16H15N5O7S2

>  <MolWeight> (1,237)
453.4496

>  <Cat> (1,237)
S4596

>  <Name> (1,237)
Cefixime

>  <Synonyms> (1,237)
Cefixima, Cefiximum, Cephoral, Cefspan, FR-17027, FK-027, CL-284635

>  <Target> (1,237)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Bacterial

>  <Form> (1,237)
free base

>  <CAS> (1,237)
79350-37-1

>  <URL> (1,237)
http://selleckchem.com/products/cefixime.html

$$$$
S4595 Cefazolin (sodium).cdx
csChFnd80/01132616052D

 30 32  0  0  0  0  0  0  0  0999 V2000
    9.6425    3.4483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6462    2.0326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4506    4.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0414    3.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0451    2.0362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4579    1.3356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2170    3.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4469    5.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0372    4.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0460    1.0574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2207    2.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0363    4.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2097    6.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6351    6.2405    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3643    1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310    3.4357    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3760    0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7044    2.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6109    4.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7169    0.8640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319    3.5420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    5.5135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2103    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8284    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    4.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949    5.8032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5878    2.1305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9976    0.7902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9585    6.2429    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,238)
1578

>  <Formula> (1,238)
C14H13N8NaO4S3

>  <MolWeight> (1,238)
476.48899

>  <Cat> (1,238)
S4595

>  <Name> (1,238)
Cefazolin Sodium

>  <Synonyms> (1,238)
cefazoline sodium, cephazolin sodium, Ancef

>  <Target> (1,238)
Antibiotics,Bacterial

>  <Form> (1,238)
sodium

>  <CAS> (1,238)
27164-46-1

>  <URL> (1,238)
http://selleckchem.com/products/cefazolin-sodium.html

$$$$
S4591 Nitroxoline.cdx
csChFnd80/01132616052D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,239)
1579

>  <Formula> (1,239)
C9H6N2O3

>  <MolWeight> (1,239)
190.15554

>  <Cat> (1,239)
S4591

>  <Name> (1,239)
Nitroxoline

>  <Synonyms> (1,239)
8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, 5-Nitro-8-quinolinol, 5-Nitro-8-hydroxyquinoline

>  <Target> (1,239)
Cathepsin B,Cysteine Protease

>  <Form> (1,239)
free base

>  <CAS> (1,239)
4008-48-4

>  <URL> (1,239)
http://selleckchem.com/products/nitroxoline.html

$$$$
S4587 Dithranol.cdx
csChFnd80/01132616052D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.9269    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    2.3109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675    4.4709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805    2.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891    3.1357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085    0.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682    4.4709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986    0.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,240)
1580

>  <Formula> (1,240)
C6H10N4

>  <MolWeight> (1,240)
138.1704

>  <Cat> (1,240)
S4587

>  <Name> (1,240)
Pentylenetetrazol

>  <Synonyms> (1,240)
Pentylenetetrazole, Metrazole, pentetrazol, pentamethylenetetrazol, Corazol, Cardiazol, PTZ

>  <Target> (1,240)
GABA Receptor

>  <Form> (1,240)
Free Base

>  <CAS> (1,240)
54-95-5

>  <URL> (1,240)
http://selleckchem.com/products/pentylenetetrazol.html

$$$$
S4585 Succinylsulfathiazole.cdx
csChFnd80/01132616052D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.6711    7.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3711    8.5190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2884    7.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3911    6.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0711    9.7314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5746    7.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1497    9.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6129    6.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7025    4.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4621    9.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3015    4.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3006   10.8813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2845    8.6138    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015    3.6364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6464   10.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6338    9.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996    4.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,241)
1581

>  <Formula> (1,241)
C13H13N3O5S2

>  <MolWeight> (1,241)
355.38942

>  <Cat> (1,241)
S4585

>  <Name> (1,241)
Succinylsulfathiazole

>  <Synonyms> (1,241)
Succinylsulphathiazole

>  <Target> (1,241)
Antibiotics

>  <Form> (1,241)
free base

>  <CAS> (1,241)
116-43-8

>  <URL> (1,241)
http://selleckchem.com/products/succinylsulfathiazole.html

$$$$
S4583 Butamben.cdx
csChFnd80/01132616052D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,242)
1583

>  <Formula> (1,242)
C11H15NO2

>  <MolWeight> (1,242)
193.2423

>  <Cat> (1,242)
S4583

>  <Name> (1,242)
Butamben

>  <Synonyms> (1,242)
Butyl 4-aminobenzoate

>  <Target> (1,242)
Potassium Channel

>  <Form> (1,242)
free base

>  <CAS> (1,242)
94-25-7

>  <URL> (1,242)
http://selleckchem.com/products/butamben.html

$$$$
S4576 Sulfabenzamide.cdx
csChFnd80/01132616052D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6356    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    2.8040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    3.5037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472    1.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479    4.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    4.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7065    5.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,243)
1584

>  <Formula> (1,243)
C13H12N2O3S

>  <MolWeight> (1,243)
276.31098

>  <Cat> (1,243)
S4576

>  <Name> (1,243)
Sulfabenzamide

>  <Synonyms> (1,243)
Sultrin, N-Sulfanilylbenzamide

>  <Target> (1,243)
Bacterial

>  <Form> (1,243)
free base

>  <CAS> (1,243)
127-71-9

>  <URL> (1,243)
http://selleckchem.com/products/sulfabenzamide.html

$$$$
S4619 Itopride hydrochloride.cdx
csChFnd80/01132616052D

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.8175    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2430    2.1226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    4.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294    2.8048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6939    2.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6939    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9236    2.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9236    0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362    2.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3912    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6210    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8505    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0803    0.6991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2929    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0803    2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5753    3.1559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,244)
1586

>  <Formula> (1,244)
C20H27ClN2O4

>  <MolWeight> (1,244)
394.89238

>  <Cat> (1,244)
S4619

>  <Name> (1,244)
Itopride hydrochloride

>  <Synonyms> (1,244)
Ganaton, HSR803

>  <Target> (1,244)
AChR

>  <Form> (1,244)
hydrochloride

>  <CAS> (1,244)
122892-31-3

>  <URL> (1,244)
http://selleckchem.com/products/itopride-hydrochloride.html

$$$$

csChFnd80/01132616052D

 29 27  0  0  0  0  0  0  0  0999 V2000
   11.8884    2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8884    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    4.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0986    0.0037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    4.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4450    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5326    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    6.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2322    0.0080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    4.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5356    6.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605    4.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    6.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605    2.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9602    6.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516    2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516    0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7708    9.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3708    9.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,245)
1587

>  <Formula> (1,245)
C20H28Cl3N3O3

>  <MolWeight> (1,245)
464.81362

>  <Cat> (1,245)
S4589

>  <Name> (1,245)
Amodiaquine dihydrochloride dihydrate

>  <Synonyms> (1,245)
N/A

>  <Target> (1,245)
Histone Methyltransferase,HNMT,Transferase

>  <Form> (1,245)
dihydrochloride dihydrate

>  <CAS> (1,245)
6398-98-7

>  <URL> (1,245)
http://selleckchem.com/products/amodiaquine-dihydrochloride-dihydrate.html

$$$$
S4625 Alcaftadine.cdx
csChFnd80/01132616052D

 23 26  0  0  0  0  0  0  0  0999 V2000
    2.3905    6.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118    7.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    5.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683    5.5257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984    7.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269    6.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377    6.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    4.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110    8.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    1.3795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2438    7.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898    8.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997   10.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    5.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5386    7.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    5.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5656    7.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  2  0  0  0  0
  6  4  1  0  0  0  0
 13  5  1  0  0  0  0
  6  5  2  0  0  0  0
 11  7  2  0  0  0  0
 19  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  8  1  0  0  0  0
 12  9  1  0  0  0  0
 10 17  1  0  0  0  0
 20 10  1  0  0  0  0
 10 18  1  0  0  0  0
 21 11  1  0  0  0  0
 12 11  1  0  0  0  0
 16 13  2  0  0  0  0
 18 14  1  0  0  0  0
 17 15  1  0  0  0  0
 22 19  2  0  0  0  0
 23 21  2  0  0  0  0
 23 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,246)
1588

>  <Formula> (1,246)
C19H21N3O

>  <MolWeight> (1,246)
307.38954

>  <Cat> (1,246)
S4625

>  <Name> (1,246)
Alcaftadine

>  <Synonyms> (1,246)
Lastacaft, R89674

>  <Target> (1,246)
Histamine Receptor

>  <Form> (1,246)
free base

>  <CAS> (1,246)
147084-10-4

>  <URL> (1,246)
http://selleckchem.com/products/alcaftadine.html

$$$$
S4630 Diazoxide.cdx
csChFnd80/01132616052D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6503    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    4.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    1.3267    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    2.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3039    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,247)
1589

>  <Formula> (1,247)
C8H7ClN2O2S

>  <MolWeight> (1,247)
230.67138

>  <Cat> (1,247)
S4630

>  <Name> (1,247)
Diazoxide

>  <Synonyms> (1,247)
Sch-6783, SRG-95213, Proglycem

>  <Target> (1,247)
ADC Cytotoxin,Potassium Channel

>  <Form> (1,247)
free base

>  <CAS> (1,247)
364-98-7

>  <URL> (1,247)
http://selleckchem.com/products/diazoxide.html

$$$$
S4629 Chlorotrianisene.cdx
csChFnd80/01132616052D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.0003    2.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003    3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4003    2.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9907    4.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0939    3.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003    0.0060    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2936    6.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754    4.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5061    1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4887    3.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008    2.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244    6.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2200    2.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011    2.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074    7.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5955    2.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960    1.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438    7.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3085    3.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052    1.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,248)
1590

>  <Formula> (1,248)
C23H21ClO3

>  <MolWeight> (1,248)
380.86404

>  <Cat> (1,248)
S4629

>  <Name> (1,248)
Chlorotrianisene

>  <Synonyms> (1,248)
tri-p-anisylchloroethylene, tris(p-methoxyphenyl)chloroethylene, TACE, CTA

>  <Target> (1,248)
Estrogen/progestogen Receptor

>  <Form> (1,248)
free base

>  <CAS> (1,248)
569-57-3

>  <URL> (1,248)
http://selleckchem.com/products/chlorotrianisene.html

$$$$
S4628 (+-)-Sulfinpyrazone.cdx
csChFnd80/01132616052D

 29 32  0  0  0  0  0  0  0  0999 V2000
    9.5391    4.9992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8850    3.7785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262    5.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812    6.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4993    2.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4981    4.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545    6.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7823    4.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    5.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8305    7.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8936    2.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7201    1.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5081    3.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8486    6.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1776    4.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    6.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5070    1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3242    0.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7155    5.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616    5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7192    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    6.0635    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4416    5.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    7.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    3.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    6.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    3.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0176    3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
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  6 13  2  0  0  0  0
  6  9  1  0  0  0  0
  7 14  1  0  0  0  0
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 11 17  1  0  0  0  0
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 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,249)
1591

>  <Formula> (1,249)
C23H20N2O3S

>  <MolWeight> (1,249)
404.4815

>  <Cat> (1,249)
S4628

>  <Name> (1,249)
(+/-)-Sulfinpyrazone

>  <Synonyms> (1,249)
G-28315, NSC 75925

>  <Target> (1,249)
COX

>  <Form> (1,249)
free base

>  <CAS> (1,249)
57-96-5

>  <URL> (1,249)
http://selleckchem.com/products/sulfinpyrazone.html

$$$$

csChFnd80/01132616052D

 49 50  0  0  0  0  0  0  0  0999 V2000
    7.5197    4.8341    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2978    4.8341    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8341    8.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124    8.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3904    8.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266    7.2604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266    3.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1859    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6671    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266    4.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5008    1.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046    3.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298    3.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8343    0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0372    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7226    5.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304    5.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5567    3.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963    2.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8715    1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7226    6.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1304    6.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266    8.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5761    7.2604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5761    3.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3168    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8356    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5761    4.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0019    1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1504    1.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8543    3.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2797    3.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2800    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4840    0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6869    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3723    5.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7801    5.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2064    3.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9460    2.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5212    1.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6497    1.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3723    6.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7801    6.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5761    8.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 30 36  2  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 41  1  0  0  0  0
 32 42  1  0  0  0  0
 33 38  1  0  0  0  0
 33 40  2  0  0  0  0
 34 37  1  0  0  0  0
 34 39  2  0  0  0  0
 35 43  1  0  0  0  0
 36 44  1  0  0  0  0
 37 38  2  0  0  0  0
 39 45  1  0  0  0  0
 40 46  1  0  0  0  0
 41 47  1  0  0  0  0
 42 48  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  2  0  0  0  0
M  END
>  <Mol_ID> (1,250)
1595

>  <Formula> (1,250)
C42H50Cl2N2O3

>  <MolWeight> (1,250)
701.764

>  <Cat> (1,250)
S4635

>  <Name> (1,250)
Cyproheptadine hydrochloride sesquihydrate

>  <Synonyms> (1,250)
Periactin hydrochloride, Peritol

>  <Target> (1,250)
5-HT Receptor,SETD

>  <Form> (1,250)
hydrochloride sesquihydrate

>  <CAS> (1,250)
41354-29-4

>  <URL> (1,250)
https://www.selleckchem.com/products/cyproheptadine-hydrochloride-sesquihydrate.html

$$$$
S4610 Mebendazole.cdx
csChFnd80/01132616052D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2453    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5933    2.5145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5754    0.2465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4104    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8104    1.3697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    4.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5093    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9104    2.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8098    3.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6101    3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,251)
1597

>  <Formula> (1,251)
C16H13N3O3

>  <MolWeight> (1,251)
295.29272

>  <Cat> (1,251)
S4610

>  <Name> (1,251)
Mebendazole

>  <Synonyms> (1,251)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (1,251)
Parasite

>  <Form> (1,251)
free base

>  <CAS> (1,251)
31431-39-7

>  <URL> (1,251)
http://selleckchem.com/products/mebendazole.html

$$$$
S4604 Levofloxacin hydrate.cdx
csChFnd80/01132616052D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.1805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    8.3929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2000    9.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    4.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.3307    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 11 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  0  0  0  0
  5 25  1  0  0  0  0
 10 25  2  0  0  0  0
  2 26  1  0  0  0  0
A   27
0.5H2O
M  END
>  <Mol_ID> (1,252)
1598

>  <Formula> (1,252)
C18H20FN3O4R

>  <MolWeight> (1,252)
361.3675032

>  <Cat> (1,252)
S4604

>  <Name> (1,252)
Levofloxacin hydrate

>  <Synonyms> (1,252)
Levofloxacin hemihydrate, Levaquin hydrate, Tavanic hydrate, Quixin hydrate, Iquix hydrate, Cravit hydrate

>  <Target> (1,252)
Topoisomerase

>  <Form> (1,252)
hydrate

>  <CAS> (1,252)
138199-71-0

>  <URL> (1,252)
http://selleckchem.com/products/levofloxacin-hydrate.html

$$$$
S4603 Gallic acid.cdx
csChFnd80/01132616052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,253)
1599

>  <Formula> (1,253)
C7H6O5

>  <MolWeight> (1,253)
170.11954

>  <Cat> (1,253)
S4603

>  <Name> (1,253)
Gallic acid

>  <Synonyms> (1,253)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (1,253)
ROS

>  <Form> (1,253)
free base

>  <CAS> (1,253)
149-91-7

>  <URL> (1,253)
http://selleckchem.com/products/gallic-acid.html

$$$$
S4609 Diflunisal.cdx
csChFnd80/01132616052D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,254)
1600

>  <Formula> (1,254)
C13H8F2O3

>  <MolWeight> (1,254)
250.1976264

>  <Cat> (1,254)
S4609

>  <Name> (1,254)
Diflunisal

>  <Synonyms> (1,254)
Dolobid, Dolobis, Flovacil, Fluniget,MK-647

>  <Target> (1,254)
COX

>  <Form> (1,254)
free base

>  <CAS> (1,254)
22494-42-4

>  <URL> (1,254)
http://selleckchem.com/products/diflunisal.html

$$$$
S4633 Isosorbide Mononitrate.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,255)
1602

>  <Formula> (1,255)
C6H9NO6

>  <MolWeight> (1,255)
191.13876

>  <Cat> (1,255)
S4633

>  <Name> (1,255)
Isosorbide Mononitrate

>  <Synonyms> (1,255)
Isosorbide-5-mononitrate, Elantan, Monoket, Mononit, Imdur, Corangin

>  <Target> (1,255)
Others

>  <Form> (1,255)
Free Base

>  <CAS> (1,255)
16051-77-7

>  <URL> (1,255)
http://selleckchem.com/products/isosorbide-mononitrate.html

$$$$
S4656 Parecoxib.cdx
csChFnd80/01132616052D

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 13  5  1  0  0  0  0
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 20  7  1  0  0  0  0
 14  8  2  0  0  0  0
 19  8  1  0  0  0  0
 15  9  2  0  0  0  0
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M  END
>  <Mol_ID> (1,256)
1603

>  <Formula> (1,256)
C19H18N2O4S

>  <MolWeight> (1,256)
370.42222

>  <Cat> (1,256)
S4656

>  <Name> (1,256)
Parecoxib

>  <Synonyms> (1,256)
SC-69124, Valus-P, Vorth-P

>  <Target> (1,256)
COX

>  <Form> (1,256)
free base

>  <CAS> (1,256)
198470-84-7

>  <URL> (1,256)
http://selleckchem.com/products/parecoxib.html

$$$$
S4647 Cefmenoxime hydrochloride.cdx
csChFnd80/01132616052D

 69 74  0  0  0  0  0  0  0  0999 V2000
   10.1848   15.2973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.3973   13.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,257)
1605

>  <Formula> (1,257)
C32H35ClN18O10S6

>  <MolWeight> (1,257)
1059.5779

>  <Cat> (1,257)
S4647

>  <Name> (1,257)
Cefmenoxime hydrochloride

>  <Synonyms> (1,257)
Cefmenoxime hemihydrochloride, SCE-1365 hemihydrochloride

>  <Target> (1,257)
Antibiotics,Bacterial

>  <Form> (1,257)
hydrochloride

>  <CAS> (1,257)
75738-58-8

>  <URL> (1,257)
http://selleckchem.com/products/cefmenoxime-hydrochloride.html

$$$$
S4650 Atipamezole.cdx
csChFnd80/01132616052D

 16 18  0  0  0  0  0  0  0  0999 V2000
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    5.6135    3.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0335    2.2293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    5.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8114    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7421    1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    4.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 12  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,258)
1608

>  <Formula> (1,258)
C14H16N2

>  <MolWeight> (1,258)
212.29024

>  <Cat> (1,258)
S4650

>  <Name> (1,258)
Atipamezole

>  <Synonyms> (1,258)
MPV-1248, MPV1248, MPV 1248, Antisedan

>  <Target> (1,258)
Adrenergic Receptor

>  <Form> (1,258)
Free Base

>  <CAS> (1,258)
104054-27-5

>  <URL> (1,258)
http://selleckchem.com/products/atipamezole.html

$$$$
S4641 Tedizolid Phosphate.cdx
csChFnd80/01132616052D

 31 34  0  0  0  0  0  0  0  0999 V2000
   15.2414    3.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9099    3.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0871    2.7663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9100    1.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2414    2.0663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4773    5.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3740    1.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6530    1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9871    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5871    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8871    0.3414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871    1.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871    1.5539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    3.8989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.4663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.0663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    1.6338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7856    0.9899    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.7956    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7755    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6948    2.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  7  8  1  0  0  0  0
  5  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 16 26  1  0  0  0  0
 12 19  1  0  0  0  0
  3  9  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,259)
1611

>  <Formula> (1,259)
C17H16FN6O6P

>  <MolWeight> (1,259)
450.3177042

>  <Cat> (1,259)
S4641

>  <Name> (1,259)
Tedizolid Phosphate

>  <Synonyms> (1,259)
TR-701FA

>  <Target> (1,259)
Antibiotics

>  <Form> (1,259)
free base

>  <CAS> (1,259)
856867-55-5

>  <URL> (1,259)
http://selleckchem.com/products/tedizolid-phosphate.html

$$$$
S4602 Acetohydroxamic acid.cdx
csChFnd80/01132616052D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,260)
1613

>  <Formula> (1,260)
C2H5NO2

>  <MolWeight> (1,260)
75.0666

>  <Cat> (1,260)
S4602

>  <Name> (1,260)
Acetohydroxamic acid

>  <Synonyms> (1,260)
N-Hydroxyacetamide, Methylhydroxamic acid, Acetic acid|oxime, Lithostat,AHA

>  <Target> (1,260)
Bacterial

>  <Form> (1,260)
free base

>  <CAS> (1,260)
546-88-3

>  <URL> (1,260)
http://selleckchem.com/products/acetohydroxamic-acid.html

$$$$
Triclosan.cdx
csChFnd80/01132616052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6914    4.2068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,261)
1614

>  <Formula> (1,261)
C12H7Cl3O2

>  <MolWeight> (1,261)
289.54178

>  <Cat> (1,261)
S4541

>  <Name> (1,261)
Triclosan

>  <Synonyms> (1,261)
Irgasan, Cloxifenolum

>  <Target> (1,261)
Bacterial

>  <Form> (1,261)
free base

>  <CAS> (1,261)
3380-34-5

>  <URL> (1,261)
http://selleckchem.com/products/triclosan.html

$$$$
S4550 Azelaic acid.cdx
csChFnd80/01132616052D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,262)
1616

>  <Formula> (1,262)
C9H16O4

>  <MolWeight> (1,262)
188.22094

>  <Cat> (1,262)
S4550

>  <Name> (1,262)
Azelaic acid

>  <Synonyms> (1,262)
Nonanedioic acid, Finacea, Azelex, Anchoic acid

>  <Target> (1,262)
Bacterial

>  <Form> (1,262)
free base

>  <CAS> (1,262)
123-99-9

>  <URL> (1,262)
http://selleckchem.com/products/azelaic-acid.html

$$$$
S4679 Terazosin.cdx
csChFnd80/01132616052D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6413    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    2.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    0.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    6.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7027    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7027    5.6312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    6.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1339    5.6312    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9125    7.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1339    4.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4645    6.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4645    3.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2730    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6589    0.7931    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,263)
1618

>  <Formula> (1,263)
C19H26ClN5O4

>  <MolWeight> (1,263)
423.89384

>  <Cat> (1,263)
S4679

>  <Name> (1,263)
Terazosin HCl

>  <Synonyms> (1,263)
Hytrin, Zayasel, Terazosine, Flumarc, Fosfomic, Blavin

>  <Target> (1,263)
Adrenergic Receptor

>  <Form> (1,263)
hydrochloride

>  <CAS> (1,263)
63074-08-8

>  <URL> (1,263)
http://selleckchem.com/products/terazosin.html

$$$$
S4693 Guanfacine Hydrochloride.cdx
csChFnd80/01132616052D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4233    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    0.0019    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    4.2055    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    2.8034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    0.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    2.8033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    0.7034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1430    0.5369    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,264)
1621

>  <Formula> (1,264)
C9H10Cl3N3O

>  <MolWeight> (1,264)
282.5542

>  <Cat> (1,264)
S4693

>  <Name> (1,264)
Guanfacine Hydrochloride

>  <Synonyms> (1,264)
Guanfacine, Tenex, Intuniv

>  <Target> (1,264)
Adrenergic Receptor

>  <Form> (1,264)
hydrochloride

>  <CAS> (1,264)
29110-48-3

>  <URL> (1,264)
http://selleckchem.com/products/guanfacine-hydrochloride.html

$$$$

csChFnd80/01132616052D

 35 31  0  0  0  0  0  0  0  0999 V2000
   14.0646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7646    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1646    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0646    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0646    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    3.6373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    2.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9646    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9646    3.6373    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0646    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2587    3.5762    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.1670    1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5833   29.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   29.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,265)
1623

>  <Formula> (1,265)
C20H29N2NaO11S

>  <MolWeight> (1,265)
528.50583

>  <Cat> (1,265)
S4666

>  <Name> (1,265)
Sivelestat sodium tetrahydrate

>  <Synonyms> (1,265)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (1,265)
Serine Protease

>  <Form> (1,265)
sodium salt

>  <CAS> (1,265)
201677-61-4

>  <URL> (1,265)
http://selleckchem.com/products/sivelestat-sodium.html

$$$$
S4660 Glycopyrrolate.cdx
csChFnd80/01132616052D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.4438    3.7042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6562    4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1438    2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    3.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438    4.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8123    5.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9135    3.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5437    2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4438    1.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189    3.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1825    6.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8969    4.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2480    1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1395    0.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065    3.0042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5416    0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504    1.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492    3.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802    1.3322    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5658    2.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199    4.9961    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,266)
1626

>  <Formula> (1,266)
C19H28BrNO3

>  <MolWeight> (1,266)
398.33452

>  <Cat> (1,266)
S4660

>  <Name> (1,266)
Glycopyrrolate

>  <Synonyms> (1,266)
Glycopyrrolate bromide, Glycopyrronium bromide, Robinul, Gastrodyn

>  <Target> (1,266)
AChR

>  <Form> (1,266)
bromide

>  <CAS> (1,266)
596-51-0

>  <URL> (1,266)
http://selleckchem.com/products/glycopyrrolate.html

$$$$
S4658 Hydroquinidine.cdx
csChFnd80/01132616052D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8488    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    4.1954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2626    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    4.8960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8501    4.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5574    5.8354    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.7893    6.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3761    7.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9421    5.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137    7.0401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7221    8.5625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3870    6.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1732    9.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7090    7.5476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834   10.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0398    3.7233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  6  0  0  0
 21 23  1  1  0  0  0
 23 25  1  0  0  0  0
 10 26  1  6  0  0  0
M  END
>  <Mol_ID> (1,267)
1627

>  <Formula> (1,267)
C20H26N2O2

>  <MolWeight> (1,267)
326.43264

>  <Cat> (1,267)
S4658

>  <Name> (1,267)
Hydroquinidine

>  <Synonyms> (1,267)
Dihydroquinidine, Hydroconchinine, Hydroconquinine, Dihydroquinine

>  <Target> (1,267)
Others

>  <Form> (1,267)
free base

>  <CAS> (1,267)
1435-55-8

>  <URL> (1,267)
http://selleckchem.com/products/hydroquinidine.html

$$$$
S4651 Etoricoxib.cdx
csChFnd80/01132616052D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.4871    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    5.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  9  1  2  0  0  0  0
 10  1  2  0  0  0  0
 21  1  1  0  0  0  0
  2  4  1  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
 18  3  1  0  0  0  0
  4  8  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  2  0  0  0  0
 15  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  2  0  0  0  0
  7 12  1  0  0  0  0
 19  7  2  0  0  0  0
  8 16  1  0  0  0  0
 17  8  2  0  0  0  0
 20 11  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 22 15  2  0  0  0  0
 20 18  2  0  0  0  0
 24 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,268)
1629

>  <Formula> (1,268)
C18H15ClN2O2S

>  <MolWeight> (1,268)
358.8419

>  <Cat> (1,268)
S4651

>  <Name> (1,268)
Etoricoxib

>  <Synonyms> (1,268)
Arcoxia, MK-663, MK-0663, Tauxib, Algix, Nucoxia

>  <Target> (1,268)
COX

>  <Form> (1,268)
free base

>  <CAS> (1,268)
202409-33-4

>  <URL> (1,268)
http://selleckchem.com/products/etoricoxib.html

$$$$
S4646 Ciclesonide.cdx
csChFnd80/01132616052D

 43 48  0  0  0  0  0  0  0  0999 V2000
    8.8953    4.4001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4669    4.1699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5254    3.1240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.1899    4.6496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.9131    4.2180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4677    5.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5866    4.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5994    6.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6411    2.1163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.8586    4.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8674    7.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3493    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9980    6.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2254    4.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 40  1  6  0  0  0
  7 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  6  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  1  0  0  0
 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 24 32  1  1  0  0  0
 25 30  1  0  0  0  0
 26 33  1  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 28 35  1  0  0  0  0
 30 36  2  0  0  0  0
 31 37  2  0  0  0  0
 36 38  1  0  0  0  0
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 38 39  2  0  0  0  0
 18 41  1  6  0  0  0
 14 42  1  1  0  0  0
  3 43  1  1  0  0  0
M  END
>  <Mol_ID> (1,269)
1631

>  <Formula> (1,269)
C32H44O7

>  <MolWeight> (1,269)
540.68756

>  <Cat> (1,269)
S4646

>  <Name> (1,269)
Ciclesonide

>  <Synonyms> (1,269)
Alvesco, Omnaris, RPR251526, Zetonna

>  <Target> (1,269)
COVID-19,Glucocorticoid Receptor

>  <Form> (1,269)
free base

>  <CAS> (1,269)
126544-47-6

>  <URL> (1,269)
http://selleckchem.com/products/ciclesonide.html

$$$$
S4682 Loxoprofen.cdx
csChFnd80/01132616052D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.3010    2.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6020    3.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2000    1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7944    3.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
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  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
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 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
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M  END
>  <Mol_ID> (1,270)
1634

>  <Formula> (1,270)
C15H18O3

>  <MolWeight> (1,270)
246.30162

>  <Cat> (1,270)
S4682

>  <Name> (1,270)
Loxoprofen

>  <Synonyms> (1,270)
Koloxo, Loxoprofene, Loxoprofeno

>  <Target> (1,270)
Immunology & Inflammation related

>  <Form> (1,270)
free base

>  <CAS> (1,270)
68767-14-6

>  <URL> (1,270)
http://selleckchem.com/products/loxoprofen.html

$$$$
S4665 Rebeprazole sodium.cdx
csChFnd80/01132616052D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.6359    5.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  2  0  0  0  0
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 13 14  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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M  END
>  <Mol_ID> (1,271)
1635

>  <Formula> (1,271)
C18H20N3NaO3S

>  <MolWeight> (1,271)
381.42447

>  <Cat> (1,271)
S4665

>  <Name> (1,271)
Rabeprazole sodium

>  <Synonyms> (1,271)
Aciphex Sodium, Dexrabeprazole Sodium, Habeprazole Sodium

>  <Target> (1,271)
Proton Pump

>  <Form> (1,271)
sodium salt

>  <CAS> (1,271)
117976-90-6

>  <URL> (1,271)
https://www.selleckchem.com/products/rabeprazole-sodium.html

$$$$
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx
csChFnd80/01132616052D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
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M  END
>  <Mol_ID> (1,272)
1637

>  <Formula> (1,272)
C9H5ClINO

>  <MolWeight> (1,272)
305.49957

>  <Cat> (1,272)
S4601

>  <Name> (1,272)
Clioquinol

>  <Synonyms> (1,272)
Iodochlorhydroxyquin, Chinoform

>  <Target> (1,272)
Fungal

>  <Form> (1,272)
free base

>  <CAS> (1,272)
130-26-7

>  <URL> (1,272)
http://selleckchem.com/products/5-chloro-8-hydroxy-7-iodoquinoline.html

$$$$
S4685 Efavirenz.cdx
csChFnd80/01132616052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.5961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9498    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  6  0  0  0
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  1  2  1  1  0  0  0
  3  1  1  0  0  0  0
  9  2  3  0  0  0  0
  8  3  2  0  0  0  0
 11  3  1  0  0  0  0
  4  6  1  0  0  0  0
  7  4  1  0  0  0  0
 14  4  2  0  0  0  0
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  5 20  1  0  0  0  0
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 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
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 12 13  1  0  0  0  0
 15 17  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,273)
1638

>  <Formula> (1,273)
C14H9ClF3NO2

>  <MolWeight> (1,273)
315.6749696

>  <Cat> (1,273)
S4685

>  <Name> (1,273)
Efavirenz

>  <Synonyms> (1,273)
Sustiva, Stocrin, DMP-266, DMP 266

>  <Target> (1,273)
Reverse Transcriptase

>  <Form> (1,273)
free base

>  <CAS> (1,273)
154598-52-4

>  <URL> (1,273)
http://selleckchem.com/products/efavirenz.html

$$$$
S4696 ArbinoxaMine Maleate.cdx
csChFnd80/01132616052D

 28 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4858    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6858    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4714    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4714    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8963    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8963    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6839    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  8  2  0  0  0  0
  3  7  1  0  0  0  0
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  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,274)
1639

>  <Formula> (1,274)
C20H23ClN2O5

>  <MolWeight> (1,274)
406.86002

>  <Cat> (1,274)
S4696

>  <Name> (1,274)
CarbinoxaMine Maleate

>  <Synonyms> (1,274)
N/A

>  <Target> (1,274)
Histamine Receptor

>  <Form> (1,274)
maleate

>  <CAS> (1,274)
3505-38-2

>  <URL> (1,274)
http://selleckchem.com/products/carbinoxamine-maleate.html

$$$$
S4669 Benzocaine hydrochloride.cdx
csChFnd80/01132616052D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,275)
1640

>  <Formula> (1,275)
C9H12ClNO2

>  <MolWeight> (1,275)
201.65008

>  <Cat> (1,275)
S4669

>  <Name> (1,275)
Benzocaine hydrochloride

>  <Synonyms> (1,275)
Ethyl 4-aminobenzoate hydrochloride, Benzocaine HCl, Ethyl p-aminobenzoate hydrochloride

>  <Target> (1,275)
Sodium Channel

>  <Form> (1,275)
hydrochloride

>  <CAS> (1,275)
23239-88-5

>  <URL> (1,275)
http://selleckchem.com/products/benzocaine-hydrochloride.html

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/01132616052D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,276)
1641

>  <Formula> (1,276)
C14H23ClN2O

>  <MolWeight> (1,276)
270.79822

>  <Cat> (1,276)
S4667

>  <Name> (1,276)
Lidocaine hydrochloride

>  <Synonyms> (1,276)
Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (1,276)
EGFR

>  <Form> (1,276)
hydrochloride

>  <CAS> (1,276)
73-78-9

>  <URL> (1,276)
http://selleckchem.com/products/lidocaine-hydrochloride.html

$$$$
S4697 Saxagliptin hydrate.cdx
csChFnd80/01132616052D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.7000    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9124    5.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    6.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    8.1015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    5.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    4.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    6.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    3.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    5.3015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5455    5.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    5.3015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    7.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9001    3.9092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2695    3.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9695    4.8305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0327    5.8709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4021    6.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2440    4.2631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6016    7.1978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    2.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  4  1  0  0  0  0
  8 10  1  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
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 18 21  1  6  0  0  0
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 16 23  1  1  0  0  0
 23 24  3  0  0  0  0
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  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,277)
1644

>  <Formula> (1,277)
C18H27N3O3

>  <MolWeight> (1,277)
333.42528

>  <Cat> (1,277)
S4697

>  <Name> (1,277)
Saxagliptin hydrate

>  <Synonyms> (1,277)
BMS-477118 hydrate, Onglyza hydrate, BMS 477118 hydrate, BMS477118 hydrate

>  <Target> (1,277)
DPP

>  <Form> (1,277)
hydrate

>  <CAS> (1,277)
945667-22-1

>  <URL> (1,277)
http://selleckchem.com/products/saxagliptin-hydrate.html

$$$$
Atazanavir.cdx
csChFnd80/01132616052D

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.2167    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6183   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1850   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,278)
1646

>  <Formula> (1,278)
C38H52N6O7

>  <MolWeight> (1,278)
704.85548

>  <Cat> (1,278)
S4662

>  <Name> (1,278)
Atazanavir

>  <Synonyms> (1,278)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (1,278)
HIV Protease,P450 (e.g. CYP17),P-gp

>  <Form> (1,278)
free base

>  <CAS> (1,278)
198904-31-3

>  <URL> (1,278)
http://selleckchem.com/products/atazanavir-reyataz.html

$$$$
AT-406.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,279)
1647

>  <Formula> (1,279)
C32H43N5O4

>  <MolWeight> (1,279)
561.71492

>  <Cat> (1,279)
S2754

>  <Name> (1,279)
Xevinapant (AT406)

>  <Synonyms> (1,279)
ARRY-334543, Debio1143, SM-406

>  <Target> (1,279)
E3 Ligase ,IAP

>  <Form> (1,279)
free base

>  <CAS> (1,279)
1071992-99-8

>  <URL> (1,279)
http://selleckchem.com/products/at-406.html

$$$$
S4673 Etonogestrel.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,280)
1649

>  <Formula> (1,280)
C22H28O2

>  <MolWeight> (1,280)
324.45652

>  <Cat> (1,280)
S4673

>  <Name> (1,280)
Etonogestrel

>  <Synonyms> (1,280)
Implanon, Nexplanon, 3-Oxodesogestrel, 3-keto-Desogestrel

>  <Target> (1,280)
Estrogen/progestogen Receptor

>  <Form> (1,280)
free base

>  <CAS> (1,280)
54048-10-1

>  <URL> (1,280)
http://selleckchem.com/products/etonogestrel.html

$$$$
S4686 Escin.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,281)
1650

>  <Formula> (1,281)
C55H86O24

>  <MolWeight> (1,281)
1131.25694

>  <Cat> (1,281)
S4690

>  <Name> (1,281)
Escin

>  <Synonyms> (1,281)
Aescin

>  <Target> (1,281)
Immunology & Inflammation related

>  <Form> (1,281)
free base

>  <CAS> (1,281)
6805-41-0

>  <URL> (1,281)
http://selleckchem.com/products/escin.html

$$$$
TH-302.cdx
csChFnd80/01132616052D

 21 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,282)
1651

>  <Formula> (1,282)
C9H16Br2N5O4P

>  <MolWeight> (1,282)
449.036201

>  <Cat> (1,282)
S2757

>  <Name> (1,282)
Evofosfamide (TH-302)

>  <Synonyms> (1,282)
Evofosfamide

>  <Target> (1,282)
Others

>  <Form> (1,282)
free base

>  <CAS> (1,282)
918633-87-1

>  <URL> (1,282)
http://selleckchem.com/products/th-302.html

$$$$
S4727 Cinnarizine.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,283)
1652

>  <Formula> (1,283)
C26H28N2

>  <MolWeight> (1,283)
368.51392

>  <Cat> (1,283)
S4727

>  <Name> (1,283)
Cinnarizine

>  <Synonyms> (1,283)
Stugeron, Dimitronal, Stutgin, Cinarizine

>  <Target> (1,283)
Calcium Channel

>  <Form> (1,283)
free base

>  <CAS> (1,283)
298-57-7

>  <URL> (1,283)
http://selleckchem.com/products/cinnarizine.html

$$$$
S4711 Esculetin.cdx
csChFnd80/01132616052D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,284)
1654

>  <Formula> (1,284)
C9H6O4

>  <MolWeight> (1,284)
178.14154

>  <Cat> (1,284)
S4711

>  <Name> (1,284)
Esculetin

>  <Synonyms> (1,284)
Cichorigenin, Aesculetin

>  <Target> (1,284)
Lipoxygenase

>  <Form> (1,284)
free base

>  <CAS> (1,284)
305-01-1

>  <URL> (1,284)
http://selleckchem.com/products/esculetin.html

$$$$
S4719 Kynurenic acid.cdx
csChFnd80/01132616052D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,285)
1655

>  <Formula> (1,285)
C10H7NO3

>  <MolWeight> (1,285)
189.16748

>  <Cat> (1,285)
S4719

>  <Name> (1,285)
Kynurenic acid

>  <Synonyms> (1,285)
Quinurenic acid, Kynurenate

>  <Target> (1,285)
NMDAR

>  <Form> (1,285)
free base

>  <CAS> (1,285)
492-27-3

>  <URL> (1,285)
http://selleckchem.com/products/kynurenic-acid.html

$$$$
S4728 3,3'-Diindolylmethane.cdx
csChFnd80/01132616052D

 19 22  0  0  0  0  0  0  0  0999 V2000
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    4.0483    0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8587    3.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7143    0.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1056    3.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,286)
1656

>  <Formula> (1,286)
C17H14N2

>  <MolWeight> (1,286)
246.30646

>  <Cat> (1,286)
S4728

>  <Name> (1,286)
3,3'-Diindolylmethane

>  <Synonyms> (1,286)
DIM

>  <Target> (1,286)
Androgen Receptor

>  <Form> (1,286)
free base

>  <CAS> (1,286)
1968-05-4

>  <URL> (1,286)
http://selleckchem.com/products/3-3-diindolylmethane.html

$$$$
S4717 Isatin.cdx
csChFnd80/01132616052D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.7604    0.2731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808    1.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    2.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    3.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,287)
1657

>  <Formula> (1,287)
C8H5NO2

>  <MolWeight> (1,287)
147.1308

>  <Cat> (1,287)
S4717

>  <Name> (1,287)
Isatin

>  <Synonyms> (1,287)
2,3-Indolinedione

>  <Target> (1,287)
MAO

>  <Form> (1,287)
free base

>  <CAS> (1,287)
91-56-5

>  <URL> (1,287)
http://selleckchem.com/products/isatin.html

$$$$
S4715 Benzamide.cdx
csChFnd80/01132616052D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.6999    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,288)
1658

>  <Formula> (1,288)
C7H7NO

>  <MolWeight> (1,288)
121.13658

>  <Cat> (1,288)
S4715

>  <Name> (1,288)
Benzamide

>  <Target> (1,288)
PARP

>  <Form> (1,288)
free base

>  <CAS> (1,288)
55-21-0

>  <URL> (1,288)
http://selleckchem.com/products/benzamide.html

$$$$
S4708 Palmitoylethanolamide.cdx
csChFnd80/01132616052D

 21 20  0  0  0  0  0  0  0  0999 V2000
   15.7343    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5056    0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9264    0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2955    0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1552    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0851    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3654    0.0367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1735    2.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9296    0.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5757    0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7102    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4998    0.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0057    0.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0883    0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390    0.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379    0.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,289)
1659

>  <Formula> (1,289)
C18H37NO2

>  <MolWeight> (1,289)
299.49188

>  <Cat> (1,289)
S4708

>  <Name> (1,289)
Palmitoylethanolamide

>  <Synonyms> (1,289)
Palmidrol|N-palmitoylethanolamine

>  <Target> (1,289)
PPAR

>  <Form> (1,289)
free base

>  <CAS> (1,289)
544-31-0

>  <URL> (1,289)
http://selleckchem.com/products/palmitoylethanolamide.html

$$$$
S4718 Acetylcholine iodide.cdx
csChFnd80/01132616052D

 11  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    2.3606    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,290)
1660

>  <Formula> (1,290)
C7H16INO2

>  <MolWeight> (1,290)
273.11191

>  <Cat> (1,290)
S4718

>  <Name> (1,290)
Acetylcholine iodide

>  <Synonyms> (1,290)
Acetylcolina

>  <Target> (1,290)
AChR

>  <Form> (1,290)
iodide salt

>  <CAS> (1,290)
2260-50-6

>  <URL> (1,290)
http://selleckchem.com/products/acetylcholine-iodide.html

$$$$
S4714 (-)-Menthol.cdx
csChFnd80/01132616052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6235    2.1002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6192    3.4946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4011    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    4.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
>  <Mol_ID> (1,291)
1661

>  <Formula> (1,291)
C10H20O

>  <MolWeight> (1,291)
156.2652

>  <Cat> (1,291)
S4714

>  <Name> (1,291)
(-)-Menthol

>  <Synonyms> (1,291)
L-Menthol, Levomenthol, Menthomenthol, Menthacamphor

>  <Target> (1,291)
TRP Channel

>  <Form> (1,291)
free base

>  <CAS> (1,291)
2216-51-5

>  <URL> (1,291)
http://selleckchem.com/products/-menthol.html

$$$$
S4725 Benzenesulfonamide.cdx
csChFnd80/01132616052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,292)
1664

>  <Formula> (1,292)
C6H7NO2S

>  <MolWeight> (1,292)
157.19028

>  <Cat> (1,292)
S4725

>  <Name> (1,292)
Benzenesulfonamide

>  <Synonyms> (1,292)
Benzenesulphonamide, Benzosulfonamide, Phenyl sulfonamide, Benzene sulfonamide

>  <Target> (1,292)
Carbonic Anhydrase

>  <Form> (1,292)
free base

>  <CAS> (1,292)
98-10-2

>  <URL> (1,292)
http://selleckchem.com/products/benzenesulfonamide.html

$$$$
Pantoprazole.cdx
csChFnd80/01132616052D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    3.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8182    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7255    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    2.4207    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.2966    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7966    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7966    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6991    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4942    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8942    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,293)
1665

>  <Formula> (1,293)
C16H15F2N3O4S

>  <MolWeight> (1,293)
383.3698064

>  <Cat> (1,293)
S2105

>  <Name> (1,293)
Pantoprazole

>  <Synonyms> (1,293)
SKFSKF96022, BY-1023

>  <Target> (1,293)
ATPase,Proton Pump

>  <Form> (1,293)
free base

>  <CAS> (1,293)
102625-70-7

>  <URL> (1,293)
http://selleckchem.com/products/pantoprazole-protonix.html

$$$$
S4701 2-Deoxy-D-glucose.cdx
csChFnd80/01132616052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,294)
1666

>  <Formula> (1,294)
C6H12O5

>  <MolWeight> (1,294)
164.15648

>  <Cat> (1,294)
S4701

>  <Name> (1,294)
2-Deoxy-D-glucose (2-DG)

>  <Synonyms> (1,294)
2-deoxyglucose, NSC 15193, 2-Deoxy-D-arabino-hexose, D-Arabino-2-deoxyhexose

>  <Target> (1,294)
Apoptosis related,Carbohydrate Metabolism,HSV

>  <Form> (1,294)
free base

>  <CAS> (1,294)
154-17-6

>  <URL> (1,294)
http://selleckchem.com/products/2-deoxy-d-glucose.html

$$$$
S4723 (-)Epicatechin.cdx
csChFnd80/01132616052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,295)
1668

>  <Formula> (1,295)
C15H14O6

>  <MolWeight> (1,295)
290.26806

>  <Cat> (1,295)
S4723

>  <Name> (1,295)
(-)Epicatechin

>  <Synonyms> (1,295)
L-Epicatechin, (-)-Epicatechol

>  <Target> (1,295)
Antioxidant

>  <Form> (1,295)
free base

>  <CAS> (1,295)
490-46-0

>  <URL> (1,295)
http://selleckchem.com/products/-epicatechin.html

$$$$
PERPHENAZINE (perphenazine).cdx
csChFnd80/01132616052D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,296)
1669

>  <Formula> (1,296)
C21H26ClN3OS

>  <MolWeight> (1,296)
403.96864

>  <Cat> (1,296)
S4731

>  <Name> (1,296)
Perphenazine

>  <Synonyms> (1,296)
Perphenazin, Trilafon, Etaperazine

>  <Target> (1,296)
Dopamine Receptor

>  <Form> (1,296)
free base

>  <CAS> (1,296)
58-39-9

>  <URL> (1,296)
http://selleckchem.com/products/perphenazine.html

$$$$
S4732 MPTP hydrochloride.cdx
csChFnd80/01132616052D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353    0.1664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,297)
1671

>  <Formula> (1,297)
C12H16ClN

>  <MolWeight> (1,297)
209.71514

>  <Cat> (1,297)
S4732

>  <Name> (1,297)
MPTP hydrochloride

>  <Synonyms> (1,297)
N/A

>  <Target> (1,297)
Apoptosis related,Dopamine Receptor

>  <Form> (1,297)
hydrochloride

>  <CAS> (1,297)
23007-85-4

>  <URL> (1,297)
http://selleckchem.com/products/mptp-hydrochloride.html

$$$$
MK4827.cdx
csChFnd80/01132616052D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8695    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    0.1876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9695    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,298)
1672

>  <Formula> (1,298)
C19H20N4O

>  <MolWeight> (1,298)
320.3883

>  <Cat> (1,298)
S2741

>  <Name> (1,298)
Niraparib (MK-4827)

>  <Target> (1,298)
Apoptosis related,PARP

>  <Form> (1,298)
Free Base

>  <CAS> (1,298)
1038915-60-4

>  <URL> (1,298)
http://selleckchem.com/products/mk-4827.html

$$$$
S4735 Salvianolic acid B.cdx
csChFnd80/01132616052D

 52 56  0  0  0  0  0  0  0  0999 V2000
   10.9455    3.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2911    3.9469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9455    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    4.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1128    2.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7306    5.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2825    1.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    5.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5127    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1015    5.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7406    6.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4990    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2082    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5410    6.8893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5096    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5927    1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6010    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9119    7.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5510    7.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2894    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2927    0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3514    8.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9134    9.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1988    7.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    7.7247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6894    2.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7092    8.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3860    9.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,299)
1673

>  <Formula> (1,299)
C36H30O16

>  <MolWeight> (1,299)
718.6138

>  <Cat> (1,299)
S4735

>  <Name> (1,299)
Salvianolic acid B

>  <Synonyms> (1,299)
Sal B, Lithospermate B, Lithospermic acid B

>  <Target> (1,299)
Sirtuin

>  <Form> (1,299)
free base

>  <CAS> (1,299)
121521-90-2

>  <URL> (1,299)
http://selleckchem.com/products/salvianolic-acid-b.html

$$$$
S4736 Trapidil.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,300)
1676

>  <Formula> (1,300)
C10H15N5

>  <MolWeight> (1,300)
205.2596

>  <Cat> (1,300)
S4736

>  <Name> (1,300)
Trapidil

>  <Synonyms> (1,300)
Rocornal, Trapymin, Avantrin, Trapymine

>  <Target> (1,300)
PDGFR

>  <Form> (1,300)
free base

>  <CAS> (1,300)
15421-84-8

>  <URL> (1,300)
http://selleckchem.com/products/trapidil.html

$$$$
S4747 Jervine.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,301)
1677

>  <Formula> (1,301)
C27H39NO3

>  <MolWeight> (1,301)
425.60346

>  <Cat> (1,301)
S4747

>  <Name> (1,301)
Jervine

>  <Synonyms> (1,301)
11-Ketocyclopamine

>  <Target> (1,301)
Hedgehog/Smoothened

>  <Form> (1,301)
free base

>  <CAS> (1,301)
469-59-0

>  <URL> (1,301)
http://selleckchem.com/products/jervine.html

$$$$
S4746 (20S)-Protopanaxadiol.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,302)
1678

>  <Formula> (1,302)
C30H52O3

>  <MolWeight> (1,302)
460.73208

>  <Cat> (1,302)
S4746

>  <Name> (1,302)
(20S)-Protopanaxadiol

>  <Synonyms> (1,302)
20-Epiprotopanaxadiol

>  <Target> (1,302)
P-gp

>  <Form> (1,302)
free base

>  <CAS> (1,302)
30636-90-9

>  <URL> (1,302)
http://selleckchem.com/products/20s-protopanaxadiol.html

$$$$
S4738 Arctiin.cdx
csChFnd80/01132616052D

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   15.1061    2.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7709    4.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1936    1.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5195    4.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5160    2.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030    3.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8258    1.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2222    3.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2195    5.8924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9356    2.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4983    4.8642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6222    3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6196    5.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569    2.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9713    6.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3227    2.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567    3.3226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1202    4.6398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    3.0942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2153    5.7494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3775    4.1851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7887    1.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8377    5.5210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7100    7.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340    6.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916    8.1157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 28 25  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  6  0  0  0
 31 34  1  0  0  0  0
 31 35  1  1  0  0  0
 32 36  1  1  0  0  0
 32 34  1  0  0  0  0
 34 37  1  6  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,303)
1680

>  <Formula> (1,303)
C27H34O11

>  <MolWeight> (1,303)
534.55226

>  <Cat> (1,303)
S4738

>  <Name> (1,303)
Arctiin

>  <Synonyms> (1,303)
Arctigenin-4-Glucoside, NSC 315527

>  <Target> (1,303)
AdipoR

>  <Form> (1,303)
free base

>  <CAS> (1,303)
20362-31-6

>  <URL> (1,303)
http://selleckchem.com/products/arctiin.html

$$$$
S4737 Psoralen.cdx
csChFnd80/01132616052D

 14 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,304)
1681

>  <Formula> (1,304)
C11H6O3

>  <MolWeight> (1,304)
186.16354

>  <Cat> (1,304)
S4737

>  <Name> (1,304)
Psoralen

>  <Synonyms> (1,304)
Psoralene, Ficusin, Furocoumarin

>  <Target> (1,304)
ADC Cytotoxin,DNA/RNA Synthesis

>  <Form> (1,304)
free base

>  <CAS> (1,304)
66-97-7

>  <URL> (1,304)
http://selleckchem.com/products/psoralen.html

$$$$
Genistin.cdx
csChFnd80/01132616052D

 31 34  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  2  0  0  0  0
 11 21  1  0  0  0  0
  1 22  1  1  0  0  0
  3 23  1  1  0  0  0
  2 24  1  6  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 19  1  0  0  0  0
 22 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,305)
1682

>  <Formula> (1,305)
C21H20O10

>  <MolWeight> (1,305)
432.3775

>  <Cat> (1,305)
S2301

>  <Name> (1,305)
Genistin (Genistoside)

>  <Synonyms> (1,305)
Genistoside, Genistine, Genistein 7-glucoside, Genistein glucoside

>  <Target> (1,305)
Estrogen/progestogen Receptor

>  <Form> (1,305)
free base

>  <CAS> (1,305)
529-59-9

>  <URL> (1,305)
http://selleckchem.com/products/Genistin(Genistoside).html

$$$$
S4743 Wogonin.cdx
csChFnd80/01132616052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6326    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    4.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    4.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    2.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572    4.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    6.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    6.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    2.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6957    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  9 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,306)
1684

>  <Formula> (1,306)
C16H12O5

>  <MolWeight> (1,306)
284.26348

>  <Cat> (1,306)
S4743

>  <Name> (1,306)
Wogonin

>  <Synonyms> (1,306)
Vogonin

>  <Target> (1,306)
CDK,Transferase

>  <Form> (1,306)
free base

>  <CAS> (1,306)
632-85-9

>  <URL> (1,306)
http://selleckchem.com/products/wogonin.html

$$$$
S4750 Sulfacetamide sodium salt hydrate.cdx
csChFnd80/01132616052D

 16 15  0  0  0  0  0  0  0  0999 V2000
    5.6000    3.5355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.3231    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    5.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,307)
1685

>  <Formula> (1,307)
C8H11N2NaO4S

>  <MolWeight> (1,307)
254.23871

>  <Cat> (1,307)
S4750

>  <Name> (1,307)
Sulfacetamide sodium salt hydrate

>  <Synonyms> (1,307)
N/A

>  <Target> (1,307)
Antibiotics,Autophagy,Bacterial

>  <Form> (1,307)
sodium salt hyd

>  <CAS> (1,307)
6209-17-2

>  <URL> (1,307)
http://selleckchem.com/products/sulfacetamide-sodium-salt-hydrate.html

$$$$
S4749 Citalopram HBr.cdx
csChFnd80/01132616052D

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.1812    5.1159    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    5.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6118    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    4.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    7.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8653    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    4.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4729    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    5.1159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    4.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    6.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2787    2.1544    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  3  0  0  0  0
M  END
>  <Mol_ID> (1,308)
1686

>  <Formula> (1,308)
C20H22BrFN2O

>  <MolWeight> (1,308)
405.3038832

>  <Cat> (1,308)
S4749

>  <Name> (1,308)
Citalopram HBr

>  <Synonyms> (1,308)
Nitalapram HBr, Prepram HBr, Bonitrile HBr, Lu 10-171 HBr

>  <Target> (1,308)
5-HT Receptor,Serotonin Transporter

>  <Form> (1,308)
hydrobromide

>  <CAS> (1,308)
59729-32-7

>  <URL> (1,308)
http://selleckchem.com/products/citalopram-hbr.html

$$$$
S4748 Ondansetron HCl.cdx
csChFnd80/01132616052D

 25 25  0  0  0  0  0  0  0  0999 V2000
    6.5550    3.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2274    4.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5550    2.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7693    4.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4007    3.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6624    5.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7657    1.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    3.9228    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7693    6.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0088    3.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706    5.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7825    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9736    2.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    4.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438    4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4117    3.9157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5487    2.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6880    4.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9192    2.2180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5051    1.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6192    3.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   12.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7813    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,309)
1687

>  <Formula> (1,309)
C18H24ClN3O3

>  <MolWeight> (1,309)
365.85446

>  <Cat> (1,309)
S4748

>  <Name> (1,309)
Ondansetron Hydrochloride Dihydrate

>  <Synonyms> (1,309)
N/A

>  <Target> (1,309)
5-HT Receptor

>  <Form> (1,309)
hydrochloride

>  <CAS> (1,309)
103639-04-9

>  <URL> (1,309)
http://selleckchem.com/products/ondansetron-hcl.html

$$$$
S4751 Cisapride.cdx
csChFnd80/01132616052D

 33 34  0  0  0  0  0  0  0  0999 V2000
    3.6442    3.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    4.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    1.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    1.3992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0677    3.5029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    5.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    4.2025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0011    4.1958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    3.5019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2794    5.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    2.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4958    6.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    5.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7045    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9210    6.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1336    5.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3449    6.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5568    5.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7685    6.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7685    7.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9847    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9833    8.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2016    6.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1964    7.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4081    8.4075    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9068    3.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12  7  1  1  0  0  0
  9 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  1  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,310)
1689

>  <Formula> (1,310)
C23H31ClFN3O5

>  <MolWeight> (1,310)
483.9607432

>  <Cat> (1,310)
S4751

>  <Name> (1,310)
Cisapride hydrate

>  <Synonyms> (1,310)
Propulsid, Alimix, Propulsin, Enteropride, Kinestase

>  <Target> (1,310)
5-HT Receptor

>  <Form> (1,310)
hydrate

>  <CAS> (1,310)
260779-88-2

>  <URL> (1,310)
https://www.selleckchem.com/products/cisapride-hydrate.html

$$$$
Imidapril hydrochloride.cdx
csChFnd80/01132616052D

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0453    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4660    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8206    4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1900    4.6093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    5.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9532    6.8621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7838    3.9669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7574    3.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2433    8.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2065    9.1603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5701    8.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6307    1.1302    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 10  1  0  0  0  0
 11 20  1  6  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 13  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,311)
1690

>  <Formula> (1,311)
C20H28ClN3O6

>  <MolWeight> (1,311)
441.90582

>  <Cat> (1,311)
S2109

>  <Name> (1,311)
Imidapril HCl

>  <Synonyms> (1,311)
TA-6366

>  <Target> (1,311)
ACE,RAAS

>  <Form> (1,311)
Hydrochloride

>  <CAS> (1,311)
89396-94-1

>  <URL> (1,311)
http://selleckchem.com/products/imidapril-tanatril.html

$$$$
Azatadine dimaleate.cdx
csChFnd80/01132616052D

 38 39  0  0  0  0  0  0  0  0999 V2000
    5.0965    7.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7070    5.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1034    5.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8891    7.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    8.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8822    8.3639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    4.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    4.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    6.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308    7.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276    7.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199    6.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199    5.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    4.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   11.6233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248   11.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4228    9.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    8.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    9.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791   10.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711   12.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0021    2.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3021    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9021    4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2021    2.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4021    2.8166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3021    1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9021    1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8021    2.8166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  2  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 11 19  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,312)
1692

>  <Formula> (1,312)
C28H30N2O8

>  <MolWeight> (1,312)
522.5464

>  <Cat> (1,312)
S3186

>  <Name> (1,312)
Azatadine dimaleate

>  <Synonyms> (1,312)
SCH10649,Azatadine Maleate

>  <Target> (1,312)
Histamine Receptor

>  <Form> (1,312)
Dimaleate

>  <CAS> (1,312)
3978-86-7

>  <URL> (1,312)
http://selleckchem.com/products/azatadine-dimaleate.html

$$$$
S1499 Cefaclor.cdx
csChFnd80/01132616052D

 26 27  0  0  0  0  0  0  0  0999 V2000
    8.7728    4.9875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7728    3.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9853    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1977    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1977    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9853    5.6875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3728    4.9875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3728    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4059    2.8899    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.9853    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1935    0.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7770    0.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    2.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7728    6.3875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    5.9740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0387    5.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776    4.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    6.5994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7046    6.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    7.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    6.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    4.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133    7.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  2  0  0  0  0
  1 14  1  6  0  0  0
  7 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 18 25  1  1  0  0  0
M  END
>  <Mol_ID> (1,313)
1693

>  <Formula> (1,313)
C15H16ClN3O5S

>  <MolWeight> (1,313)
385.82264

>  <Cat> (1,313)
S1499

>  <Name> (1,313)
Cefaclor

>  <Synonyms> (1,313)
Cefachlor, Cefaclorum

>  <Target> (1,313)
Antibiotics

>  <Form> (1,313)
monohydrate

>  <CAS> (1,313)
70356-03-5

>  <URL> (1,313)
http://selleckchem.com/products/Cefaclor-(Ceclor).html

$$$$
S4753  Ganoderic acid A.cdx
csChFnd80/01132616052D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.2939    3.5537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0590    2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939    4.9232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6361    3.0990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8882    3.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    1.4253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6282    5.3390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1020    5.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4413    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    2.8132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8882    4.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0592    6.6709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6697    1.4162    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4310    3.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0693    7.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    2.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930    1.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    4.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4315    2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4204    6.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3847    5.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7458    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9878    4.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    5.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0591    1.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710    0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7098    5.2966    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3130    3.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0705    5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4672    6.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0344    4.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 17 21  1  1  0  0  0
 17 22  1  6  0  0  0
 10 23  1  1  0  0  0
  1 24  1  6  0  0  0
  3 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 11 30  2  0  0  0  0
  4 31  1  6  0  0  0
  6 32  1  1  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,314)
1694

>  <Formula> (1,314)
C30H44O7

>  <MolWeight> (1,314)
516.66616

>  <Cat> (1,314)
S4753

>  <Name> (1,314)
Ganoderic acid A

>  <Synonyms> (1,314)
N/A

>  <Target> (1,314)
Immunology & Inflammation related

>  <Form> (1,314)
free base

>  <CAS> (1,314)
81907-62-2

>  <URL> (1,314)
http://selleckchem.com/products/ganoderic-acid-a.html

$$$$
Stavudine.cdx
csChFnd80/01132616052D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.1480    3.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672    4.1918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0251    5.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    5.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0939    4.6458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4840    4.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3134    5.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    3.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    3.5119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    5.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  2  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,315)
1695

>  <Formula> (1,315)
C10H12N2O4

>  <MolWeight> (1,315)
224.21328

>  <Cat> (1,315)
S1398

>  <Name> (1,315)
Stavudine (d4T)

>  <Synonyms> (1,315)
BMY-27857, Sanilvudine, NSC 163661,d4T

>  <Target> (1,315)
Reverse Transcriptase

>  <Form> (1,315)
free base

>  <CAS> (1,315)
3056-17-5

>  <URL> (1,315)
http://selleckchem.com/products/Stavudine.html

$$$$
NS-187.cdx
csChFnd80/01132616052D

 42 46  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5240    6.2854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.9830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0910    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4604    1.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1604    3.0217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2236    4.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5479    3.1676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4179    2.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0865    4.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,316)
1696

>  <Formula> (1,316)
C30H31F3N8O

>  <MolWeight> (1,316)
576.6153496

>  <Cat> (1,316)
S1369

>  <Name> (1,316)
Bafetinib (INNO-406)

>  <Synonyms> (1,316)
NS-187

>  <Target> (1,316)
Bcr-Abl

>  <Form> (1,316)
free base

>  <CAS> (1,316)
859212-16-1

>  <URL> (1,316)
http://selleckchem.com/products/Bafetinib.html

$$$$
S3608 Demethylzeylasteral.cdx
csChFnd80/01132616052D

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 14 10  1  0  0  0  0
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M  END
>  <Mol_ID> (1,317)
1697

>  <Formula> (1,317)
C29H36O6

>  <MolWeight> (1,317)
480.59254

>  <Cat> (1,317)
S3608

>  <Name> (1,317)
Demethylzeylasteral (T-96)

>  <Synonyms> (1,317)
N/A

>  <Target> (1,317)
Immunology & Inflammation related

>  <Form> (1,317)
free base

>  <CAS> (1,317)
107316-88-1

>  <URL> (1,317)
http://selleckchem.com/products/demethylzeylasteral-t-96.html

$$$$
S3609 Berbamine (dihydrochloride).cdx
csChFnd80/01132616052D

 47 51  0  0  0  0  0  0  0  0999 V2000
    9.7222   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.6373    9.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8415    8.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6294   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4699    8.7814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0311    9.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8481    6.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8583   11.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4266   11.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4958    7.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2783    9.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0807   10.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2042    8.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0655    8.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3278   11.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0306    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2108    6.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5061    5.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0244    7.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2557    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4084    5.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3767    4.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9083    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4464    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3419    2.0782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0892    4.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6888    3.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3637    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5598    1.3986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2490    1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9804    4.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.6313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
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 29 32  1  1  0  0  0
 29 33  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 36  1  0  0  0  0
 34 39  2  0  0  0  0
 34 40  1  0  0  0  0
 37 41  2  0  0  0  0
 37 42  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 14 43  1  0  0  0  0
 19 44  1  0  0  0  0
 26 45  1  0  0  0  0
 45 34  1  0  0  0  0
 21 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (1,318)
1698

>  <Formula> (1,318)
C37H42Cl2N2O6

>  <MolWeight> (1,318)
681.64518

>  <Cat> (1,318)
S3609

>  <Name> (1,318)
Berbamine dihydrochloride

>  <Synonyms> (1,318)
BA, BBM

>  <Target> (1,318)
Bcr-Abl,CaMK,NF-¦ÊB

>  <Form> (1,318)
dihydrochloride

>  <CAS> (1,318)
6078-17-7

>  <URL> (1,318)
http://selleckchem.com/products/berbamine-dihydrochloride.html

$$$$
S3612 Rosmarinic acid.cdx
csChFnd80/01132616052D

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.9118    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1346    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.1905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3366    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501    2.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5549    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    6.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  5  2  1  1  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,319)
1699

>  <Formula> (1,319)
C18H16O8

>  <MolWeight> (1,319)
360.31484

>  <Cat> (1,319)
S3612

>  <Name> (1,319)
Rosmarinic acid

>  <Synonyms> (1,319)
Rosemary acid

>  <Target> (1,319)
Complement System,I¦ÊB/IKK

>  <Form> (1,319)
free base

>  <CAS> (1,319)
20283-92-5

>  <URL> (1,319)
http://selleckchem.com/products/rosmarinic-acid.html

$$$$
S3606 Fangchinoline.cdx
csChFnd80/01132616052D

 45 51  0  0  0  0  0  0  0  0999 V2000
    2.4346    8.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614    8.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    6.7576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2048    8.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554    8.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626   10.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7207    6.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3261    8.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7551    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0852    7.9086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.4389    2.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0330   10.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3874    6.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3443    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4102    3.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2414   10.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    5.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5568    7.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789    4.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7403    3.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0646    5.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    4.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
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  4 10  1  0  0  0  0
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  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
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  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
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 12 19  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 28  1  0  0  0  0
 24 30  1  0  0  0  0
 26 31  2  0  0  0  0
 26 32  1  0  0  0  0
 27 31  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  1  0  0  0
 29 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 38  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  2  0  0  0  0
 37 43  1  0  0  0  0
 39 44  2  0  0  0  0
 39 45  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  2  0  0  0  0
M  END
>  <Mol_ID> (1,320)
1701

>  <Formula> (1,320)
C37H40N2O6

>  <MolWeight> (1,320)
608.7233

>  <Cat> (1,320)
S3606

>  <Name> (1,320)
Fangchinoline

>  <Synonyms> (1,320)
N/A

>  <Target> (1,320)
Reverse Transcriptase

>  <Form> (1,320)
free base

>  <CAS> (1,320)
33889-68-8

>  <URL> (1,320)
http://selleckchem.com/products/r-s-fangchinoline.html

$$$$
S3692 N-Ethylmaleimide.cdx
csChFnd80/01132616052D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4560    2.0987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325    2.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    2.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    4.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    4.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    2.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,321)
1703

>  <Formula> (1,321)
C6H7NO2

>  <MolWeight> (1,321)
125.12528

>  <Cat> (1,321)
S3692

>  <Name> (1,321)
N-Ethylmaleimide (NEM)

>  <Synonyms> (1,321)
N/A

>  <Target> (1,321)
Cysteine Protease,DUB

>  <Form> (1,321)
free base

>  <CAS> (1,321)
128-53-0

>  <URL> (1,321)
http://selleckchem.com/products/n-ethylmaleimide-nem.html

$$$$
S3696 PTP Inhibitor I.cdx
csChFnd80/01132616052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6288    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    2.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    4.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2468    2.8061    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,322)
1704

>  <Formula> (1,322)
C8H7BrO2

>  <MolWeight> (1,322)
215.04398

>  <Cat> (1,322)
S3696

>  <Name> (1,322)
PTP Inhibitor I

>  <Synonyms> (1,322)
¦Á-Bromo-4-hydroxyacetophenone, 2-Bromo-4'-hydroxyacetophenone, 4-Hydroxyphenacyl bromide, SHP-1 Inhibitor II

>  <Target> (1,322)
phosphatase

>  <Form> (1,322)
free base

>  <CAS> (1,322)
2491-38-5

>  <URL> (1,322)
http://selleckchem.com/products/ptp-inhibitor-i.html

$$$$
S3697 Mafenide hydrochloride.cdx
csChFnd80/01132616052D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8376    3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192    3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440    3.9451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128    3.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504    4.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336    5.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7543    2.7387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    1.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4226    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,323)
1705

>  <Formula> (1,323)
C7H11ClN2O2S

>  <MolWeight> (1,323)
222.69244

>  <Cat> (1,323)
S3697

>  <Name> (1,323)
Mafenide hydrochloride

>  <Synonyms> (1,323)
4-Aminomethylbenzenesulfonamide hydrochloride

>  <Target> (1,323)
Carbonic Anhydrase

>  <Form> (1,323)
hydrochloride

>  <CAS> (1,323)
138-37-4

>  <URL> (1,323)
http://selleckchem.com/products/mafenide-hydrochloride.html

$$$$
S3698 Nortriptyline (hydrochloride).cdx
csChFnd80/01132616052D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.8680    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638    4.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    4.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5262    6.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538    3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826    6.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817    3.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    2.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948    7.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785    6.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5061    4.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958    7.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612    6.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603    4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8684    5.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2557    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4643    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1411    2.0332    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
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 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,324)
1706

>  <Formula> (1,324)
C19H22ClN

>  <MolWeight> (1,324)
299.83768

>  <Cat> (1,324)
S3698

>  <Name> (1,324)
Nortriptyline hydrochloride

>  <Synonyms> (1,324)
Desitriptyline HCl, ELF-101 hydrochloride, EN-7048 hydrochloride, Desmethylamitriptyline hydrochloride

>  <Target> (1,324)
Autophagy

>  <Form> (1,324)
hydrochloride

>  <CAS> (1,324)
894-71-3

>  <URL> (1,324)
http://selleckchem.com/products/nortriptyline-hydrochloride.html

$$$$
S3701 Benactyzine hydrochloride.cdx
csChFnd80/01132616052D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.6286    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    4.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768    4.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4903    4.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7022    4.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7022    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9149    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9148    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1272    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5163    1.5549    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4162    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,325)
1708

>  <Formula> (1,325)
C20H26ClNO3

>  <MolWeight> (1,325)
363.87834

>  <Cat> (1,325)
S3701

>  <Name> (1,325)
Benactyzine hydrochloride

>  <Synonyms> (1,325)
N/A

>  <Target> (1,325)
AChR

>  <Form> (1,325)
hydrochloride

>  <CAS> (1,325)
57-37-4

>  <URL> (1,325)
http://selleckchem.com/products/benactyzine-hydrochloride.html

$$$$
S3687 Urea.cdx
csChFnd80/01132616052D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
M  END
>  <Mol_ID> (1,326)
1709

>  <Formula> (1,326)
CH4N2O

>  <MolWeight> (1,326)
60.05526

>  <Cat> (1,326)
S3687

>  <Name> (1,326)
Urea

>  <Synonyms> (1,326)
Carbonyldiamide, Ureophil

>  <Target> (1,326)
Others

>  <Form> (1,326)
free base

>  <CAS> (1,326)
57-13-6

>  <URL> (1,326)
http://selleckchem.com/products/urea.html

$$$$
S3699 2,3-Butanedione-2-monoxime.cdx
csChFnd80/01132616052D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    3.5111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177    4.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,327)
1710

>  <Formula> (1,327)
C4H7NO2

>  <MolWeight> (1,327)
101.10388

>  <Cat> (1,327)
S3699

>  <Name> (1,327)
2,3-Butanedione-2-monoxime

>  <Synonyms> (1,327)
Diacetyl monoxime, Diacetylmonoxime

>  <Target> (1,327)
MLCK

>  <Form> (1,327)
free base

>  <CAS> (1,327)
57-71-6

>  <URL> (1,327)
http://selleckchem.com/products/2-3-butanedione-2-monoxime.html

$$$$
S3616 Asiaticoside.cdx
csChFnd80/01132616052D

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   11.8879   13.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1895   13.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6611   16.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,328)
1712

>  <Formula> (1,328)
C48H78O19

>  <MolWeight> (1,328)
959.12152

>  <Cat> (1,328)
S3616

>  <Name> (1,328)
Asiaticoside

>  <Synonyms> (1,328)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (1,328)
ROS

>  <Form> (1,328)
free base

>  <CAS> (1,328)
16830-15-2

>  <URL> (1,328)
http://selleckchem.com/products/asiaticoside.html

$$$$
S3633 Pyrrolidinedithiocarbamate (ammonium).cdx
csChFnd80/01132616052D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.1810    2.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012    2.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.0618    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0256    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488    4.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9606    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,329)
1714

>  <Formula> (1,329)
C5H12N2S2

>  <MolWeight> (1,329)
164.29218

>  <Cat> (1,329)
S3633

>  <Name> (1,329)
Pyrrolidinedithiocarbamate ammonium

>  <Synonyms> (1,329)
APDC, PDTC, Pyrrolidine dithiocarbamic acid ammonium salt

>  <Target> (1,329)
NF-¦ÊB

>  <Form> (1,329)
ammonium salt

>  <CAS> (1,329)
5108-96-3

>  <URL> (1,329)
http://selleckchem.com/products/pyrrolidinedithiocarbamate-ammoniumammonium.html

$$$$
S3622 Diammonium Glycyrrhizinate.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,330)
1715

>  <Formula> (1,330)
C42H68N2O16

>  <MolWeight> (1,330)
856.99312

>  <Cat> (1,330)
S3622

>  <Name> (1,330)
Diammonium Glycyrrhizinate

>  <Synonyms> (1,330)
N/A

>  <Target> (1,330)
Immunology & Inflammation related

>  <Form> (1,330)
ammonium salt

>  <CAS> (1,330)
79165-06-3

>  <URL> (1,330)
http://selleckchem.com/products/diammonium-glycyrrhizinate.html

$$$$
S3611 (+)-Fangchinoline.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,331)
1716

>  <Formula> (1,331)
C37H40N2O6

>  <MolWeight> (1,331)
608.7233

>  <Cat> (1,331)
S3611

>  <Name> (1,331)
(+)-Fangchinoline

>  <Synonyms> (1,331)
(+)-Limacine, Tetrandrine B, Hanfangichin B

>  <Target> (1,331)
Others

>  <Form> (1,331)
free base

>  <CAS> (1,331)
436-77-1

>  <URL> (1,331)
http://selleckchem.com/products/s-s-fangchinoline.html

$$$$
S3613 Scoparone.cdx
csChFnd80/01132616052D

 15 16  0  0  0  0  0  0  0  0999 V2000
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    3.6474    2.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4298    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,332)
1717

>  <Formula> (1,332)
C11H10O4

>  <MolWeight> (1,332)
206.1947

>  <Cat> (1,332)
S3613

>  <Name> (1,332)
Scoparone

>  <Synonyms> (1,332)
6,7-dimethoxycoumarin, Aesculetin dimethyl ether, 6,7-Dimethylesculetin, Escoparone

>  <Target> (1,332)
Others

>  <Form> (1,332)
free base

>  <CAS> (1,332)
120-08-1

>  <URL> (1,332)
http://selleckchem.com/products/scoparone.html

$$$$
S3615 Dehydrocostus Lactone.cdx
csChFnd80/01132616052D

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    2.3103    4.6475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,333)
1718

>  <Formula> (1,333)
C15H18O2

>  <MolWeight> (1,333)
230.30222

>  <Cat> (1,333)
S3615

>  <Name> (1,333)
Dehydrocostus Lactone

>  <Synonyms> (1,333)
N/A

>  <Target> (1,333)
I¦ÊB/IKK

>  <Form> (1,333)
free base

>  <CAS> (1,333)
477-43-0

>  <URL> (1,333)
http://selleckchem.com/products/dehydrocostus-lactone.html

$$$$
S3629 Syringic acid.cdx
csChFnd80/01132616052D

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    3.6332    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    3.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2698    2.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    1.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    6.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,334)
1719

>  <Formula> (1,334)
C9H10O5

>  <MolWeight> (1,334)
198.1727

>  <Cat> (1,334)
S3629

>  <Name> (1,334)
Syringic acid

>  <Synonyms> (1,334)
3,5-dimethyl ether Gallic Acid, 3,5-dimethoxy-4-hydroxy Benzoic Acid, NSC 2129, SYRA

>  <Target> (1,334)
Antioxidant

>  <Form> (1,334)
free base

>  <CAS> (1,334)
530-57-4

>  <URL> (1,334)
http://selleckchem.com/products/syringic-acid.html

$$$$
S3630 Methyl Vanillate.cdx
csChFnd80/01132616052D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6085    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    4.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    4.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326    4.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    6.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    0.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,335)
1720

>  <Formula> (1,335)
C9H10O4

>  <MolWeight> (1,335)
182.1733

>  <Cat> (1,335)
S3630

>  <Name> (1,335)
Methyl Vanillate

>  <Synonyms> (1,335)
N/A

>  <Target> (1,335)
Wnt/beta-catenin

>  <Form> (1,335)
free base

>  <CAS> (1,335)
3943-74-6

>  <URL> (1,335)
http://selleckchem.com/products/methyl-vanillate.html

$$$$
S3610 Cordycepin.cdx
csChFnd80/01132616052D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.8869    5.3861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    5.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    4.0535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0612    6.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    7.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293    5.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    3.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832    2.9247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8813    7.6513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    7.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6450    5.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    2.2177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4631    1.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6832    2.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6360    7.2231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    9.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,336)
1721

>  <Formula> (1,336)
C10H13N5O3

>  <MolWeight> (1,336)
251.24192

>  <Cat> (1,336)
S3610

>  <Name> (1,336)
Cordycepin

>  <Synonyms> (1,336)
3'-Deoxyadenosine

>  <Target> (1,336)
MMP

>  <Form> (1,336)
free base

>  <CAS> (1,336)
73-03-0

>  <URL> (1,336)
http://selleckchem.com/products/cordycepin.html

$$$$
S3621 Pazufloxacin (mesylate).cdx
csChFnd80/01132616052D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8378    2.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    3.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0364    4.8392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8312    5.5201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    4.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    3.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042    5.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928    4.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    3.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    2.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742    6.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    7.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279    6.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    9.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    9.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6779    9.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652    7.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    5.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6883    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    1.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829    1.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    1.0873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3883    2.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3883    3.8263    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9874    3.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7891    3.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3883    5.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
  5  7  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  4 13  1  0  0  0  0
  7 11  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 14  1  0  0  0  0
 11 17  2  0  0  0  0
  3 18  1  1  0  0  0
  9 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 10 20  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,337)
1722

>  <Formula> (1,337)
C17H19FN2O7S

>  <MolWeight> (1,337)
414.4053632

>  <Cat> (1,337)
S3621

>  <Name> (1,337)
Pazufloxacin mesylate

>  <Synonyms> (1,337)
T-3762, Pazucross

>  <Target> (1,337)
Bacterial

>  <Form> (1,337)
methanesulfonate

>  <CAS> (1,337)
163680-77-1

>  <URL> (1,337)
http://selleckchem.com/products/pazufloxacin-mesylate.html

$$$$
S3625 Tyramine.cdx
csChFnd80/01132616052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6425    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    2.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    2.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    0.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    2.7937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,338)
1724

>  <Formula> (1,338)
C8H11NO

>  <MolWeight> (1,338)
137.17904

>  <Cat> (1,338)
S3625

>  <Name> (1,338)
Tyramine

>  <Synonyms> (1,338)
4-hydroxyphenethylamine, para-tyramine, mydrial, uteramin

>  <Target> (1,338)
TAAR

>  <Form> (1,338)
free base

>  <CAS> (1,338)
51-67-2

>  <URL> (1,338)
http://selleckchem.com/products/tyramine.html

$$$$
S3626 Sesamol.cdx
csChFnd80/01132616052D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.6251    0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535    0.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693    2.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,339)
1725

>  <Formula> (1,339)
C7H6O3

>  <MolWeight> (1,339)
138.12074

>  <Cat> (1,339)
S3626

>  <Name> (1,339)
Sesamol

>  <Synonyms> (1,339)
1,3-Benzodioxol-5-ol, 3,4-Methylenedioxyphenol

>  <Target> (1,339)
Antioxidant

>  <Form> (1,339)
free base

>  <CAS> (1,339)
533-31-3

>  <URL> (1,339)
http://selleckchem.com/products/sesamol.html

$$$$
S3627 Tryptamine.cdx
csChFnd80/01132616052D

 12 13  0  0  0  0  0  0  0  0999 V2000
    5.9680    5.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    3.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    2.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    1.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    0.2845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 12  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,340)
1726

>  <Formula> (1,340)
C10H12N2

>  <MolWeight> (1,340)
160.21568

>  <Cat> (1,340)
S3627

>  <Name> (1,340)
Tryptamine

>  <Synonyms> (1,340)
N/A

>  <Target> (1,340)
TAAR

>  <Form> (1,340)
free base

>  <CAS> (1,340)
61-54-1

>  <URL> (1,340)
http://selleckchem.com/products/tryptamine.html

$$$$
S3684 Methacholine chloride.cdx
csChFnd80/01132616052D

 12 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3725    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    3.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    3.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,341)
1727

>  <Formula> (1,341)
C8H18ClNO2

>  <MolWeight> (1,341)
195.68702

>  <Cat> (1,341)
S3684

>  <Name> (1,341)
Methacholine chloride

>  <Synonyms> (1,341)
Mecholyl chloride, Acetyl-¦Â-methylcholine chloride

>  <Target> (1,341)
AChR

>  <Form> (1,341)
chloride

>  <CAS> (1,341)
62-51-1

>  <URL> (1,341)
http://selleckchem.com/products/methacholine-chloride.html

$$$$
S3702 Dihydrothymine.cdx
csChFnd80/01132616052D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2234    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    2.1061    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4111    0.0184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    2.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    2.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    0.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    2.0945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,342)
1728

>  <Formula> (1,342)
C5H8N2O2

>  <MolWeight> (1,342)
128.12922

>  <Cat> (1,342)
S3702

>  <Name> (1,342)
Dihydrothymine

>  <Synonyms> (1,342)
N/A

>  <Target> (1,342)
Nucleoside Analog/Antimetabolite

>  <Form> (1,342)
free base

>  <CAS> (1,342)
696-04-8

>  <URL> (1,342)
http://selleckchem.com/products/dihydrothymine.html

$$$$
S3732 Avibactam sodium.cdx
csChFnd80/01132616052D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.6123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.3123    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.8498    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120    5.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    1.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4044    2.5401    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    3.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3944    1.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3944    3.5301    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9612    3.5679    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.5498    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  7  6  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 10  1  0  0  0  0
  3 18  1  1  0  0  0
  2 19  1  0  0  0  0
 19  3  1  0  0  0  0
M  END
>  <Mol_ID> (1,343)
1730

>  <Formula> (1,343)
C7H10N3NaO6S

>  <MolWeight> (1,343)
287.22557

>  <Cat> (1,343)
S3732

>  <Name> (1,343)
Avibactam sodium

>  <Synonyms> (1,343)
AVE-1330A, NXL104

>  <Target> (1,343)
¦Â-lactamase

>  <Form> (1,343)
sodium salt

>  <CAS> (1,343)
1192491-61-4

>  <URL> (1,343)
http://selleckchem.com/products/avibactam-sodium.html

$$$$
S3675 Umbelliferone.cdx
csChFnd80/01132616052D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6420    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8470    2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,344)
1732

>  <Formula> (1,344)
C9H6O3

>  <MolWeight> (1,344)
162.14214

>  <Cat> (1,344)
S3675

>  <Name> (1,344)
Umbelliferone

>  <Synonyms> (1,344)
7-hydroxycoumarin, hydrangine, skimmetine, beta-umbelliferone

>  <Target> (1,344)
Immunology & Inflammation related

>  <Form> (1,344)
free base

>  <CAS> (1,344)
93-35-6

>  <URL> (1,344)
http://selleckchem.com/products/umbelliferone.html

$$$$
S3676 Carbendazim.cdx
csChFnd80/01132616052D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4531    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960    0.3077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532    2.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5972    1.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970    1.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6817    2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0799    2.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9643    3.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7634    3.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,345)
1733

>  <Formula> (1,345)
C9H9N3O2

>  <MolWeight> (1,345)
191.18666

>  <Cat> (1,345)
S3676

>  <Name> (1,345)
Carbendazim

>  <Synonyms> (1,345)
Mercarzole, Carbendazole

>  <Target> (1,345)
Fungal

>  <Form> (1,345)
free base

>  <CAS> (1,345)
10605-21-7

>  <URL> (1,345)
http://selleckchem.com/products/carbendazim.html

$$$$
S3677 Cinnamic acid.cdx
csChFnd80/01132616052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4223    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2709    2.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    4.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,346)
1734

>  <Formula> (1,346)
C9H8O2

>  <MolWeight> (1,346)
148.15862

>  <Cat> (1,346)
S3677

>  <Name> (1,346)
Cinnamic acid

>  <Synonyms> (1,346)
trans-Cinnamic acid, Phenylacrylic acid, Cinnamylic acid, 3-Phenylacrylic acid|(E)-Cinnamic acid, Benzenepropenoic acid, Isocinnamic acid

>  <Target> (1,346)
Others

>  <Form> (1,346)
free base

>  <CAS> (1,346)
140-10-3

>  <URL> (1,346)
http://selleckchem.com/products/cinnamic-acid.html

$$$$
S3661 2-Methoxy-1,4-naphthoquinone.cdx
csChFnd80/01132616052D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,347)
1735

>  <Formula> (1,347)
C11H8O3

>  <MolWeight> (1,347)
188.17942

>  <Cat> (1,347)
S3661

>  <Name> (1,347)
2-Methoxy-1,4-naphthoquinone

>  <Synonyms> (1,347)
N/A

>  <Target> (1,347)
PKC

>  <Form> (1,347)
free base

>  <CAS> (1,347)
2348-82-5

>  <URL> (1,347)
http://selleckchem.com/products/2-methoxy-1-4-naphthoquinone.html

$$$$
S3668 Thymopentin.cdx
csChFnd80/01132616052D

 48 48  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6114   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
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 30 32  1  0  0  0  0
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 33 35  2  0  0  0  0
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 36 37  1  0  0  0  0
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 39 40  2  0  0  0  0
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 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
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 45 47  2  0  0  0  0
 21 48  1  0  0  0  0
M  END
>  <Mol_ID> (1,348)
1737

>  <Formula> (1,348)
C30H49N9O9

>  <MolWeight> (1,348)
679.76496

>  <Cat> (1,348)
S3668

>  <Name> (1,348)
Thymopentin

>  <Synonyms> (1,348)
TP5

>  <Target> (1,348)
Immunology & Inflammation related

>  <Form> (1,348)
free base

>  <CAS> (1,348)
69558-55-0

>  <URL> (1,348)
http://selleckchem.com/products/thymopentin.html

$$$$
S3672 Cefonicid (sodium).cdx
csChFnd80/01132616052D

 38 39  0  0  0  0  0  0  0  0999 V2000
   15.9036   10.1746    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.2786    7.2579    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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   10.0022    5.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2195    4.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2241    2.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0054    2.2529    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7811    2.9545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3877    2.9501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3832    4.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9977    6.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2144    7.1716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7896    7.1563    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.4231    5.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6463    4.3684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9955    6.4602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0679    5.5455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9521    7.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2388    8.7640    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9892    3.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    1.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159    0.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  6  7  1  0  0  0  0
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  3  8  1  0  0  0  0
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  4 11  1  0  0  0  0
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 15 20  1  0  0  0  0
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  5 14  1  0  0  0  0
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 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 31 32  1  0  0  0  0
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 30 37  1  6  0  0  0
 27 28  1  0  0  0  0
  9 27  1  6  0  0  0
  8 38  1  1  0  0  0
M  END
>  <Mol_ID> (1,349)
1738

>  <Formula> (1,349)
C18H16N6Na2O8S3

>  <MolWeight> (1,349)
586.52958

>  <Cat> (1,349)
S3672

>  <Name> (1,349)
Cefonicid sodium

>  <Synonyms> (1,349)
Monocid sodium

>  <Target> (1,349)
Antibiotics,Bacterial

>  <Form> (1,349)
disodium salt

>  <CAS> (1,349)
61270-78-8

>  <URL> (1,349)
http://selleckchem.com/products/cefonicid-sodium.html

$$$$
S3665 Trolox.cdx
csChFnd80/01132616052D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6386    3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    1.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    3.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    2.1069    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2164    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4444    2.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5475    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3464    1.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9208    3.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
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 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,350)
1740

>  <Formula> (1,350)
C14H18O4

>  <MolWeight> (1,350)
250.29032

>  <Cat> (1,350)
S3665

>  <Name> (1,350)
Trolox

>  <Synonyms> (1,350)
N/A

>  <Target> (1,350)
Vitamin

>  <Form> (1,350)
free base

>  <CAS> (1,350)
53188-07-1

>  <URL> (1,350)
http://selleckchem.com/products/trolox.html

$$$$
S3120 Doxepin hydrochloride.cdx
csChFnd80/01132616052D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    5.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663    5.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6834    6.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588    7.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171    7.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060    6.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044    7.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211    8.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2211    8.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2413    5.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5751    5.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8736    7.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8382    7.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470    1.3959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
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 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,351)
1741

>  <Formula> (1,351)
C19H22ClNO

>  <MolWeight> (1,351)
315.83708

>  <Cat> (1,351)
S3120

>  <Name> (1,351)
Doxepin HCl

>  <Synonyms> (1,351)
N/A

>  <Target> (1,351)
Histamine Receptor

>  <Form> (1,351)
hydrochloride

>  <CAS> (1,351)
1229-29-4

>  <URL> (1,351)
http://selleckchem.com/products/doxepin-hydrochloride-sinequan.html

$$$$
S3690 Pargyline (hydrochloride).cdx
csChFnd80/01132616052D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4200    3.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    3.4777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585    4.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2708    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (1,352)
1743

>  <Formula> (1,352)
C11H14ClN

>  <MolWeight> (1,352)
195.68856

>  <Cat> (1,352)
S3690

>  <Name> (1,352)
Pargyline hydrochloride

>  <Synonyms> (1,352)
Pargylamine hydrochloride

>  <Target> (1,352)
MAO

>  <Form> (1,352)
hydrochloride

>  <CAS> (1,352)
306-07-0

>  <URL> (1,352)
http://selleckchem.com/products/pargyline-hydrochloride.html

$$$$
S3671 Quinestrol.cdx
csChFnd80/01132616052D

 30 34  0  0  0  0  0  0  0  0999 V2000
   10.7224    2.7694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7224    4.1486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5014    2.0743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1527    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9375    4.8383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5014    4.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7224    5.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2861    2.7694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5014    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,353)
1747

>  <Formula> (1,353)
C25H32O2

>  <MolWeight> (1,353)
364.52038

>  <Cat> (1,353)
S3671

>  <Name> (1,353)
Quinestrol

>  <Synonyms> (1,353)
Ethinylestradiol 3-cyclopentyl ether, EE2CPE, W-3566

>  <Target> (1,353)
Estrogen/progestogen Receptor

>  <Form> (1,353)
free base

>  <CAS> (1,353)
152-43-2

>  <URL> (1,353)
http://selleckchem.com/products/quinestrol.html

$$$$
S3725 ELR-510444.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,354)
1751

>  <Formula> (1,354)
C19H16N2O2S2

>  <MolWeight> (1,354)
368.47254

>  <Cat> (1,354)
S3725

>  <Name> (1,354)
ELR-510444

>  <Synonyms> (1,354)
N/A

>  <Target> (1,354)
Microtubule Associated

>  <Form> (1,354)
free base

>  <CAS> (1,354)
1233948-35-0

>  <URL> (1,354)
http://selleckchem.com/products/elr-510444.html

$$$$
S3731 Tipiracil hydrochloride.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,355)
1752

>  <Formula> (1,355)
C9H12Cl2N4O2

>  <MolWeight> (1,355)
279.12318

>  <Cat> (1,355)
S3731

>  <Name> (1,355)
Tipiracil hydrochloride

>  <Synonyms> (1,355)
MA-1 hydrochloride

>  <Target> (1,355)
Phosphorylase,Thymidylate Synthase

>  <Form> (1,355)
hydrochloride

>  <CAS> (1,355)
183204-72-0

>  <URL> (1,355)
http://selleckchem.com/products/tipiracil-hydrochloride.html

$$$$
S3641 Osalmid.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,356)
1757

>  <Formula> (1,356)
C13H11NO3

>  <MolWeight> (1,356)
229.23134

>  <Cat> (1,356)
S3641

>  <Name> (1,356)
Osalmid

>  <Synonyms> (1,356)
N/A

>  <Target> (1,356)
DNA/RNA Synthesis,RNR

>  <Form> (1,356)
free base

>  <CAS> (1,356)
526-18-1

>  <URL> (1,356)
http://selleckchem.com/products/osalmid.html

$$$$
S3647 Mafenide (Acetate).cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,357)
1759

>  <Formula> (1,357)
C9H14N2O4S

>  <MolWeight> (1,357)
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>  <Cat> (1,357)
S3647

>  <Name> (1,357)
Mafenide Acetate

>  <Synonyms> (1,357)
N/A

>  <Target> (1,357)
Carbonic Anhydrase

>  <Form> (1,357)
acetate

>  <CAS> (1,357)
13009-99-9

>  <URL> (1,357)
http://selleckchem.com/products/mafenide-acetate.html

$$$$
S3648 Amlexanox.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,358)
1760

>  <Formula> (1,358)
C16H14N2O4

>  <MolWeight> (1,358)
298.29336

>  <Cat> (1,358)
S3648

>  <Name> (1,358)
Amlexanox (AA-673)

>  <Synonyms> (1,358)
CHX-3673, Amoxanox

>  <Target> (1,358)
Immunology & Inflammation related,I¦ÊB/IKK,TBK1

>  <Form> (1,358)
free base

>  <CAS> (1,358)
68302-57-8

>  <URL> (1,358)
http://selleckchem.com/products/amlexanox.html

$$$$
S3651 4-Amino-5-imidazolecarboxamide.cdx
csChFnd80/01132616052D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.0885    2.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051    0.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    3.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379    0.6656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908    4.6430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    0.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,359)
1761

>  <Formula> (1,359)
C4H6N4O

>  <MolWeight> (1,359)
126.11664

>  <Cat> (1,359)
S3651

>  <Name> (1,359)
4-Amino-5-imidazolecarboxamide

>  <Synonyms> (1,359)
N/A

>  <Target> (1,359)
Others

>  <Form> (1,359)
free base

>  <CAS> (1,359)
360-97-4

>  <URL> (1,359)
http://selleckchem.com/products/4-amino-5-imidazolecarboxamide.html

$$$$
S3655 Cefepime (Dihydrochloride Monohydrate).cdx
csChFnd80/01132616052D

 36 36  0  0  0  0  0  0  0  0999 V2000
    8.3107    2.7987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3107    4.1953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5236    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062    2.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062    4.1953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5241    4.8937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7408    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5236    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9162    1.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9162    5.1852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7413    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9533    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3108    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7357    0.0004    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5639    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1650    2.7975    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5740    5.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2016    3.4706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3414    3.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5006    3.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7326    1.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363    7.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217    5.4505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1652    5.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4999    4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600    8.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2452    7.6699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8593    4.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254    9.4287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    9.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070    3.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2647    9.9492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9493    5.5478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7991    6.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   12.7737    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.7737    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 33  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,360)
1763

>  <Formula> (1,360)
C19H28Cl2N6O6S2

>  <MolWeight> (1,360)
571.49822

>  <Cat> (1,360)
S3655

>  <Name> (1,360)
Cefepime Dihydrochloride Monohydrate

>  <Synonyms> (1,360)
N/A

>  <Target> (1,360)
Bacterial

>  <Form> (1,360)
dihydrochloride hydrate

>  <CAS> (1,360)
123171-59-5

>  <URL> (1,360)
http://selleckchem.com/products/cefepime-dihydrochloride-monohydrate.html

$$$$
S3656 Piribedil.cdx
csChFnd80/01132616052D

 22 25  0  0  0  0  0  0  0  0999 V2000
   10.9049    4.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9049    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6954    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2369    4.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6939    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2351    2.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0596    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    4.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    4.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    4.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    2.8064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.8050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.7008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,361)
1764

>  <Formula> (1,361)
C16H18N4O2

>  <MolWeight> (1,361)
298.33972

>  <Cat> (1,361)
S3656

>  <Name> (1,361)
Piribedil

>  <Synonyms> (1,361)
Trivastal, Trivastan

>  <Target> (1,361)
Adrenergic Receptor,Dopamine Receptor

>  <Form> (1,361)
free base

>  <CAS> (1,361)
3605-01-4

>  <URL> (1,361)
http://selleckchem.com/products/piribedil.html

$$$$
S3657 Promestriene.cdx
csChFnd80/01132616052D

 27 30  0  0  0  0  0  0  0  0999 V2000
    9.6808    2.1088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4594    2.7969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9023    2.7969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6808    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2479    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4594    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9023    4.1778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1984    2.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2479    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0715    2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6808    4.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2383    4.5865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9221    5.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0111    3.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0316    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7268    5.9276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0867    6.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5888    0.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    0.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663    0.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6808    3.4848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4594    1.3810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9023    1.3810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 25  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 26  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 27  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  1  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 13 18  1  1  0  0  0
 13 15  1  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,362)
1765

>  <Formula> (1,362)
C22H32O2

>  <MolWeight> (1,362)
328.48828

>  <Cat> (1,362)
S3657

>  <Name> (1,362)
Promestriene

>  <Synonyms> (1,362)
3-propyl ethyl, 17B-methyl estradiol

>  <Target> (1,362)
Estrogen/progestogen Receptor

>  <Form> (1,362)
free base

>  <CAS> (1,362)
39219-28-8

>  <URL> (1,362)
http://selleckchem.com/products/promestriene.html

$$$$
S3658 O6-Benzylguanine.cdx
csChFnd80/01132616052D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6598    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    2.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.0869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    4.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    0.2725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7737    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    4.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    6.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    8.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    9.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,363)
1766

>  <Formula> (1,363)
C12H11N5O

>  <MolWeight> (1,363)
241.24864

>  <Cat> (1,363)
S3658

>  <Name> (1,363)
O6-Benzylguanine

>  <Synonyms> (1,363)
O6-BG

>  <Target> (1,363)
DNA alkylator

>  <Form> (1,363)
free base

>  <CAS> (1,363)
19916-73-5

>  <URL> (1,363)
http://selleckchem.com/products/o6-benzylguanine.html

$$$$
S3659 Fludrocortisone (acetate).cdx
csChFnd80/01132616052D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.8356    2.7560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6921    2.0803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0315    2.0803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8356    4.1607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8356    1.3523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    0.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    2.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    2.7560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0315    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    4.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877    4.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    4.1607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6200    2.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242    4.8365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2273    5.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    4.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242    6.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    5.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5677    6.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762    6.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5677    8.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8158    8.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8158   10.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0117    8.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    3.4840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    1.3523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 31  1  1  0  0  0
  4 11  1  0  0  0  0
  4 12  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 32  1  6  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  1  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  1  0  0  0
 19 24  1  6  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,364)
1767

>  <Formula> (1,364)
C23H31FO6

>  <MolWeight> (1,364)
422.4870432

>  <Cat> (1,364)
S3659

>  <Name> (1,364)
Fludrocortisone acetate

>  <Synonyms> (1,364)
9¦Á-fluorocortisol acetate

>  <Target> (1,364)
Others

>  <Form> (1,364)
free base

>  <CAS> (1,364)
514-36-3

>  <URL> (1,364)
http://selleckchem.com/products/fludrocortisone-acetate.html

$$$$
S3695 Cystamine dihydrochloride.cdx
csChFnd80/01132616052D

 10  7  0  0  0  0  0  0  0  0999 V2000
    5.3463    0.7971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159    0.0626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7480    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846    0.1984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1776    0.6649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.8646    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8646    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,365)
1770

>  <Formula> (1,365)
C4H14Cl2N2S2

>  <MolWeight> (1,365)
225.20336

>  <Cat> (1,365)
S3695

>  <Name> (1,365)
Cystamine dihydrochloride

>  <Synonyms> (1,365)
Decarboxycystine dihydrochloride, 2-Aminoethyl disulfide dihydrochloride, 2,2'-Dithiobisethanamine dihydrochloride

>  <Target> (1,365)
Anti-infection

>  <Form> (1,365)
dihydrochloride

>  <CAS> (1,365)
56-17-7

>  <URL> (1,365)
http://selleckchem.com/products/cystamine-dihydrochloride.html

$$$$
S3742 Cholic acid.cdx
csChFnd80/01132616052D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6060    3.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4289    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    6.6640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3909    7.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7534    8.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1057    8.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0487    7.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0955    7.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4680   10.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  6  0  0  0
 15 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
  1 27  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  1  1  0  0  0
 19 29  2  0  0  0  0
 19 30  1  0  0  0  0
 26 31  1  6  0  0  0
 11 32  1  1  0  0  0
 12 33  1  6  0  0  0
M  END
>  <Mol_ID> (1,366)
1771

>  <Formula> (1,366)
C24H40O5

>  <MolWeight> (1,366)
408.5714

>  <Cat> (1,366)
S3742

>  <Name> (1,366)
Cholic acid

>  <Synonyms> (1,366)
N/A

>  <Target> (1,366)
Others

>  <Form> (1,366)
free base

>  <CAS> (1,366)
81-25-4

>  <URL> (1,366)
http://selleckchem.com/products/cholic-acid.html

$$$$
S3683 Methylmalonate.cdx
csChFnd80/01132616052D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,367)
1772

>  <Formula> (1,367)
C4H6O4

>  <MolWeight> (1,367)
118.08804

>  <Cat> (1,367)
S3683

>  <Name> (1,367)
Methylmalonate

>  <Synonyms> (1,367)
Methylmalonic acid, Isosuccinic Acid, NSC 25201, MMA

>  <Target> (1,367)
Others

>  <Form> (1,367)
free base

>  <CAS> (1,367)
516-05-2

>  <URL> (1,367)
http://selleckchem.com/products/methylmalonate.html

$$$$
S3711 Carbasalate Calcium.cdx
csChFnd80/01132616052D

 31 31  0  0  0  0  0  0  0  0999 V2000
   10.5758    5.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5758    4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    6.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8365    6.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8365    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    3.8336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    6.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    8.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0195    5.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0195    4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    2.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960    7.0214    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
   10.5758    1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    1.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    6.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    6.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    6.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    8.2561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    4.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    6.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    4.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    4.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    1.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    0.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3886    0.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7962    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    2.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,368)
1773

>  <Formula> (1,368)
C19H18CaN2O9

>  <MolWeight> (1,368)
458.43222

>  <Cat> (1,368)
S3711

>  <Name> (1,368)
Carbasalate Calcium

>  <Synonyms> (1,368)
Iromin, Alcacyl, Omegin, Rheomin, Solupsan

>  <Target> (1,368)
Anti-infection

>  <Form> (1,368)
calcium salt

>  <CAS> (1,368)
5749-67-7

>  <URL> (1,368)
http://selleckchem.com/products/carbasalate-calcium.html

$$$$
S3653 Spermidine trihydrochloride.cdx
csChFnd80/01132616052D

 13  9  0  0  0  0  0  0  0  0999 V2000
    6.3484    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1360    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5609    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1982    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,369)
1774

>  <Formula> (1,369)
C7H22Cl3N3

>  <MolWeight> (1,369)
254.62868

>  <Cat> (1,369)
S3653

>  <Name> (1,369)
Spermidine trihydrochloride

>  <Synonyms> (1,369)
4-Azaoctamethylenediamine trihydrochloride

>  <Target> (1,369)
Autophagy,NMDAR

>  <Form> (1,369)
trihydrochloride

>  <CAS> (1,369)
334-50-9

>  <URL> (1,369)
http://selleckchem.com/products/spermidine-trihydrochloride.html

$$$$
S3714 Lifitegrast.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,370)
1776

>  <Formula> (1,370)
C29H24Cl2N2O7S

>  <MolWeight> (1,370)
615.48106

>  <Cat> (1,370)
S3714

>  <Name> (1,370)
Lifitegrast

>  <Synonyms> (1,370)
SAR1118,SHP-606

>  <Target> (1,370)
Integrin

>  <Form> (1,370)
free base

>  <CAS> (1,370)
1025967-78-5

>  <URL> (1,370)
http://selleckchem.com/products/lifitegrast.html

$$$$
S3720 Elafibranor.cdx
csChFnd80/01132616052D

 27 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,371)
1778

>  <Formula> (1,371)
C22H24O4S

>  <MolWeight> (1,371)
384.48856

>  <Cat> (1,371)
S3720

>  <Name> (1,371)
Elafibranor

>  <Synonyms> (1,371)
GFT505

>  <Target> (1,371)
PPAR

>  <Form> (1,371)
free base

>  <CAS> (1,371)
923978-27-2

>  <URL> (1,371)
http://selleckchem.com/products/elafibranor.html

$$$$
S3724 Velpatasvir.cdx
csChFnd80/01132616052D

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 41 35  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 40  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 45  1  0  0  0  0
 49 47  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 49  1  0  0  0  0
 51 54  1  6  0  0  0
 50 55  1  0  0  0  0
 56 55  1  1  0  0  0
 55 57  2  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 58 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 62 65  2  0  0  0  0
M  END
>  <Mol_ID> (1,372)
1781

>  <Formula> (1,372)
C49H54N8O8

>  <MolWeight> (1,372)
883.00186

>  <Cat> (1,372)
S3724

>  <Name> (1,372)
Velpatasvir

>  <Synonyms> (1,372)
GS-5816,VEL

>  <Target> (1,372)
COVID-19,HCV Protease

>  <Form> (1,372)
free base

>  <CAS> (1,372)
1377049-84-7

>  <URL> (1,372)
http://selleckchem.com/products/velpatasvir.html

$$$$
S3745 Balsalazide disodium.cdx
csChFnd80/01132616052D

 30 27  0  0  0  0  0  0  0  0999 V2000
    2.4236    2.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    2.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    0.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    4.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    4.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    0.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    0.0749    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8548    4.9732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    4.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0638    4.2752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787    4.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787    6.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4922    4.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4998    7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6974    4.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    6.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    7.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1500    6.3570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    8.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3566    7.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5727    6.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7840    7.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7840    8.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9977    6.3502    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1752   11.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752   11.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.3855    6.3438    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,373)
1783

>  <Formula> (1,373)
C17H17N3Na2O8

>  <MolWeight> (1,373)
437.31172

>  <Cat> (1,373)
S3745

>  <Name> (1,373)
Balsalazide disodium

>  <Synonyms> (1,373)
N/A

>  <Target> (1,373)
Immunology & Inflammation related,Interleukins,STAT

>  <Form> (1,373)
disodium salt dihydrate

>  <CAS> (1,373)
150399-21-6

>  <URL> (1,373)
http://selleckchem.com/products/balsalazide-disodium.html

$$$$
S3707 Ethopabate.cdx
csChFnd80/01132616052D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    5.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    5.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    6.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458    5.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    6.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,374)
1788

>  <Formula> (1,374)
C12H15NO4

>  <MolWeight> (1,374)
237.2518

>  <Cat> (1,374)
S3707

>  <Name> (1,374)
Ethopabate

>  <Synonyms> (1,374)
Ethyl pabate

>  <Target> (1,374)
Parasite

>  <Form> (1,374)
free base

>  <CAS> (1,374)
59-06-3

>  <URL> (1,374)
http://selleckchem.com/products/ethopabate.html

$$$$
S3739 Calcipotriene.cdx
csChFnd80/01132616052D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2150    0.7015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4274    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    0.7030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6424    2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    2.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000    2.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    0.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    4.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395    8.8379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9607    7.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1380    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193    6.9999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6246    6.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    7.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    8.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051    9.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8071    8.4018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9562    9.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366   11.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5728   10.1691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9255   10.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9144    9.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2671    9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6309   11.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2560    8.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6170    7.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6079    8.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    5.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3520    9.5379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  6  0  0  0
  3  8  1  1  0  0  0
  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 30  1  0  0  0  0
 26 28  1  0  0  0  0
 12 23  1  0  0  0  0
 11 16  2  0  0  0  0
  5 10  2  0  0  0  0
 15 31  1  6  0  0  0
 12 32  1  6  0  0  0
M  END
>  <Mol_ID> (1,375)
1792

>  <Formula> (1,375)
C27H40O3

>  <MolWeight> (1,375)
412.6047

>  <Cat> (1,375)
S3739

>  <Name> (1,375)
Calcipotriene

>  <Synonyms> (1,375)
Calcipotriol, MC903

>  <Target> (1,375)
Vitamin

>  <Form> (1,375)
free base

>  <CAS> (1,375)
112965-21-6

>  <URL> (1,375)
http://selleckchem.com/products/calcipotriene.html

$$$$
S3694 Glucosamine (hydrochloride).cdx
csChFnd80/01132616052D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4290    3.5017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4035    2.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6220    4.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    1.3999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1910    1.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    3.4870    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234    2.0754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6127    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    4.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358    1.3754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7747    2.2587    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (1,376)
1794

>  <Formula> (1,376)
C6H14ClNO5

>  <MolWeight> (1,376)
215.63206

>  <Cat> (1,376)
S3694

>  <Name> (1,376)
Glucosamine hydrochloride

>  <Synonyms> (1,376)
2-Amino-2-deoxy-glucose HCl, Chitosamine HCl

>  <Target> (1,376)
Others

>  <Form> (1,376)
hydrochloride

>  <CAS> (1,376)
66-84-2

>  <URL> (1,376)
http://selleckchem.com/products/glucosamine-hydrochloride.html

$$$$
S3679 Flavanone.cdx
csChFnd80/01132616052D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4279    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    4.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    4.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    2.8125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0004    2.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4760    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,377)
1796

>  <Formula> (1,377)
C15H12O2

>  <MolWeight> (1,377)
224.25458

>  <Cat> (1,377)
S3679

>  <Name> (1,377)
Flavanone

>  <Synonyms> (1,377)
2,3-Dihydroflavone, 4-Flavanone, 2-Phenyl-4-chromanone, 2-Phenylchroman-4-one

>  <Target> (1,377)
Antioxidant

>  <Form> (1,377)
free base

>  <CAS> (1,377)
487-26-3

>  <URL> (1,377)
http://selleckchem.com/products/flavanone.html

$$$$
Rotenone.cdx
csChFnd80/01132616052D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852    7.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0496    8.5325    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6669    8.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6830    9.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0762    9.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9232   10.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  2  0  0  0  0
 20 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  5 30  1  6  0  0  0
  4 31  1  6  0  0  0
M  END
>  <Mol_ID> (1,378)
1803

>  <Formula> (1,378)
C23H22O6

>  <MolWeight> (1,378)
394.41718

>  <Cat> (1,378)
S2348

>  <Name> (1,378)
Rotenone (Barbasco)

>  <Synonyms> (1,378)
Barbasco, Dactinol, Paraderil, Rotenon, Rotocide

>  <Target> (1,378)
Apoptosis related,Mitochondrial Metabolism,Mitophagy,NADPH-oxidase,ROS

>  <Form> (1,378)
free base

>  <CAS> (1,378)
83-79-4

>  <URL> (1,378)
http://selleckchem.com/products/rotenone-barbasco.html

$$$$
S3639 Tacrine hydrochloride hydrate.cdx
csChFnd80/01132616052D

 17 17  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8097    2.4488    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    9.8097    0.9175    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  1 14  1  0  0  0  0
 13 15  1  0  0  0  0
A   16
?xHCl?
A   17
?xH2O?
M  END
>  <Mol_ID> (1,379)
1804

>  <Formula> (1,379)
C13H14N2R2

>  <MolWeight> (1,379)
198.26366

>  <Cat> (1,379)
S3639

>  <Name> (1,379)
Tacrine hydrochloride hydrate

>  <Synonyms> (1,379)
Tacrine, Tetrahydroaminacrine, Tetrahydroaminoacridine

>  <Target> (1,379)
AChR,HNMT

>  <Form> (1,379)
hydrochloride hydrate

>  <CAS> (1,379)
206658-92-6

>  <URL> (1,379)
http://selleckchem.com/products/tacrine-hydrochloride-hydrate.html

$$$$
S3751 Quinidine sulfate.cdx
csChFnd80/01132616052D

 59 62  0  0  0  0  0  0  0  0999 V2000
   22.8927    4.9788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.4929    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3212    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    3.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    6.3569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4305   15.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0306   15.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4681    2.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664    2.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4644    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2802    2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664    4.2548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9531    2.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2093    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0562    2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9909    4.9618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5660    4.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9554    0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0288    0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8438    2.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8545    5.8961    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   15.5336    6.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8438    4.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4751    7.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1531    5.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3557    7.1012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7797    8.4799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6665    6.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6978    9.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9102   10.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8722    3.8637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1830    8.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    3.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    3.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    4.5465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1093    2.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    0.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1472    5.2535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7223    5.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1117    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    1.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0108    6.1878    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.6899    6.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6314    7.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3093    6.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5120    7.3929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9359    8.7715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8228    7.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540   10.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0665   10.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0284    4.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3392    8.5223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 32  1  6  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 33  1  6  0  0  0
 28 30  1  6  0  0  0
 30 31  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  2  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  6  0  0  0
 39 45  1  0  0  0  0
 40 46  2  0  0  0  0
 41 45  2  0  0  0  0
 42 47  1  0  0  0  0
 42 46  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
 43 58  1  6  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 48 52  1  0  0  0  0
 49 53  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 59  1  6  0  0  0
 54 56  1  6  0  0  0
 56 57  2  0  0  0  0
M  END
>  <Mol_ID> (1,380)
1805

>  <Formula> (1,380)
C40H54N4O10S

>  <MolWeight> (1,380)
782.94256

>  <Cat> (1,380)
S3751

>  <Name> (1,380)
Quinidine hemisulfate hydrate

>  <Synonyms> (1,380)
Chinidin Sodium, Pitayine Sodium, ¦Â-quinine Sodium, (+)-quinidine Sodium

>  <Target> (1,380)
Sodium Channel

>  <Form> (1,380)
hemisulfate hydrate

>  <CAS> (1,380)
6591-63-5

>  <URL> (1,380)
http://selleckchem.com/products/quinidine-sulfate.html

$$$$
Colchicine.cdx
csChFnd80/01132616052D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.6958    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.5729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2363    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    4.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    5.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    5.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    5.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    7.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    5.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3289    0.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1165    5.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    4.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5371    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  2  0  0  0  0
  9 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  6 24  1  0  0  0  0
  5 25  1  0  0  0  0
  4 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 30  1  1  0  0  0
M  END
>  <Mol_ID> (1,381)
1807

>  <Formula> (1,381)
C22H25NO6

>  <MolWeight> (1,381)
399.437

>  <Cat> (1,381)
S2284

>  <Name> (1,381)
Colchicine (NSC 757)

>  <Synonyms> (1,381)
Colchineos, Colchisol, Colcin,NSC 757

>  <Target> (1,381)
Microtubule Associated

>  <Form> (1,381)
free base

>  <CAS> (1,381)
64-86-8

>  <URL> (1,381)
http://selleckchem.com/products/colchicine.html

$$$$
Cinchonine.cdx
csChFnd80/01132616052D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8087    5.0754    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1021    4.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    5.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    6.1861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8087    6.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    7.5861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4485    8.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361    7.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    3.6803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8734    8.2861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 22  1  6  0  0  0
 12 23  1  6  0  0  0
 19 24  1  1  0  0  0
 17 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,382)
1808

>  <Formula> (1,382)
C19H22N2O

>  <MolWeight> (1,382)
294.39078

>  <Cat> (1,382)
S2283

>  <Name> (1,382)
Cinchonine(LA40221)

>  <Synonyms> (1,382)
N/A

>  <Target> (1,382)
5-alpha Reductase

>  <Form> (1,382)
free base

>  <CAS> (1,382)
118-10-5

>  <URL> (1,382)
http://selleckchem.com/products/cinchonine.html

$$$$
S3666 Ilaprazole.cdx
csChFnd80/01132616052D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.8497    1.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492    3.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375    1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1813    1.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1806    3.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248    1.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038    2.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4038    2.4240    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.1042    1.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1034    3.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5042    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2038    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2046    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6038    2.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5034    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6046    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3042    1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3034    3.6380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7034    3.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    3.8193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0691    5.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996    5.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    3.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,383)
1810

>  <Formula> (1,383)
C19H18N4O2S

>  <MolWeight> (1,383)
366.43682

>  <Cat> (1,383)
S3666

>  <Name> (1,383)
Ilaprazole

>  <Synonyms> (1,383)
IY-81149

>  <Target> (1,383)
ATPase,Proton Pump

>  <Form> (1,383)
free base

>  <CAS> (1,383)
172152-36-2

>  <URL> (1,383)
http://selleckchem.com/products/ilaprazole.html

$$$$
S3643 Amitraz.cdx
csChFnd80/01132616052D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6464    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599    2.8247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    2.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    4.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841    2.8252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4963    2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    2.8253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9209    2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1252    2.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9209    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265    2.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1252    4.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1391    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265    0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5613    0.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,384)
1812

>  <Formula> (1,384)
C19H23N3

>  <MolWeight> (1,384)
293.40602

>  <Cat> (1,384)
S3643

>  <Name> (1,384)
Amitraz

>  <Synonyms> (1,384)
NSC 324552

>  <Target> (1,384)
Adrenergic Receptor

>  <Form> (1,384)
free base

>  <CAS> (1,384)
33089-61-1

>  <URL> (1,384)
http://selleckchem.com/products/amitraz.html

$$$$
S4759 p-Coumaric Acid.cdx
csChFnd80/01132616052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,385)
1813

>  <Formula> (1,385)
C9H8O3

>  <MolWeight> (1,385)
164.15802

>  <Cat> (1,385)
S4759

>  <Name> (1,385)
p-Coumaric Acid

>  <Synonyms> (1,385)
4-Hydroxycinnamic acid, P-Hydroxycinnamic acid, 4-Coumaric acid, Trans-p-Coumaric acid, para-Coumaric Acid

>  <Target> (1,385)
Anti-infection

>  <Form> (1,385)
free base

>  <CAS> (1,385)
501-98-4

>  <URL> (1,385)
http://selleckchem.com/products/p-coumaric-acid.html

$$$$
S4758 Crocin.cdx
csChFnd80/01132616052D

 68 71  0  0  0  0  0  0  0  0999 V2000
    7.2378   10.4814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2182    9.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4479   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027   11.1579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0413    8.4734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4433   12.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436   10.5636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0980   12.5579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    9.1160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0459    7.0734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6560   13.2848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289   11.2596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    8.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    6.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8525   12.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6210    7.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8404    4.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0012   13.3071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9249   15.3170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4484   15.3456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0588   14.5693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2159   12.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9890   16.7155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3054   15.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2206   11.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    2.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    2.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    2.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,386)
1815

>  <Formula> (1,386)
C44H64O24

>  <MolWeight> (1,386)
976.96456

>  <Cat> (1,386)
S4758

>  <Name> (1,386)
Crocin

>  <Synonyms> (1,386)
Alpha-Crocin, Gardenia Yellow

>  <Target> (1,386)
Apoptosis related

>  <Form> (1,386)
free base

>  <CAS> (1,386)
42553-65-1

>  <URL> (1,386)
http://selleckchem.com/products/crocin.html

$$$$
S3654 Tauroursodeoxycholic Acid.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,387)
1816

>  <Formula> (1,387)
C26H45NO6S

>  <MolWeight> (1,387)
499.7036

>  <Cat> (1,387)
S3654

>  <Name> (1,387)
Tauroursodeoxycholic Acid (TUDCA)

>  <Synonyms> (1,387)
N/A

>  <Target> (1,387)
Mitochondrial Metabolism

>  <Form> (1,387)
free base

>  <CAS> (1,387)
14605-22-2

>  <URL> (1,387)
http://selleckchem.com/products/tauroursodeoxycholic-acid.html

$$$$
S3938 Bisdemethoxycurcumin.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,388)
1817

>  <Formula> (1,388)
C19H16O4

>  <MolWeight> (1,388)
308.32794

>  <Cat> (1,388)
S3938

>  <Name> (1,388)
Bisdemethoxycurcumin (BDMC)

>  <Synonyms> (1,388)
N/A

>  <Target> (1,388)
Apoptosis related

>  <Form> (1,388)
free base

>  <CAS> (1,388)
33171-05-0

>  <URL> (1,388)
http://selleckchem.com/products/bisdemethoxycurcumin.html

$$$$
S3940 3'-Hydroxypterostilbene.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,389)
1819

>  <Formula> (1,389)
C16H16O4

>  <MolWeight> (1,389)
272.29584

>  <Cat> (1,389)
S3940

>  <Name> (1,389)
3'-Hydroxypterostilbene

>  <Synonyms> (1,389)
3'-HPT

>  <Target> (1,389)
ERK,JNK,p38 MAPK,S6 Kinase

>  <Form> (1,389)
free base

>  <CAS> (1,389)
475231-21-1

>  <URL> (1,389)
http://selleckchem.com/products/3-hydroxypterostilbene.html

$$$$
S3941 Pinocembrin.cdx
csChFnd80/01132616052D

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    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,390)
1820

>  <Formula> (1,390)
C15H12O4

>  <MolWeight> (1,390)
256.25338

>  <Cat> (1,390)
S3941

>  <Name> (1,390)
Pinocembrin

>  <Synonyms> (1,390)
Dihydrochrysin, Galangin flavanone, 5,7-Dihydroxyflavanone

>  <Target> (1,390)
ADC Cytotoxin,Anti-infection

>  <Form> (1,390)
free base

>  <CAS> (1,390)
480-39-7

>  <URL> (1,390)
http://selleckchem.com/products/pinocembrin.html

$$$$
S3942 Cardamonin.cdx
csChFnd80/01132616052D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,391)
1821

>  <Formula> (1,391)
C16H14O4

>  <MolWeight> (1,391)
270.27996

>  <Cat> (1,391)
S3867

>  <Name> (1,391)
(E)-Cardamonin

>  <Synonyms> (1,391)
Alpinetin chalcone, cardamomin

>  <Target> (1,391)
NF-¦ÊB,TRP Channel

>  <Form> (1,391)
free base

>  <CAS> (1,391)
19309-14-9

>  <URL> (1,391)
http://selleckchem.com/products/e-cardamoni.html

$$$$
S3981 Sinapinic Acid.cdx
csChFnd80/01132616052D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2131    4.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    4.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    4.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    4.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    0.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    4.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4487    4.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (1,392)
1822

>  <Formula> (1,392)
C11H12O5

>  <MolWeight> (1,392)
224.20998

>  <Cat> (1,392)
S3981

>  <Name> (1,392)
Sinapinic Acid

>  <Synonyms> (1,392)
Sinapic acid

>  <Target> (1,392)
ACE,HDAC

>  <Form> (1,392)
free base

>  <CAS> (1,392)
530-59-6

>  <URL> (1,392)
http://selleckchem.com/products/sinapinic-acid.html

$$$$
S3983 Caryophyllene oxide.cdx
csChFnd80/01132616052D

 19 21  0  0  0  0  0  0  0  0999 V2000
    5.9962    4.3655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4693    3.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4087    4.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049    5.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962    1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225    4.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435    3.7682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4225    1.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435    2.3556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1307    3.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307    2.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    4.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3953    2.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    5.0869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    1.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  1  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  1  0  0  0
 10 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  6  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,393)
1823

>  <Formula> (1,393)
C15H24O

>  <MolWeight> (1,393)
220.35046

>  <Cat> (1,393)
S3983

>  <Name> (1,393)
Caryophyllene oxide

>  <Synonyms> (1,393)
N/A

>  <Target> (1,393)
Others

>  <Form> (1,393)
free base

>  <CAS> (1,393)
1139-30-6

>  <URL> (1,393)
http://selleckchem.com/products/caryophyllene-oxide.html

$$$$
S3984 Nordihydroguaiaretic acid.cdx
csChFnd80/01132616052D

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.5458    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    2.1429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1209    2.8429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9085    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    0.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    4.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    4.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    4.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7582    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9749    2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2155    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9804    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7583    0.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3742    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4280    2.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
  4  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,394)
1824

>  <Formula> (1,394)
C18H22O4

>  <MolWeight> (1,394)
302.36488

>  <Cat> (1,394)
S3984

>  <Name> (1,394)
Nordihydroguaiaretic acid (NDGA)

>  <Synonyms> (1,394)
N/A

>  <Target> (1,394)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Ferroptosis,HER2,IGF-1R,Lipoxygenase

>  <Form> (1,394)
free base

>  <CAS> (1,394)
500-38-9

>  <URL> (1,394)
http://selleckchem.com/products/nordihydroguaiaretic-acid.html

$$$$
S3959 (+)-Borneol.cdx
csChFnd80/01132616052D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2941    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4060    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,395)
1825

>  <Formula> (1,395)
C10H18O

>  <MolWeight> (1,395)
154.24932

>  <Cat> (1,395)
S3959

>  <Name> (1,395)
(+)-Borneol

>  <Synonyms> (1,395)
N/A

>  <Target> (1,395)
GABA Receptor

>  <Form> (1,395)
free base

>  <CAS> (1,395)
464-43-7

>  <URL> (1,395)
http://selleckchem.com/products/positive-rotation-borneol.html

$$$$
S3956 Tetramethylpyrazine.cdx
csChFnd80/01132616052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2130    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.7858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,396)
1826

>  <Formula> (1,396)
C8H12N2

>  <MolWeight> (1,396)
136.19428

>  <Cat> (1,396)
S3956

>  <Name> (1,396)
Tetramethylpyrazine

>  <Synonyms> (1,396)
ligustrazine

>  <Target> (1,396)
Immunology & Inflammation related

>  <Form> (1,396)
free base

>  <CAS> (1,396)
1124-11-4

>  <URL> (1,396)
http://selleckchem.com/products/tetramethylpyrazine.html

$$$$
S3960 Higenamine hydrochloride.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,397)
1827

>  <Formula> (1,397)
C16H18ClNO3

>  <MolWeight> (1,397)
307.77202

>  <Cat> (1,397)
S3960

>  <Name> (1,397)
Higenamine hydrochloride

>  <Synonyms> (1,397)
Norcoclaurine HCl, (+-)-Demethylcoclaurine hydrochloride

>  <Target> (1,397)
Adrenergic Receptor

>  <Form> (1,397)
hydrochloride

>  <CAS> (1,397)
11041-94-4

>  <URL> (1,397)
http://selleckchem.com/products/higenamine-hydrochloride.html

$$$$
S3814 Tubeimoside I.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,398)
1829

>  <Formula> (1,398)
C63H98O29

>  <MolWeight> (1,398)
1319.43482

>  <Cat> (1,398)
S3814

>  <Name> (1,398)
Tubeimoside I

>  <Synonyms> (1,398)
Lobatoside H

>  <Target> (1,398)
Apoptosis related

>  <Form> (1,398)
free base

>  <CAS> (1,398)
102040-03-9

>  <URL> (1,398)
http://selleckchem.com/products/tubeimoside-i.html

$$$$
S3815 Mogroside V.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,399)
1830

>  <Formula> (1,399)
C60H102O29

>  <MolWeight> (1,399)
1287.43448

>  <Cat> (1,399)
S3815

>  <Name> (1,399)
Mogroside V

>  <Synonyms> (1,399)
N/A

>  <Target> (1,399)
Others

>  <Form> (1,399)
free base

>  <CAS> (1,399)
88901-36-4

>  <URL> (1,399)
http://selleckchem.com/products/mogroside-v.html

$$$$
S3817 Harmine hydrochloride.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,400)
1831

>  <Formula> (1,400)
C13H13ClN2O

>  <MolWeight> (1,400)
248.70812

>  <Cat> (1,400)
S3817

>  <Name> (1,400)
Harmine hydrochloride

>  <Synonyms> (1,400)
Telepathine hydrochloride

>  <Target> (1,400)
5-HT Receptor,ADC Cytotoxin,DYRK,MAO

>  <Form> (1,400)
hydrochloride

>  <CAS> (1,400)
343-27-1

>  <URL> (1,400)
http://selleckchem.com/products/harmine-hydrochloride.html

$$$$
S3819 Decursinol angelate.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,401)
1832

>  <Formula> (1,401)
C19H20O5

>  <MolWeight> (1,401)
328.3591

>  <Cat> (1,401)
S3819

>  <Name> (1,401)
Decursinol angelate

>  <Synonyms> (1,401)
N/A

>  <Target> (1,401)
PKC

>  <Form> (1,401)
free base

>  <CAS> (1,401)
130848-06-5

>  <URL> (1,401)
http://selleckchem.com/products/decursinol-angelate.html

$$$$
S3822 Schisandrin A.cdx
csChFnd80/01132616052D

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 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (1,402)
1834

>  <Formula> (1,402)
C24H32O6

>  <MolWeight> (1,402)
416.50728

>  <Cat> (1,402)
S3822

>  <Name> (1,402)
Schisandrin A

>  <Synonyms> (1,402)
Deoxyschizandrin, Wuweizisu A

>  <Target> (1,402)
AdipoR

>  <Form> (1,402)
free base

>  <CAS> (1,402)
61281-38-7

>  <URL> (1,402)
http://selleckchem.com/products/schisandrin-a.html

$$$$
S3823 Schizandrol A.cdx
csChFnd80/01132616052D

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.9063    5.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,403)
1835

>  <Formula> (1,403)
C24H32O7

>  <MolWeight> (1,403)
432.50668

>  <Cat> (1,403)
S3823

>  <Name> (1,403)
Schizandrol A

>  <Synonyms> (1,403)
N/A

>  <Target> (1,403)
Others

>  <Form> (1,403)
free base

>  <CAS> (1,403)
7432-28-2

>  <URL> (1,403)
http://selleckchem.com/products/schizandrol-a.html

$$$$
S3825 Glycitin.cdx
csChFnd80/01132616052D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.5223    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7348    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9472    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7348    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1596    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3721    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6638    4.2155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,404)
1837

>  <Formula> (1,404)
C22H22O10

>  <MolWeight> (1,404)
446.40408

>  <Cat> (1,404)
S3825

>  <Name> (1,404)
Glycitin

>  <Synonyms> (1,404)
Glycitein-7-¦Â-O-glucoside

>  <Target> (1,404)
Others

>  <Form> (1,404)
free base

>  <CAS> (1,404)
40246-10-4

>  <URL> (1,404)
http://selleckchem.com/products/glycitin.html

$$$$
S3826 Hydroxytyrosol.cdx
csChFnd80/01132616052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6525    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4426    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
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  7 10  1  0  0  0  0
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M  END
>  <Mol_ID> (1,405)
1838

>  <Formula> (1,405)
C8H10O3

>  <MolWeight> (1,405)
154.1632

>  <Cat> (1,405)
S3826

>  <Name> (1,405)
Hydroxytyrosol

>  <Synonyms> (1,405)
3-Hydroxytyrosol; 3,4-dihydroxyphenylethanol; Dihydroxyphenylethanol; 2-(3,4-Di-hydroxyphenyl)-ethanol

>  <Target> (1,405)
Others

>  <Form> (1,405)
free base

>  <CAS> (1,405)
10597-60-1

>  <URL> (1,405)
http://selleckchem.com/products/hydroxytyrosol.html

$$$$
S3829 Isoalantolactone.cdx
csChFnd80/01132616052D

 20 22  0  0  0  0  0  0  0  0999 V2000
    7.2875    3.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2877    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806    2.0866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0693    4.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    3.4452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4311    2.0866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6549    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    4.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4999    4.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
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  3  2  1  0  0  0  0
 12  2  2  0  0  0  0
  8  3  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  9  5  1  0  0  0  0
  5 19  1  6  0  0  0
  6  9  1  0  0  0  0
 14  6  1  0  0  0  0
  6 15  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 10  7  1  0  0  0  0
  7 18  1  6  0  0  0
 13 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (1,406)
1841

>  <Formula> (1,406)
C15H20O2

>  <MolWeight> (1,406)
232.3181

>  <Cat> (1,406)
S3829

>  <Name> (1,406)
Isoalantolactone

>  <Synonyms> (1,406)
N/A

>  <Target> (1,406)
Apoptosis related,Fungal

>  <Form> (1,406)
Sesquiterpene lactone

>  <CAS> (1,406)
470-17-7

>  <URL> (1,406)
http://selleckchem.com/products/isoalantolactone.html

$$$$
S3833 Amentoflavone.cdx
csChFnd80/01132616052D

 40 45  0  0  0  0  0  0  0  0999 V2000
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
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  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 20  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 25 32  2  0  0  0  0
 32 33  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 34 40  2  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,407)
1842

>  <Formula> (1,407)
C30H18O10

>  <MolWeight> (1,407)
538.45792

>  <Cat> (1,407)
S3833

>  <Name> (1,407)
Amentoflavone

>  <Synonyms> (1,407)
Didemethyl Ginkgetin

>  <Target> (1,407)
P450 (e.g. CYP17)

>  <Form> (1,407)
free base

>  <CAS> (1,407)
1617-53-4

>  <URL> (1,407)
http://selleckchem.com/products/amentoflavone.html

$$$$
S3835 Loganin.cdx
csChFnd80/01132616052D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.2655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.6655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.5655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5183    6.8329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    9.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    9.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    7.9655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    8.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.7034   10.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    5.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
 12  7  1  1  0  0  0
  8 10  1  0  0  0  0
  9 13  1  1  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
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 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  1  0  0  0
 20 22  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
  4 29  1  1  0  0  0
M  END
>  <Mol_ID> (1,408)
1844

>  <Formula> (1,408)
C17H26O10

>  <MolWeight> (1,408)
390.38234

>  <Cat> (1,408)
S3835

>  <Name> (1,408)
Loganin

>  <Synonyms> (1,408)
Loganoside

>  <Target> (1,408)
AChR,BACE,BChE

>  <Form> (1,408)
free base

>  <CAS> (1,408)
18524-94-2

>  <URL> (1,408)
http://selleckchem.com/products/loganin.html

$$$$
S3836 6-Gingerol.cdx
csChFnd80/01132616052D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.8540    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4914    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1287    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3411    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5535    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7660    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4256    0.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    6.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
  1 12  1  0  0  0  0
  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (1,409)
1845

>  <Formula> (1,409)
C17H26O4

>  <MolWeight> (1,409)
294.38594

>  <Cat> (1,409)
S3836

>  <Name> (1,409)
6-Gingerol

>  <Synonyms> (1,409)
N/A

>  <Target> (1,409)
Apoptosis related

>  <Form> (1,409)
free base

>  <CAS> (1,409)
23513-14-6

>  <URL> (1,409)
http://selleckchem.com/products/6-gingerol.html

$$$$
S3838 Carnosic acid.cdx
csChFnd80/01132616052D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0439    4.2039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8345    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    3.4901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0439    5.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389    5.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4712    4.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    6.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6712    6.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064    4.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4271    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
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  3  9  1  0  0  0  0
  3 25  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
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  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 17  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,410)
1846

>  <Formula> (1,410)
C20H28O4

>  <MolWeight> (1,410)
332.43392

>  <Cat> (1,410)
S3838

>  <Name> (1,410)
Carnosic acid

>  <Synonyms> (1,410)
Salvin

>  <Target> (1,410)
ROS

>  <Form> (1,410)
free base

>  <CAS> (1,410)
3650-09-7

>  <URL> (1,410)
http://selleckchem.com/products/carnosic-acid.html

$$$$
S3840 Baohuoside I.cdx
csChFnd80/01132616052D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
  3 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 29 34  1  1  0  0  0
 32 35  1  1  0  0  0
 30 36  1  1  0  0  0
 31 37  1  6  0  0  0
M  END
>  <Mol_ID> (1,411)
1847

>  <Formula> (1,411)
C27H30O10

>  <MolWeight> (1,411)
514.5211

>  <Cat> (1,411)
S3840

>  <Name> (1,411)
Baohuoside I

>  <Synonyms> (1,411)
Icariside II

>  <Target> (1,411)
ROS

>  <Form> (1,411)
Flavonoid glycoside

>  <CAS> (1,411)
113558-15-9

>  <URL> (1,411)
http://selleckchem.com/products/baohuoside-i.html

$$$$
S3841 Eleutheroside B.cdx
csChFnd80/01132616052D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0606    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4855    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    4.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.1062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6979    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    4.9065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2159    2.8033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4289    0.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9104    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4221    6.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    2.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1228    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    7.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3352    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9  4  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  6  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  1  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  6  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,412)
1848

>  <Formula> (1,412)
C17H24O9

>  <MolWeight> (1,412)
372.36706

>  <Cat> (1,412)
S3841

>  <Name> (1,412)
Eleutheroside B

>  <Synonyms> (1,412)
syringin, Syringoside, Lilacin

>  <Target> (1,412)
Immunology & Inflammation related

>  <Form> (1,412)
free base

>  <CAS> (1,412)
118-34-3

>  <URL> (1,412)
http://selleckchem.com/products/eleutheroside-b.html

$$$$
S3842 Isoquercitrin.cdx
csChFnd80/01132616052D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 23 14  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  6  0  0  0
 29 30  1  0  0  0  0
 26 31  1  1  0  0  0
 25 32  1  6  0  0  0
 24 33  1  1  0  0  0
M  END
>  <Mol_ID> (1,413)
1849

>  <Formula> (1,413)
C21H20O12

>  <MolWeight> (1,413)
464.3763

>  <Cat> (1,413)
S3842

>  <Name> (1,413)
Isoquercitrin

>  <Synonyms> (1,413)
Hirsutrin, 3-Glucosylquercetin, Quercetin 3-o-glucopyranoside

>  <Target> (1,413)
Wnt/beta-catenin

>  <Form> (1,413)
free base

>  <CAS> (1,413)
482-35-9

>  <URL> (1,413)
http://selleckchem.com/products/isoquercitrin.html

$$$$
S3957 Gamma-Oryzanol.cdx
csChFnd80/01132616052D

 47 52  0  0  0  0  0  0  0  0999 V2000
   14.5413    4.9362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3308    4.2329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7557    4.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3271    5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5376    6.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    2.8328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1165    4.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9662    4.9427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7595    2.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7481    7.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1239    2.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9058    4.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9624    6.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2988    4.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1163    3.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9096    2.8262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0267    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2269    1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2926    6.7788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1050    7.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1187    5.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7217    8.1114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4867    2.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0903    8.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7821    9.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5193    9.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8880   10.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3170   11.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    2.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6856   11.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3774   12.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2176    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    1.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7519    5.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6449    7.1411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  4  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
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  6 12  1  0  0  0  0
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 14 20  1  0  0  0  0
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 17 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 22  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  6  0  0  0
 25 28  1  0  0  0  0
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 26 30  1  0  0  0  0
 28 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
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 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 39 41  1  0  0  0  0
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 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
  6 45  1  6  0  0  0
  3 46  1  1  0  0  0
 20 47  1  6  0  0  0
M  END
>  <Mol_ID> (1,414)
1850

>  <Formula> (1,414)
C40H58O4

>  <MolWeight> (1,414)
602.88612

>  <Cat> (1,414)
S3957

>  <Name> (1,414)
Gamma-Oryzanol

>  <Synonyms> (1,414)
N/A

>  <Target> (1,414)
DNA Methyltransferase

>  <Form> (1,414)
free base

>  <CAS> (1,414)
11042-64-1

>  <URL> (1,414)
http://selleckchem.com/products/gamma-oryzanol.html

$$$$
S3968 Histamine.cdx
csChFnd80/01132616052D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,415)
1852

>  <Formula> (1,415)
C5H9N3

>  <MolWeight> (1,415)
111.14506

>  <Cat> (1,415)
S3968

>  <Name> (1,415)
Histamine

>  <Synonyms> (1,415)
N/A

>  <Target> (1,415)
Histamine Receptor

>  <Form> (1,415)
free base

>  <CAS> (1,415)
51-45-6

>  <URL> (1,415)
http://selleckchem.com/products/histamine.html

$$$$
S3766 Tanshinone IIA sulfonate (sodium).cdx
csChFnd80/01132616052D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0606    5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2155    4.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6155    4.5793    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3918    5.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    5.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    5.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3935    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    1.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0155    4.5803    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6145    5.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    3.1793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    7.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    5.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8235    7.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    3.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3471    4.6019    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  2  5  2  0  0  0  0
  4  2  1  0  0  0  0
  2  9  1  0  0  0  0
  9  3  1  0  0  0  0
 10  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  4  2  0  0  0  0
 18  4  2  0  0  0  0
 21  5  1  0  0  0  0
  8  6  1  0  0  0  0
 19  6  2  0  0  0  0
  7  8  1  0  0  0  0
 11  7  1  0  0  0  0
  7 10  2  0  0  0  0
 20  8  2  0  0  0  0
 13 10  1  0  0  0  0
 12 11  2  0  0  0  0
 22 11  1  0  0  0  0
 15 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 13  2  0  0  0  0
 25 15  1  0  0  0  0
 26 15  1  0  0  0  0
 15 23  1  0  0  0  0
 24 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,416)
1853

>  <Formula> (1,416)
C19H17NaO6S

>  <MolWeight> (1,416)
396.38945

>  <Cat> (1,416)
S3766

>  <Name> (1,416)
Tanshinone IIA sulfonate sodium

>  <Synonyms> (1,416)
N/A

>  <Target> (1,416)
Calcium Channel,P2 Receptor,P450 (e.g. CYP17)

>  <Form> (1,416)
sodium salt

>  <CAS> (1,416)
69659-80-9

>  <URL> (1,416)
http://selleckchem.com/products/tanshinone-iia-sulfonate-sodium.html

$$$$
S3769 Palmatine.cdx
csChFnd80/01132616052D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.0651    2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    2.1084    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0657    4.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    2.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    4.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681    0.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906    4.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769    6.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7016    4.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4847    7.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9140    4.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    7.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275    4.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1234    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,417)
1854

>  <Formula> (1,417)
C21H22NO4+

>  <MolWeight> (1,417)
352.40368

>  <Cat> (1,417)
S3769

>  <Name> (1,417)
Palmatine

>  <Synonyms> (1,417)
Berbericinine, Burasaine

>  <Target> (1,417)
AChR

>  <Form> (1,417)
free base

>  <CAS> (1,417)
3486-67-7

>  <URL> (1,417)
http://selleckchem.com/products/palmatine.html

$$$$
S3771 Stachydrine.cdx
csChFnd80/01132616052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.5939    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    2.1586    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2652    1.3430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8410    0.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    3.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    0.8539    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1841    3.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576    3.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,418)
1855

>  <Formula> (1,418)
C7H13NO2

>  <MolWeight> (1,418)
143.18362

>  <Cat> (1,418)
S3771

>  <Name> (1,418)
Stachydrine

>  <Synonyms> (1,418)
Proline betaine, L-stachydrine, Methyl hygrate betaine

>  <Target> (1,418)
NF-¦ÊB

>  <Form> (1,418)
inner salt

>  <CAS> (1,418)
471-87-4

>  <URL> (1,418)
http://selleckchem.com/products/stachydrine.html

$$$$
S3774 Dehydroandrographolide Succinate Potasium Salt.cdx
csChFnd80/01132616052D

 40 41  0  0  0  0  0  0  0  0999 V2000
    8.4854    6.7480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4834    9.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922    8.8433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6729    7.4369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8965    6.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1169    7.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    8.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    9.5392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9124   10.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1277   11.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1277   13.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2635   13.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8348   15.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4301   15.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9923   13.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5940   13.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9171    6.0585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922   10.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1853    5.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4936    5.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8696    4.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2209    4.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    7.4308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2709    8.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0600    6.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    6.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    7.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    6.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    9.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5945    2.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9488    2.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3223    0.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2108    5.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6736    0.6388    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.9960    0.6495    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1 19  1  1  0  0  0
  1 20  1  6  0  0  0
 23  1  1  0  0  0  0
  1  4  1  0  0  0  0
 24  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3 18  1  6  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  2  0  0  0  0
  8  9  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 15 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 34  1  0  0  0  0
 22 37  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 26 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,419)
1857

>  <Formula> (1,419)
C28H35KO10

>  <MolWeight> (1,419)
570.6698

>  <Cat> (1,419)
S3774

>  <Name> (1,419)
Dehydroandrographolide Succinate Potasium Salt

>  <Synonyms> (1,419)
N/A

>  <Target> (1,419)
Immunology & Inflammation related

>  <Form> (1,419)
potassium salt

>  <CAS> (1,419)
76958-99-1

>  <URL> (1,419)
http://selleckchem.com/products/dehydroandrographolide-succinate-potasium-salt.html

$$$$
Lappaconitine.cdx
csChFnd80/01132616052D

 46 52  0  0  0  0  0  0  0  0999 V2000
    2.2213    8.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213    6.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338    6.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6462    6.7580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6462    8.1580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4338    8.8580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7408    5.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1057    6.1966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,420)
1859

>  <Formula> (1,420)
C32H44N2O8

>  <MolWeight> (1,420)
584.70036

>  <Cat> (1,420)
S2318

>  <Name> (1,420)
Lappaconitine

>  <Synonyms> (1,420)
N/A

>  <Target> (1,420)
Sodium Channel

>  <Form> (1,420)
free base

>  <CAS> (1,420)
32854-75-4

>  <URL> (1,420)
http://selleckchem.com/products/lappaconitine.html

$$$$
S3759 Norcantharidin.cdx
csChFnd80/01132616052D

 12 14  0  0  0  0  0  0  0  0999 V2000
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    1.2081    1.4028    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5609    1.7635    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    0.2213    1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7168    2.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3197    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (1,421)
1860

>  <Formula> (1,421)
C8H8O4

>  <MolWeight> (1,421)
168.14672

>  <Cat> (1,421)
S3759

>  <Name> (1,421)
Norcantharidin

>  <Synonyms> (1,421)
Endothall anhydride

>  <Target> (1,421)
c-Met,EGFR

>  <Form> (1,421)
free base

>  <CAS> (1,421)
29745-04-8

>  <URL> (1,421)
http://selleckchem.com/products/norcantharidin.html

$$$$
S3914 ¦Á-Hederin.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,422)
1861

>  <Formula> (1,422)
C41H66O12

>  <MolWeight> (1,422)
750.95554

>  <Cat> (1,422)
S3914

>  <Name> (1,422)
¦Á-Hederin

>  <Synonyms> (1,422)
N/A

>  <Target> (1,422)
Others

>  <Form> (1,422)
free base

>  <CAS> (1,422)
27013-91-8

>  <URL> (1,422)
http://selleckchem.com/products/alpha-hederin.html

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/01132616052D

 26 28  0  0  0  0  0  0  0  0999 V2000
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  2  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
 13 18  1  0  0  0  0
  8 19  1  6  0  0  0
  7 20  1  6  0  0  0
 21  9  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 16 24  1  0  0  0  0
 21 25  1  6  0  0  0
 25 20  1  6  0  0  0
M  CFW  27 BOND_GSTEREO 4
M  END
>  <Mol_ID> (1,423)
1862

>  <Formula> (1,423)
C19H24ClNO4

>  <MolWeight> (1,423)
365.85116

>  <Cat> (1,423)
S3758

>  <Name> (1,423)
Sinomenine hydrochloride

>  <Synonyms> (1,423)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (1,423)
Autophagy,Immunology & Inflammation related

>  <Form> (1,423)
hydrochloride

>  <CAS> (1,423)
6080-33-7

>  <URL> (1,423)
http://selleckchem.com/products/sinomenine-hydrochloride.html

$$$$
S3784 Obacunone.cdx
csChFnd80/01132616052D

 35 40  0  0  0  0  0  0  0  0999 V2000
    8.1413    4.1628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    3.4726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3566    3.4726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1413    5.5723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1413    2.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    4.1870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5716    4.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566    6.2674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413    6.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    3.4920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7113    5.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    1.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1851    1.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4960    2.0824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4073    4.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2727    8.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5085    8.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0415    4.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  5  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  6  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  6  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  2 31  1  1  0  0  0
 12 32  1  1  0  0  0
 19 33  1  6  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,424)
1867

>  <Formula> (1,424)
C26H30O7

>  <MolWeight> (1,424)
454.5122

>  <Cat> (1,424)
S3784

>  <Name> (1,424)
Obacunone (AI3-37934)

>  <Synonyms> (1,424)
CCRIS 8657

>  <Target> (1,424)
Aromatase,Nrf2

>  <Form> (1,424)
free base

>  <CAS> (1,424)
751-03-1

>  <URL> (1,424)
http://selleckchem.com/products/obacunone.html

$$$$
S3786 Glabridin.cdx
csChFnd80/01132616052D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.8248    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    4.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    0.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896    4.8474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6995    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    4.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6995    6.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1241    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    3.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1241    6.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3392    7.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,425)
1868

>  <Formula> (1,425)
C20H20O4

>  <MolWeight> (1,425)
324.3704

>  <Cat> (1,425)
S3786

>  <Name> (1,425)
Glabridin

>  <Synonyms> (1,425)
Q-100692, KB-289522, LS-176045

>  <Target> (1,425)
GABA Receptor,PPAR

>  <Form> (1,425)
free base

>  <CAS> (1,425)
59870-68-7

>  <URL> (1,425)
http://selleckchem.com/products/glabridin.html

$$$$
S3787 Picroside I.cdx
csChFnd80/01132616052D

 38 42  0  0  0  0  0  0  0  0999 V2000
   15.8873    5.8563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7069    6.9896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5571    6.2863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2798    5.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5998    4.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8844    8.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5571    7.6825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3438    5.5857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3143    9.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    8.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3438    4.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1261    6.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1468    7.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1282    3.4866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9238    4.1820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1282    2.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6991    3.4749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.3441    1.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4900    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7052    9.0748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6426    3.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3406    2.7866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  1  0  0  0  0
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  7 26  1  6  0  0  0
  8 11  1  6  0  0  0
  8 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  6  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 22  1  1  0  0  0
 18 20  1  0  0  0  0
 20 23  1  6  0  0  0
 21 24  1  0  0  0  0
  5 27  1  0  0  0  0
 14 28  1  6  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,426)
1869

>  <Formula> (1,426)
C24H28O11

>  <MolWeight> (1,426)
492.47252

>  <Cat> (1,426)
S3787

>  <Name> (1,426)
Picroside I

>  <Synonyms> (1,426)
6'-Cinnamoylcatalpol

>  <Target> (1,426)
Anti-infection

>  <Form> (1,426)
free base

>  <CAS> (1,426)
27409-30-9

>  <URL> (1,426)
http://selleckchem.com/products/picroside-i.html

$$$$
S3780 Secoisolariciresinol diglucoside.cdx
csChFnd80/01132616052D

 48 51  0  0  0  0  0  0  0  0999 V2000
    7.2829    7.7171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0705    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954    5.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0705    9.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954    9.8171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954    4.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    4.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8636   10.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787   10.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7078   10.5171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7004    3.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6508   12.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1281   10.5166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9231   12.6233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4960   12.6213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4902    1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9128    1.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    3.5204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6163    1.4329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0817    1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0726   14.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508   14.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1281   11.9144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3386    9.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9231   14.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4902    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9128    0.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 13  8  1  1  0  0  0
  9 14  2  0  0  0  0
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 16 10  1  1  0  0  0
 11 17  1  0  0  0  0
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 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
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 17 26  1  0  0  0  0
 18 25  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  6  0  0  0
 21 30  2  0  0  0  0
 21 31  1  0  0  0  0
 22 30  1  0  0  0  0
 23 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  6  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
 27 37  1  0  0  0  0
 27 38  1  1  0  0  0
 28 39  1  1  0  0  0
 28 37  1  0  0  0  0
 30 40  1  0  0  0  0
 31 41  1  0  0  0  0
 32 42  1  0  0  0  0
 32 43  1  1  0  0  0
 33 44  1  1  0  0  0
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 37 45  1  6  0  0  0
 38 46  1  0  0  0  0
 42 47  1  6  0  0  0
 43 48  1  0  0  0  0
M  END
>  <Mol_ID> (1,427)
1870

>  <Formula> (1,427)
C32H46O16

>  <MolWeight> (1,427)
686.69804

>  <Cat> (1,427)
S3780

>  <Name> (1,427)
Secoisolariciresinol diglucoside

>  <Synonyms> (1,427)
N/A

>  <Target> (1,427)
Immunology & Inflammation related

>  <Form> (1,427)
free base

>  <CAS> (1,427)
148244-82-0

>  <URL> (1,427)
http://selleckchem.com/products/secoisolariciresinol-diglucoside.html

$$$$
S3911 Veratramine.cdx
csChFnd80/01132616052D

 33 37  0  0  0  0  0  0  0  0999 V2000
    4.8426    2.8419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0383    2.1630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6410    2.1210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1191    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0417    3.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0383    0.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    2.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    3.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4770    4.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4416    3.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4394    0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2828    4.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6820    5.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5607    6.3207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.1178    7.9008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  2 32  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  1  1  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  6  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 33  1  1  0  0  0
 24 26  1  0  0  0  0
 24 27  1  1  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
>  <Mol_ID> (1,428)
1871

>  <Formula> (1,428)
C27H39NO2

>  <MolWeight> (1,428)
409.60406

>  <Cat> (1,428)
S3911

>  <Name> (1,428)
Veratramine

>  <Synonyms> (1,428)
NSC 17821, NSC 23880

>  <Target> (1,428)
Sodium Channel

>  <Form> (1,428)
free base

>  <CAS> (1,428)
60-70-8

>  <URL> (1,428)
http://selleckchem.com/products/veratramine.html

$$$$
S3912 Cephalotaxine.cdx
csChFnd80/01132616052D

 24 28  0  0  0  0  0  0  0  0999 V2000
    7.0305    4.0380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6695    3.7546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6489    5.2959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7493    2.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855    4.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5441    2.3468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0518    6.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8237    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975    6.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725    3.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327    1.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7047    6.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1266    0.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919    6.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613    4.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4606    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616    6.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235    4.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3850    3.2008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754    3.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0362    5.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2461    3.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  1  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
  2 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23  3  1  0  0  0  0
  1 24  1  0  0  0  0
 24 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,429)
1872

>  <Formula> (1,429)
C18H21NO4

>  <MolWeight> (1,429)
315.36364

>  <Cat> (1,429)
S3912

>  <Name> (1,429)
Cephalotaxine

>  <Synonyms> (1,429)
N/A

>  <Target> (1,429)
Others

>  <Form> (1,429)
free base

>  <CAS> (1,429)
24316-19-6

>  <URL> (1,429)
http://selleckchem.com/products/cephalotaxine.html

$$$$
S3929 Liquiritigenin.cdx
csChFnd80/01132616052D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
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  9 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
  1 12  1  1  0  0  0
  8 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,430)
1874

>  <Formula> (1,430)
C15H12O4

>  <MolWeight> (1,430)
256.25338

>  <Cat> (1,430)
S3929

>  <Name> (1,430)
Liquiritigenin

>  <Synonyms> (1,430)
4',7-Dihydroxyflavanone

>  <Target> (1,430)
Estrogen/progestogen Receptor

>  <Form> (1,430)
free base

>  <CAS> (1,430)
578-86-9

>  <URL> (1,430)
http://selleckchem.com/products/liquiritigenin.html

$$$$
S3930 Liquiritin.cdx
csChFnd80/01132616052D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6280    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    3.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0481    3.5211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2071    3.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    4.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4666    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    6.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6780    4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3106    7.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5172    4.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3072    2.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7314    6.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7307    3.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5118    1.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  6  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
 23 27  1  1  0  0  0
 24 28  1  1  0  0  0
 24 26  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,431)
1875

>  <Formula> (1,431)
C21H22O9

>  <MolWeight> (1,431)
418.39398

>  <Cat> (1,431)
S3930

>  <Name> (1,431)
Liquiritin

>  <Synonyms> (1,431)
Liquiritoside, Liquiritigenin-4'-O-glucoside

>  <Target> (1,431)
AKR1C

>  <Form> (1,431)
free base

>  <CAS> (1,431)
551-15-5

>  <URL> (1,431)
http://selleckchem.com/products/liquiritin.html

$$$$
S3932 Astilbin.cdx
csChFnd80/01132616052D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0942    6.3287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0942    4.9251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3308    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    7.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    4.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    8.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5252    3.5087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7623    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308    9.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5113    2.1225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7307    4.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7623    8.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7326    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2949    1.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9386    3.4993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0145    9.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9411    2.0792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7108    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1424    4.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1355    1.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295   10.5515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  6  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  1  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 21  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 28 31  1  6  0  0  0
 14 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,432)
1876

>  <Formula> (1,432)
C21H22O11

>  <MolWeight> (1,432)
450.39278

>  <Cat> (1,432)
S3932

>  <Name> (1,432)
Astilbin

>  <Synonyms> (1,432)
Isoastilbin, Neoastilbin, Neoisoastilbin, Taxifolin 3-O-rhamnoside, Taxifolin 3-rhamnoside

>  <Target> (1,432)
Immunology & Inflammation related

>  <Form> (1,432)
free base

>  <CAS> (1,432)
29838-67-3

>  <URL> (1,432)
http://selleckchem.com/products/astilbin.html

$$$$
S3757 2'-Deoxyinosine.cdx
csChFnd80/01132616052D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.7417    5.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    5.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650    3.8724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5849    6.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    7.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    4.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    2.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4872    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670    7.4714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    7.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623    1.6064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4829    2.0314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0163    7.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    9.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178    0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6115    1.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  1  0  0  0
 12 13  1  0  0  0  0
 13 17  1  6  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,433)
1879

>  <Formula> (1,433)
C10H12N4O4

>  <MolWeight> (1,433)
252.22668

>  <Cat> (1,433)
S3757

>  <Name> (1,433)
2'-Deoxyinosine

>  <Synonyms> (1,433)
Guanine deoxyriboside, Deoxyinosine

>  <Target> (1,433)
Others

>  <Form> (1,433)
free base

>  <CAS> (1,433)
890-38-0

>  <URL> (1,433)
http://selleckchem.com/products/2-deoxyinosine.html

$$$$
S3837 Echinocystic acid.cdx
csChFnd80/01132616052D

 37 41  0  0  0  0  0  0  0  0999 V2000
    9.7780    5.5715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5296    6.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7780    4.1614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9728    6.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9728    4.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299    5.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5296    7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099    3.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9925    7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1492    3.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0648    5.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    4.1811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1059    6.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7780    8.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059    3.5053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2956    2.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650    5.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3706    9.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0830    9.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650    4.1811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1059    2.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    3.4858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9306    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    2.0755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4826    4.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    4.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.0755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099    4.6805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9846    2.8395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    0.6459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7680    2.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0998    4.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  1  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 31  1  1  0  0  0
  3  8  1  0  0  0  0
  3 34  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  6  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 37  1  1  0  0  0
 17 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  6  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 24 33  1  6  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 35  1  0  0  0  0
 27 36  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
>  <Mol_ID> (1,434)
1880

>  <Formula> (1,434)
C30H48O4

>  <MolWeight> (1,434)
472.69972

>  <Cat> (1,434)
S3837

>  <Name> (1,434)
Echinocystic acid

>  <Synonyms> (1,434)
N/A

>  <Target> (1,434)
Immunology & Inflammation related

>  <Form> (1,434)
free base

>  <CAS> (1,434)
510-30-5

>  <URL> (1,434)
http://selleckchem.com/products/echinocystic-acid.html

$$$$
S3844 Rosavin.cdx
csChFnd80/01132616052D

 30 32  0  0  0  0  0  0  0  0999 V2000
    7.2707    3.5034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4805    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2707    2.0964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0583    4.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6843    3.5027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4812    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0583    1.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461    3.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6843    2.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8968    4.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    4.2036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8968    1.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1095    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    3.5067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6313    5.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3218    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.2031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4171    2.1067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7474    5.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9595    3.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9556    6.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1675    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1684    5.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
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  3  7  1  6  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
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M  END
>  <Mol_ID> (1,435)
1881

>  <Formula> (1,435)
C20H28O10

>  <MolWeight> (1,435)
428.43032

>  <Cat> (1,435)
S3844

>  <Name> (1,435)
Rosavin

>  <Synonyms> (1,435)
N/A

>  <Target> (1,435)
Others

>  <Form> (1,435)
free base

>  <CAS> (1,435)
84954-92-7

>  <URL> (1,435)
http://selleckchem.com/products/rosavin.html

$$$$
S3846 Eupatilin.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,436)
1882

>  <Formula> (1,436)
C18H16O7

>  <MolWeight> (1,436)
344.31544

>  <Cat> (1,436)
S3846

>  <Name> (1,436)
Eupatilin

>  <Synonyms> (1,436)
NSC 122413

>  <Target> (1,436)
PPAR

>  <Form> (1,436)
free base

>  <CAS> (1,436)
22368-21-4

>  <URL> (1,436)
http://selleckchem.com/products/eupatilin.html

$$$$
S3945 L-Cycloserine.cdx
csChFnd80/01132616052D

  7  7  0  0  0  0  0  0  0  0999 V2000
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    1.5567    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,437)
1886

>  <Formula> (1,437)
C3H6N2O2

>  <MolWeight> (1,437)
102.09194

>  <Cat> (1,437)
S3945

>  <Name> (1,437)
L-Cycloserine

>  <Synonyms> (1,437)
Levcycloserine, Levcicloserina, Levcycloserinum, (-)-Cycloserine, (S)-Cycloserine

>  <Target> (1,437)
Transferase

>  <Form> (1,437)
free base

>  <CAS> (1,437)
339-72-0

>  <URL> (1,437)
http://selleckchem.com/products/l-cycloserine.html

$$$$
S3811 Ginsenoside Re.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,438)
1888

>  <Formula> (1,438)
C48H82O18

>  <MolWeight> (1,438)
947.15388

>  <Cat> (1,438)
S3811

>  <Name> (1,438)
Ginsenoside Re

>  <Synonyms> (1,438)
Panaxoside Re, Sanchinoside Re, Chikusetsusaponin Ivc

>  <Target> (1,438)
Beta Amyloid,JNK,NF-¦ÊB

>  <Form> (1,438)
free base

>  <CAS> (1,438)
52286-59-6

>  <URL> (1,438)
http://selleckchem.com/products/ginsenoside-re.html

$$$$
S3812 Monocrotaline.cdx
csChFnd80/01132616052D

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    3.7830    8.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789    3.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
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 13 17  1  6  0  0  0
 15 18  1  0  0  0  0
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 16 20  1  1  0  0  0
 16 21  1  6  0  0  0
 16 18  1  0  0  0  0
 18 22  1  6  0  0  0
 18 23  1  1  0  0  0
M  END
>  <Mol_ID> (1,439)
1889

>  <Formula> (1,439)
C16H23NO6

>  <MolWeight> (1,439)
325.35692

>  <Cat> (1,439)
S3812

>  <Name> (1,439)
Monocrotaline

>  <Synonyms> (1,439)
Crotaline

>  <Target> (1,439)
Others

>  <Form> (1,439)
free base

>  <CAS> (1,439)
315-22-0

>  <URL> (1,439)
http://selleckchem.com/products/monocrotaline.html

$$$$
S3885 Pyrogallol.cdx
csChFnd80/01132616052D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4213    1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,440)
1890

>  <Formula> (1,440)
C6H6O3

>  <MolWeight> (1,440)
126.11004

>  <Cat> (1,440)
S3885

>  <Name> (1,440)
Pyrogallol

>  <Synonyms> (1,440)
1,2,3-trihydroxybenzene

>  <Target> (1,440)
ROS

>  <Form> (1,440)
free base

>  <CAS> (1,440)
87-66-1

>  <URL> (1,440)
http://selleckchem.com/products/pyrogallol.html

$$$$
S3887 L-Rhamnose monohydrate.cdx
csChFnd80/01132616052D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1437    3.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  1  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,441)
1892

>  <Formula> (1,441)
C6H14O6

>  <MolWeight> (1,441)
182.17176

>  <Cat> (1,441)
S3887

>  <Name> (1,441)
¦Á-L-Rhamnose monohydrate

>  <Synonyms> (1,441)
6-deoxy-L-mannose monohydrate, ¦Á-L-Rhamnopyranose monohydrate

>  <Target> (1,441)
Others

>  <Form> (1,441)
hydrate

>  <CAS> (1,441)
6155-35-7

>  <URL> (1,441)
https://www.selleckchem.com/products/a-l-rhamnose-monohydrate.html

$$$$
S3888 3,4`,5-Trimethoxy-trans-stilbene.cdx
csChFnd80/01132616052D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8487    4.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    4.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    2.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    4.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    4.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    4.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    0.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    4.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    4.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7074    7.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9027    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9195    6.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    7.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3323    6.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,442)
1893

>  <Formula> (1,442)
C17H18O3

>  <MolWeight> (1,442)
270.32302

>  <Cat> (1,442)
S3888

>  <Name> (1,442)
3,4',5-Trimethoxy-trans-stilbene

>  <Synonyms> (1,442)
MR-3

>  <Target> (1,442)
p38 MAPK

>  <Form> (1,442)
free base

>  <CAS> (1,442)
22255-22-7

>  <URL> (1,442)
http://selleckchem.com/products/3-4-5-trimethoxy-trans-stilbene.html

$$$$
S3889 Arteether.cdx
csChFnd80/01132616052D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.1853    6.2825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9815    5.6102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3939    5.6102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1853    7.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5128    7.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694    6.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    4.1899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6024    6.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    8.3752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0896    8.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902    7.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    3.4751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2415    7.4536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6024    3.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    7.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    9.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    2.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 23  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  6  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  6  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  1  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  6  0  0  0
 10 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 19  1  1  0  0  0
 14 20  1  6  0  0  0
 14 18  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,443)
1894

>  <Formula> (1,443)
C17H28O5

>  <MolWeight> (1,443)
312.40122

>  <Cat> (1,443)
S3889

>  <Name> (1,443)
Arteether

>  <Synonyms> (1,443)
N/A

>  <Target> (1,443)
Parasite

>  <Form> (1,443)
free base

>  <CAS> (1,443)
75887-54-6

>  <URL> (1,443)
http://selleckchem.com/products/arteether.html

$$$$
S3892 Isopsoralen.cdx
csChFnd80/01132616052D

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.6531    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    1.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    1.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    0.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    4.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    4.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    1.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5616    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
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  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,444)
1895

>  <Formula> (1,444)
C11H6O3

>  <MolWeight> (1,444)
186.16354

>  <Cat> (1,444)
S3892

>  <Name> (1,444)
Isopsoralen

>  <Synonyms> (1,444)
angelicin

>  <Target> (1,444)
ADC Cytotoxin,Immunology & Inflammation related

>  <Form> (1,444)
free base

>  <CAS> (1,444)
523-50-2

>  <URL> (1,444)
http://selleckchem.com/products/isopsoralen.html

$$$$
S3874 Curcumenol.cdx
csChFnd80/01132616052D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.7647    2.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7647    4.3230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4640    4.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    2.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963    2.5261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6968    5.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    4.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    3.6623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3070    2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212    3.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5412    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311    4.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151    6.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  1  0  0  0
  8  3  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
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  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
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  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,445)
1897

>  <Formula> (1,445)
C15H22O2

>  <MolWeight> (1,445)
234.33398

>  <Cat> (1,445)
S3874

>  <Name> (1,445)
Curcumenol

>  <Synonyms> (1,445)
N/A

>  <Target> (1,445)
NF-¦ÊB,P450 (e.g. CYP17)

>  <Form> (1,445)
free base

>  <CAS> (1,445)
19431-84-6

>  <URL> (1,445)
http://selleckchem.com/products/curcumenol.html

$$$$
S3875 Alpinetin.cdx
csChFnd80/01132616052D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6848    2.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014    2.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    2.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    4.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    4.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1205    2.7652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    6.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    6.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3329    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    6.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3218    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127    2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,446)
1898

>  <Formula> (1,446)
C16H14O4

>  <MolWeight> (1,446)
270.27996

>  <Cat> (1,446)
S3875

>  <Name> (1,446)
Alpinetin

>  <Synonyms> (1,446)
N/A

>  <Target> (1,446)
PPAR

>  <Form> (1,446)
free base

>  <CAS> (1,446)
36052-37-6

>  <URL> (1,446)
http://selleckchem.com/products/alpinetin.html

$$$$
S3878 Bavachinin.cdx
csChFnd80/01132616052D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2761    2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    4.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4953    2.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    4.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    2.7984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8531    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    4.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    6.2764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    4.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    6.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5556    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,447)
1900

>  <Formula> (1,447)
C21H22O4

>  <MolWeight> (1,447)
338.39698

>  <Cat> (1,447)
S3878

>  <Name> (1,447)
Bavachinin

>  <Synonyms> (1,447)
7-O-Methylbavachin

>  <Target> (1,447)
PPAR

>  <Form> (1,447)
free base

>  <CAS> (1,447)
19879-30-2

>  <URL> (1,447)
http://selleckchem.com/products/bavachinin.html

$$$$
S3883 Protopine.cdx
csChFnd80/01132616052D

 26 30  0  0  0  0  0  0  0  0999 V2000
    4.5804    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211    3.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247    1.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    3.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7969    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945    5.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  1  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 13 25  2  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,448)
1902

>  <Formula> (1,448)
C20H19NO5

>  <MolWeight> (1,448)
353.36856

>  <Cat> (1,448)
S3883

>  <Name> (1,448)
Protopine

>  <Synonyms> (1,448)
Corydinine, Fumarine, Biflorine, Macleyine

>  <Target> (1,448)
ADC Cytotoxin,Calcium Channel

>  <Form> (1,448)
free base

>  <CAS> (1,448)
130-86-9

>  <URL> (1,448)
http://selleckchem.com/products/protopine.html

$$$$
S3884 Jatrorrhizine.cdx
csChFnd80/01132616052D

 25 28  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,449)
1903

>  <Formula> (1,449)
C20H20NO4+

>  <MolWeight> (1,449)
338.3771

>  <Cat> (1,449)
S3884

>  <Name> (1,449)
Jatrorrhizine

>  <Synonyms> (1,449)
Neprotin, Yatrorizine

>  <Target> (1,449)
AChR

>  <Form> (1,449)
free base

>  <CAS> (1,449)
3621-38-3

>  <URL> (1,449)
http://selleckchem.com/products/jatrorrhizine.html

$$$$
S3800 Lycorine hydrochloride.cdx
csChFnd80/01132616052D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.7871    2.8003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9973    2.0984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5771    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    4.1968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9973    0.7019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    4.8987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5624    4.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2126    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    2.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    3.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    3.5133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8720    2.5745    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  1  0  0  0
  9 14  1  0  0  0  0
 12 13  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,450)
1904

>  <Formula> (1,450)
C16H18ClNO4

>  <MolWeight> (1,450)
323.77142

>  <Cat> (1,450)
S3800

>  <Name> (1,450)
Lycorine hydrochloride

>  <Synonyms> (1,450)
Galanthidine hydrochloride, Amarylline hydrochloride, Narcissine hydrochloride, Licorine hydrochloride

>  <Target> (1,450)
ADC Cytotoxin,HCV Protease

>  <Form> (1,450)
hydrochloride

>  <CAS> (1,450)
2188-68-3

>  <URL> (1,450)
http://selleckchem.com/products/lycorine-hydrochloride.html

$$$$
S3802 Trigonelline Hydrochloride.cdx
csChFnd80/01132616052D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4322    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    3.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    3.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    1.1689    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,451)
1905

>  <Formula> (1,451)
C7H8ClNO2

>  <MolWeight> (1,451)
173.59692

>  <Cat> (1,451)
S3802

>  <Name> (1,451)
Trigonelline Hydrochloride

>  <Synonyms> (1,451)
Nicotinic acid N-methylbetaine Hydrochloride, Coffearine Hydrochloride, Gynesine Hydrochloride

>  <Target> (1,451)
Bacterial

>  <Form> (1,451)
chloride

>  <CAS> (1,451)
6138-41-6

>  <URL> (1,451)
http://selleckchem.com/products/trigonelline-hydrochloride.html

$$$$
S3804 Alpha-Mangostin.cdx
csChFnd80/01132616052D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8632    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    0.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    2.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    4.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    6.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3493    2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5662    2.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3412    4.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 21  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,452)
1907

>  <Formula> (1,452)
C24H26O6

>  <MolWeight> (1,452)
410.45964

>  <Cat> (1,452)
S3804

>  <Name> (1,452)
Alpha-Mangostin

>  <Synonyms> (1,452)
N/A

>  <Target> (1,452)
Dehydrogenase,STING

>  <Form> (1,452)
free base

>  <CAS> (1,452)
6147-11-1

>  <URL> (1,452)
http://selleckchem.com/products/alpha-mangostin.html

$$$$
S3807 Dehydroandrographolide.cdx
csChFnd80/01132616052D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6568    3.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6568    4.4971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8805    2.3971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4329    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    5.1874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8805    5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    5.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    3.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3568    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    3.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    6.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3133    2.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    7.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1488    8.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2373    7.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    9.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962    8.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    9.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810   10.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    1.6872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  6  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 15  1  1  0  0  0
  8 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,453)
1908

>  <Formula> (1,453)
C20H28O4

>  <MolWeight> (1,453)
332.43392

>  <Cat> (1,453)
S3807

>  <Name> (1,453)
Dehydroandrographolide

>  <Synonyms> (1,453)
N/A

>  <Target> (1,453)
Chloride Channel

>  <Form> (1,453)
free base

>  <CAS> (1,453)
134418-28-3

>  <URL> (1,453)
http://selleckchem.com/products/dehydroandrographolide.html

$$$$
S3808 Mangiferin.cdx
csChFnd80/01132616052D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4961    4.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4961    5.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    3.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7132    6.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3011    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    4.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    2.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9238    4.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    2.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9207    5.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031    5.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    3.5216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1392    3.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377    6.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    4.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    2.1158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3637    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3281    5.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    3.5195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6432    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0895    1.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5691    3.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5682    6.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    2.1114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2015    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
 13  7  1  1  0  0  0
  7 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 19 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  1  0  0  0
 22 28  1  1  0  0  0
 22 26  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,454)
1909

>  <Formula> (1,454)
C19H18O11

>  <MolWeight> (1,454)
422.33962

>  <Cat> (1,454)
S3808

>  <Name> (1,454)
Mangiferin

>  <Synonyms> (1,454)
Alpizarin, Chinomin, Hedysarid

>  <Target> (1,454)
NF-¦ÊB,Nrf2

>  <Form> (1,454)
free base

>  <CAS> (1,454)
4773-96-0

>  <URL> (1,454)
http://selleckchem.com/products/mangiferin.html

$$$$
S3809 Imperatorin.cdx
csChFnd80/01132616052D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.3622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5777    4.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528    4.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808    5.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886    3.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    5.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204    3.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7947    6.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0018    4.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254    6.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0056    5.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2142    3.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,455)
1910

>  <Formula> (1,455)
C16H14O4

>  <MolWeight> (1,455)
270.27996

>  <Cat> (1,455)
S3809

>  <Name> (1,455)
Imperatorin

>  <Synonyms> (1,455)
Ammidin, Marmelosin, Pentosalen, 8-Isoamylenoxypsoralen, 8-Isopentenyloxypsoralene

>  <Target> (1,455)
Calcium Channel

>  <Form> (1,455)
free base

>  <CAS> (1,455)
482-44-0

>  <URL> (1,455)
http://selleckchem.com/products/imperatorin.html

$$$$
S3847 Panaxatriol.cdx
csChFnd80/01132616052D

 38 42  0  0  0  0  0  0  0  0999 V2000
    6.0432    3.4839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1653    4.1465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,456)
1911

>  <Formula> (1,456)
C30H52O4

>  <MolWeight> (1,456)
476.73148

>  <Cat> (1,456)
S3847

>  <Name> (1,456)
Panaxatriol

>  <Synonyms> (1,456)
N/A

>  <Target> (1,456)
Others

>  <Form> (1,456)
free base

>  <CAS> (1,456)
32791-84-7

>  <URL> (1,456)
http://selleckchem.com/products/panaxatriol.html

$$$$
S3915 Gracillin.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,457)
1912

>  <Formula> (1,457)
C45H72O17

>  <MolWeight> (1,457)
885.04298

>  <Cat> (1,457)
S3915

>  <Name> (1,457)
Gracillin

>  <Synonyms> (1,457)
N/A

>  <Target> (1,457)
Others

>  <Form> (1,457)
free base

>  <CAS> (1,457)
19083-00-2

>  <URL> (1,457)
http://selleckchem.com/products/gracillin.html

$$$$
S3916 Macranthoidin B.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,458)
1913

>  <Formula> (1,458)
C65H106O32

>  <MolWeight> (1,458)
1399.51794

>  <Cat> (1,458)
S3916

>  <Name> (1,458)
Macranthoidin B

>  <Synonyms> (1,458)
Macranthoiside I

>  <Target> (1,458)
Others

>  <Form> (1,458)
free base

>  <CAS> (1,458)
136849-88-2

>  <URL> (1,458)
http://selleckchem.com/products/macranthoidin-b.html

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,459)
1915

>  <Formula> (1,459)
C41H68O14

>  <MolWeight> (1,459)
784.97022

>  <Cat> (1,459)
S3901

>  <Name> (1,459)
Astragaloside IV

>  <Synonyms> (1,459)
AST-IV, AS-IV

>  <Target> (1,459)
Akt,ERK,JNK,mTOR,NF-¦ÊB

>  <Form> (1,459)
free base

>  <CAS> (1,459)
84687-43-4

>  <URL> (1,459)
http://selleckchem.com/products/sastragaloside-iv.html

$$$$
S3778 Patchouli alcohol.cdx
csChFnd80/01132616052D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.8974    2.2469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7063    4.1351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2171    1.6063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2324    1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400    3.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368    4.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460    4.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011    0.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    2.5051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8667    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647    1.3982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3043    3.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4005    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101    4.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822    2.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648    1.2439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  1  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  1  0  0  0
  1 17  1  6  0  0  0
  3 18  1  6  0  0  0
M  END
>  <Mol_ID> (1,460)
1916

>  <Formula> (1,460)
C15H26O

>  <MolWeight> (1,460)
222.36634

>  <Cat> (1,460)
S3778

>  <Name> (1,460)
Patchouli alcohol

>  <Synonyms> (1,460)
(-)-Patchouli Alcohol, Patchoulol, Patchouli camphor

>  <Target> (1,460)
Fungal

>  <Form> (1,460)
free base

>  <CAS> (1,460)
5986-55-0

>  <URL> (1,460)
http://selleckchem.com/products/patchouli-alcohol.html

$$$$
S3790 Methyl gallate.cdx
csChFnd80/01132616052D

 13 13  0  0  0  0  0  0  0  0999 V2000
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 10  2  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,461)
1919

>  <Formula> (1,461)
C8H8O5

>  <MolWeight> (1,461)
184.14612

>  <Cat> (1,461)
S3790

>  <Name> (1,461)
Methyl gallate

>  <Synonyms> (1,461)
Methylgallate, Gallic acid methyl ester, Gallicin

>  <Target> (1,461)
Immunology & Inflammation related

>  <Form> (1,461)
free base

>  <CAS> (1,461)
99-24-1

>  <URL> (1,461)
http://selleckchem.com/products/methyl-gallate.html

$$$$
S3794 Palmitic acid.cdx
csChFnd80/01132616052D

 18 17  0  0  0  0  0  0  0  0999 V2000
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,462)
1921

>  <Formula> (1,462)
C16H32O2

>  <MolWeight> (1,462)
256.42408

>  <Cat> (1,462)
S3794

>  <Name> (1,462)
Palmitic acid

>  <Synonyms> (1,462)
hexadecanoic acid, Cetylic acid

>  <Target> (1,462)
Others

>  <Form> (1,462)
free base

>  <CAS> (1,462)
57-10-3

>  <URL> (1,462)
http://selleckchem.com/products/palmitic-acid.html

$$$$

csChFnd80/01132616052D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.5667    2.1112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4445    2.1112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5667    3.5112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7333    2.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4445    3.5112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2223    1.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    1.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889    1.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778    4.7334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1889    3.9112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4446    5.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0000    4.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8778    5.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333    0.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1111    6.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0446    3.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9779    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000    5.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6890    5.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    3.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    4.7111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  9  1  1  0  0  0  0
  1 17  1  6  0  0  0
  2  6  1  0  0  0  0
  2  4  1  6  0  0  0
  5  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  3  1  0  0  0  0
  3 25  1  1  0  0  0
 19  4  1  0  0  0  0
 20  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  8  7  1  0  0  0  0
 15  7  2  0  0  0  0
 23  8  1  0  0  0  0
 13  9  1  0  0  0  0
 12 10  1  0  0  0  0
 10 21  1  1  0  0  0
 11 22  1  6  0  0  0
 11 13  1  0  0  0  0
 16 12  1  0  0  0  0
 18 12  2  0  0  0  0
 13 24  1  6  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,463)
1927

>  <Formula> (1,463)
C20H30O4

>  <MolWeight> (1,463)
334.4498

>  <Cat> (1,463)
S3921

>  <Name> (1,463)
Lathyrol

>  <Synonyms> (1,463)
N/A

>  <Target> (1,463)
Others

>  <Form> (1,463)
free base

>  <CAS> (1,463)
34420-19-4

>  <URL> (1,463)
http://selleckchem.com/products/lathyrol.html

$$$$
S3931 Ginsenoside Rd.cdx
csChFnd80/01132616052D

 69 75  0  0  0  0  0  0  0  0999 V2000
   13.4161    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5923    7.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1667    7.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4161    9.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5923    6.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923    8.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    6.2925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9275    8.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    9.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923   10.6190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8733    9.8628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2069    8.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733    7.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4161    5.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9275    5.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    7.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923   11.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2069   10.3669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0472    9.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    6.2925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5156    4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6164   11.6691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2819    6.3058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6796   13.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9818   11.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3984   12.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    5.6032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2819    7.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8896   13.7749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9793   10.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    4.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490    6.3052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0598    8.4162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0995   13.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8896   15.1720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2815   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515    3.5016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6349    5.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3095   13.7749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0995   15.8706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6796   15.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2792   10.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    4.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515    2.1016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6313    8.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402   10.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3095   15.1720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5194   13.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0995   17.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6758   10.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9010    9.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    3.5013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6389    1.4015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0649    1.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5194   15.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7294   13.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    2.1009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2142    4.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4161    7.2271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    4.9484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733   11.3015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 67  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
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  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 68  1  6  0  0  0
  9 17  1  0  0  0  0
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 11 12  1  0  0  0  0
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 12 69  1  1  0  0  0
 13 20  1  0  0  0  0
 16 22  1  0  0  0  0
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 19 25  1  0  0  0  0
 19 20  1  1  0  0  0
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 26 30  1  0  0  0  0
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 32 27  1  1  0  0  0
 28 33  1  0  0  0  0
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 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 33 39  1  0  0  0  0
 40 34  1  1  0  0  0
 35 41  1  0  0  0  0
 35 42  1  1  0  0  0
 36 43  1  1  0  0  0
 36 41  1  0  0  0  0
 37 44  1  0  0  0  0
 38 45  1  0  0  0  0
 38 46  1  6  0  0  0
 39 47  2  0  0  0  0
 40 48  1  0  0  0  0
 40 49  1  0  0  0  0
 41 50  1  6  0  0  0
 43 51  1  0  0  0  0
 44 52  1  0  0  0  0
 44 53  1  1  0  0  0
 45 54  1  1  0  0  0
 45 52  1  0  0  0  0
 47 55  1  0  0  0  0
 47 56  1  0  0  0  0
 48 57  1  0  0  0  0
 49 58  1  0  0  0  0
 49 59  1  6  0  0  0
 52 60  1  6  0  0  0
 53 61  1  0  0  0  0
 57 62  1  0  0  0  0
 57 63  1  1  0  0  0
 58 64  1  1  0  0  0
 58 62  1  0  0  0  0
 62 65  1  6  0  0  0
 63 66  1  0  0  0  0
 22 21  1  1  0  0  0
M  END
>  <Mol_ID> (1,464)
1928

>  <Formula> (1,464)
C48H82O18

>  <MolWeight> (1,464)
947.15388

>  <Cat> (1,464)
S3931

>  <Name> (1,464)
Ginsenoside Rd

>  <Synonyms> (1,464)
Panaxoside Rd, Sanchinoside Rd

>  <Target> (1,464)
Calcium Channel,COX,NF-¦ÊB,NOS,P450 (e.g. CYP17)

>  <Form> (1,464)
free base

>  <CAS> (1,464)
52705-93-8

>  <URL> (1,464)
http://selleckchem.com/products/ginsenoside-rd.html

$$$$
S3765 Picroside II.cdx
csChFnd80/01132616052D

 38 42  0  0  0  0  0  0  0  0999 V2000
    7.4409    5.8897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2212    7.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0611    6.2926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8450    5.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1992    4.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537    8.1650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0601    7.6958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8484    5.5912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2705    3.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7435    9.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    6.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0931    9.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    7.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    3.4960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0934    8.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4244   11.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4342    9.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2153    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4198    1.3893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8409    1.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4377    8.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7665    6.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.0956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0012    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1114    6.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7874    8.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    5.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1165    5.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1142   10.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2286    4.9051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1821    9.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  4  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  6  0  0  0
  6  7  1  0  0  0  0
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  8 12  1  6  0  0  0
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 10 14  1  0  0  0  0
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 16 12  1  1  0  0  0
 13 15  1  0  0  0  0
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 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 24 30  1  1  0  0  0
 24 28  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 31  2  0  0  0  0
 28 33  1  6  0  0  0
 29 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
  3 37  1  6  0  0  0
  7 38  1  6  0  0  0
M  END
>  <Mol_ID> (1,465)
1929

>  <Formula> (1,465)
C23H28O13

>  <MolWeight> (1,465)
512.46062

>  <Cat> (1,465)
S3765

>  <Name> (1,465)
Picroside II

>  <Synonyms> (1,465)
6-Vanilloylcatalpol, Vanilloyl catalpol

>  <Target> (1,465)
Immunology & Inflammation related

>  <Form> (1,465)
free base

>  <CAS> (1,465)
39012-20-9

>  <URL> (1,465)
http://selleckchem.com/products/picroside-ii.html

$$$$
S4754 Betulin.cdx
csChFnd80/01132616052D

 36 40  0  0  0  0  0  0  0  0999 V2000
    8.4282    6.1017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2409    5.3920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6594    5.4113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7228    7.4919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2602    3.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0340    6.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    4.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6971    6.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8033    4.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745    7.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8250    8.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    3.2728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4719    3.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3422    2.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    5.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8847    5.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3028    9.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877    8.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    3.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0533    1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161    4.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    3.2728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2067    1.8584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1781    6.8691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    2.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
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  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  1  0  0  0
 15 19  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  6  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 24 36  1  6  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 27 31  1  1  0  0  0
 28 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (1,466)
1930

>  <Formula> (1,466)
C30H50O2

>  <MolWeight> (1,466)
442.7168

>  <Cat> (1,466)
S4754

>  <Name> (1,466)
Betulin

>  <Synonyms> (1,466)
betulinol, betuline, betulinic alcohol

>  <Target> (1,466)
Fatty Acid Synthase

>  <Form> (1,466)
free base

>  <CAS> (1,466)
473-98-3

>  <URL> (1,466)
http://selleckchem.com/products/betulin.html

$$$$
S3925 (-)-Epicatechin gallate.cdx
csChFnd80/01132616052D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0625    2.8070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0625    4.1979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2716    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    4.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    4.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    4.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7214    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2127    2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    6.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4792    8.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9166    0.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    6.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928    9.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    8.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1161    6.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928   10.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1168    9.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 18  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 21  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,467)
1931

>  <Formula> (1,467)
C22H18O10

>  <MolWeight> (1,467)
442.37232

>  <Cat> (1,467)
S3925

>  <Name> (1,467)
(-)-Epicatechin gallate

>  <Synonyms> (1,467)
(?)-ECG, (?)-Epicatechin 3-gallate, (?)-Epicatechin-3-O-gallate

>  <Target> (1,467)
COX

>  <Form> (1,467)
free base

>  <CAS> (1,467)
1257-08-5

>  <URL> (1,467)
http://selleckchem.com/products/epicatechin-gallate.html

$$$$
S3926 Forsythin.cdx
csChFnd80/01132616052D

 40 44  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (1,468)
C27H34O11

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534.55226

>  <Cat> (1,468)
S3926

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Forsythin

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Phillyrin

>  <Target> (1,468)
PDE

>  <Form> (1,468)
free base

>  <CAS> (1,468)
487-41-2

>  <URL> (1,468)
http://selleckchem.com/products/forsythin.html

$$$$
S3927 Swertiamarin.cdx
csChFnd80/01132616052D

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1933

>  <Formula> (1,469)
C16H22O10

>  <MolWeight> (1,469)
374.33988

>  <Cat> (1,469)
S3927

>  <Name> (1,469)
Swertiamarin

>  <Synonyms> (1,469)
Swertiamaroside

>  <Target> (1,469)
Others

>  <Form> (1,469)
free base

>  <CAS> (1,469)
17388-39-5

>  <URL> (1,469)
http://selleckchem.com/products/swertiamarin.html

$$$$
S3928 Baccatin ¢ó.cdx
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1934

>  <Formula> (1,470)
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>  <MolWeight> (1,470)
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>  <Cat> (1,470)
S3928

>  <Name> (1,470)
Baccatin ¢ó

>  <Synonyms> (1,470)
N/A

>  <Target> (1,470)
Immunology & Inflammation related

>  <Form> (1,470)
free base

>  <CAS> (1,470)
27548-93-2

>  <URL> (1,470)
http://selleckchem.com/products/Baccatin-iii.html

$$$$
S4797 Nicergoline.cdx
csChFnd80/01132616052D

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>  <Name> (1,471)
Nicergoline

>  <Synonyms> (1,471)
N/A

>  <Target> (1,471)
Adrenergic Receptor

>  <Form> (1,471)
free base

>  <CAS> (1,471)
27848-84-6

>  <URL> (1,471)
http://selleckchem.com/products/nicergoline.html

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KY02111.cdx
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>  <Formula> (1,472)
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KY02111

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>  <Target> (1,472)
Wnt/beta-catenin

>  <Form> (1,472)
free base

>  <CAS> (1,472)
1118807-13-8

>  <URL> (1,472)
http://selleckchem.com/products/ky02111.html

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IPA-3.cdx
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>  <Formula> (1,473)
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>  <Cat> (1,473)
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IPA-3

>  <Synonyms> (1,473)
N/A

>  <Target> (1,473)
PAK

>  <Form> (1,473)
free base

>  <CAS> (1,473)
42521-82-4

>  <URL> (1,473)
http://selleckchem.com/products/ipa-3.html

$$$$
PP2.cdx
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>  <Mol_ID> (1,474)
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>  <Formula> (1,474)
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PP2

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Src

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free base

>  <CAS> (1,474)
172889-27-9

>  <URL> (1,474)
http://selleckchem.com/products/pp2.html

$$$$
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csChFnd80/01132616052D

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>  <Mol_ID> (1,475)
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>  <Formula> (1,475)
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>  <Target> (1,475)
EGFR

>  <Form> (1,475)
free base

>  <CAS> (1,475)
194423-15-9

>  <URL> (1,475)
http://selleckchem.com/products/pd168393.html

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M  END
>  <Mol_ID> (1,476)
1941

>  <Formula> (1,476)
C12H11NOS2

>  <MolWeight> (1,476)
249.35184

>  <Cat> (1,476)
S7153

>  <Name> (1,476)
10058-F4

>  <Synonyms> (1,476)
N/A

>  <Target> (1,476)
Apoptosis related,Autophagy,Myc

>  <Form> (1,476)
free base

>  <CAS> (1,476)
403811-55-2

>  <URL> (1,476)
http://selleckchem.com/products/10058-f4.html

$$$$
Batimastat (BB-94).cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,477)
1942

>  <Formula> (1,477)
C23H31N3O4S2

>  <MolWeight> (1,477)
477.63994

>  <Cat> (1,477)
S7155

>  <Name> (1,477)
Batimastat (BB-94)

>  <Synonyms> (1,477)
N/A

>  <Target> (1,477)
MMP

>  <Form> (1,477)
free base

>  <CAS> (1,477)
130370-60-4

>  <URL> (1,477)
http://selleckchem.com/products/bb-94.html

$$$$
GM6001 (galardin, ilomastat).cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,478)
1943

>  <Formula> (1,478)
C20H28N4O4

>  <MolWeight> (1,478)
388.46072

>  <Cat> (1,478)
S7157

>  <Name> (1,478)
Ilomastat

>  <Synonyms> (1,478)
GM6001, Galardin

>  <Target> (1,478)
MMP

>  <Form> (1,478)
free base

>  <CAS> (1,478)
142880-36-2

>  <URL> (1,478)
http://selleckchem.com/products/gm6001.html

$$$$
EPZ004777.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,479)
1944

>  <Formula> (1,479)
C28H41N7O4

>  <MolWeight> (1,479)
539.66964

>  <Cat> (1,479)
S7353

>  <Name> (1,479)
EPZ004777

>  <Synonyms> (1,479)
N/A

>  <Target> (1,479)
Apoptosis related,DOT1,Histone Methyltransferase

>  <Form> (1,479)
free base

>  <CAS> (1,479)
1338466-77-5

>  <URL> (1,479)
http://selleckchem.com/products/epz004777.html

$$$$
XL888.cdx
csChFnd80/01132616052D

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HSP (HSP90)

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free base

>  <CAS> (1,480)
1149705-71-4

>  <URL> (1,480)
http://selleckchem.com/products/xl888.html

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Src

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free base

>  <CAS> (1,481)
172889-26-8

>  <URL> (1,481)
http://selleckchem.com/products/pp1.html

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>  <Formula> (1,482)
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ATM/ATR

>  <Form> (1,482)
free base

>  <CAS> (1,482)
905973-89-9

>  <URL> (1,482)
http://selleckchem.com/products/cgk-733.html

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>  <Formula> (1,483)
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>  <Name> (1,483)
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N/A

>  <Target> (1,483)
ALK,FLT3,IGF-1R,Serine/threonin kinase

>  <Form> (1,483)
free base

>  <CAS> (1,483)
1032900-25-6

>  <URL> (1,483)
http://selleckchem.com/products/ldk378.html

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CDK

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mesylate

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1231930-82-7

>  <URL> (1,484)
http://selleckchem.com/products/ly2835219.html

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TCID.cdx
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DUB

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30675-13-9

>  <URL> (1,485)
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>  <Target> (1,486)
CDK

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free base

>  <CAS> (1,486)
220036-08-8

>  <URL> (1,486)
http://selleckchem.com/products/nu6027.html

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Autophagy,DUB

>  <Form> (1,487)
free base

>  <CAS> (1,487)
314245-33-5

>  <URL> (1,487)
http://selleckchem.com/products/iu1.html

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304909-07-7

>  <URL> (1,488)
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>  <Mol_ID> (1,489)
1954

>  <Formula> (1,489)
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>  <MolWeight> (1,489)
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>  <Cat> (1,489)
S7206

>  <Name> (1,489)
CNX-2006

>  <Synonyms> (1,489)
N/A

>  <Target> (1,489)
EGFR

>  <Form> (1,489)
free base

>  <CAS> (1,489)
1375465-09-0

>  <URL> (1,489)
http://selleckchem.com/products/cnx-2006.html

$$$$
GZD824.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,490)
1955

>  <Formula> (1,490)
C31H35F3N6O7S2

>  <MolWeight> (1,490)
724.7708096

>  <Cat> (1,490)
S7194

>  <Name> (1,490)
Olverembatinib dimesylate (HQP1351)

>  <Synonyms> (1,490)
GZD824 Dimesylate

>  <Target> (1,490)
Bcr-Abl

>  <Form> (1,490)
Mesylate

>  <CAS> (1,490)
1421783-64-3

>  <URL> (1,490)
http://selleckchem.com/products/gzd824.html

$$$$
LDN-57444.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,491)
1956

>  <Formula> (1,491)
C17H11Cl3N2O3

>  <MolWeight> (1,491)
397.63984

>  <Cat> (1,491)
S7135

>  <Name> (1,491)
LDN-57444

>  <Synonyms> (1,491)
N/A

>  <Target> (1,491)
DUB

>  <Form> (1,491)
free base

>  <CAS> (1,491)
668467-91-2

>  <URL> (1,491)
http://selleckchem.com/products/ldn-57444.html

$$$$
RKI-1447.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,492)
1957

>  <Formula> (1,492)
C16H14N4O2S

>  <MolWeight> (1,492)
326.37296

>  <Cat> (1,492)
S7195

>  <Name> (1,492)
RKI-1447

>  <Synonyms> (1,492)
N/A

>  <Target> (1,492)
ROCK

>  <Form> (1,492)
free base

>  <CAS> (1,492)
1342278-01-6

>  <URL> (1,492)
http://selleckchem.com/products/rki-1447.html

$$$$
AGI5198.cdx
csChFnd80/01132616052D

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 22 26  1  0  0  0  0
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M  END
>  <Mol_ID> (1,493)
1958

>  <Formula> (1,493)
C27H31FN4O2

>  <MolWeight> (1,493)
462.5590432

>  <Cat> (1,493)
S7185

>  <Name> (1,493)
AGI-5198

>  <Synonyms> (1,493)
IDH-C35

>  <Target> (1,493)
Dehydrogenase

>  <Form> (1,493)
free base

>  <CAS> (1,493)
1355326-35-0

>  <URL> (1,493)
http://selleckchem.com/products/agi-5198.html

$$$$
untitled.cdx
csChFnd80/01132616052D

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  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
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 10 11  2  0  0  0  0
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 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
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M  END
>  <Mol_ID> (1,494)
1959

>  <Formula> (1,494)
C24H25ClN6O

>  <MolWeight> (1,494)
448.9479

>  <Cat> (1,494)
S7106

>  <Name> (1,494)
AZD3463

>  <Synonyms> (1,494)
N/A

>  <Target> (1,494)
ALK,Apoptosis related,Autophagy,IGF-1R

>  <Form> (1,494)
free base

>  <CAS> (1,494)
1356962-20-3

>  <URL> (1,494)
http://selleckchem.com/products/azd3463.html

$$$$
P005091(P5091) .cdx
csChFnd80/01132616052D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4032    4.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2745    2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0503    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7479    3.6331    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.1454    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,495)
1960

>  <Formula> (1,495)
C12H7Cl2NO3S2

>  <MolWeight> (1,495)
348.22488

>  <Cat> (1,495)
S7132

>  <Name> (1,495)
P5091 (P005091)

>  <Synonyms> (1,495)
N/A

>  <Target> (1,495)
DUB

>  <Form> (1,495)
free base

>  <CAS> (1,495)
882257-11-6

>  <URL> (1,495)
http://selleckchem.com/products/p5091-p005091.html

$$$$
S3982 Batyl alcohol.cdx
csChFnd80/01132616052D

 24 23  0  0  0  0  0  0  0  0999 V2000
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 11 14  1  0  0  0  0
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 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,496)
1962

>  <Formula> (1,496)
C21H44O3

>  <MolWeight> (1,496)
344.57226

>  <Cat> (1,496)
S3982

>  <Name> (1,496)
Batyl alcohol

>  <Synonyms> (1,496)
Batilol, Stearyl monoglyceride, 1-O-Octadecylglycerol, Batilolum

>  <Target> (1,496)
Immunology & Inflammation related

>  <Form> (1,496)
free base

>  <CAS> (1,496)
544-62-7

>  <URL> (1,496)
http://selleckchem.com/products/batyl-alcohol.html

$$$$
S3908 4'-Demethylpodophyllotoxin.cdx
csChFnd80/01132616052D

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    9.4165    2.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1923    4.9348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1788    9.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  2  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 30  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  6  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  6  0  0  0
 12 20  2  0  0  0  0
 13 21  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 22  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,497)
1966

>  <Formula> (1,497)
C21H20O8

>  <MolWeight> (1,497)
400.3787

>  <Cat> (1,497)
S3908

>  <Name> (1,497)
4'-Demethylpodophyllotoxin

>  <Synonyms> (1,497)
N/A

>  <Target> (1,497)
Others

>  <Form> (1,497)
free base

>  <CAS> (1,497)
40505-27-9

>  <URL> (1,497)
http://selleckchem.com/products/4-demethylpodophyllotoxin.html

$$$$
S3922 (-)-epigallocatechin.cdx
csChFnd80/01132616052D

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.0591    4.1896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9088    4.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,498)
1969

>  <Formula> (1,498)
C15H14O7

>  <MolWeight> (1,498)
306.26746

>  <Cat> (1,498)
S3922

>  <Name> (1,498)
(-)-epigallocatechin

>  <Synonyms> (1,498)
N/A

>  <Target> (1,498)
Beta Amyloid

>  <Form> (1,498)
free base

>  <CAS> (1,498)
970-74-1

>  <URL> (1,498)
http://selleckchem.com/products/neg-rotation-epigallocatechin.html

$$$$
S3923 Ginsenoside Rg1.cdx
csChFnd80/01132616052D

 59 64  0  0  0  0  0  0  0  0999 V2000
    4.8233   10.3438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6045    9.6825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2386   10.3438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0421   11.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5115   16.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9989    9.6156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1690   10.7005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3027   13.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5662   10.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9905    8.2409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8429    7.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6045    6.8437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9183    5.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7421    3.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386    3.4600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7399    2.1245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1787    2.0853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3437    4.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    1.4196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4963    1.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466    1.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5019   17.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7191   18.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2753   18.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4668   15.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 41  1  6  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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 15 44  1  6  0  0  0
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 16 23  1  0  0  0  0
 17 21  1  0  0  0  0
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 19 20  1  1  0  0  0
 21 25  1  1  0  0  0
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 24 27  1  0  0  0  0
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 28 26  1  1  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  6  0  0  0
 32 56  2  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  1  0  0  0
 34 38  1  1  0  0  0
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 37 40  1  0  0  0  0
 45 44  1  1  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  6  0  0  0
 48 51  1  0  0  0  0
 48 52  1  1  0  0  0
 49 53  1  1  0  0  0
 49 51  1  0  0  0  0
 51 54  1  6  0  0  0
 52 55  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
M  END
>  <Mol_ID> (1,499)
1970

>  <Formula> (1,499)
C42H72O14

>  <MolWeight> (1,499)
801.01268

>  <Cat> (1,499)
S3923

>  <Name> (1,499)
Ginsenoside Rg1

>  <Synonyms> (1,499)
Ginsenoside A2, Panaxoside A, Panaxoside Rg1, Sanchinoside C1, Sanchinoside Rg1

>  <Target> (1,499)
Beta Amyloid,NF-¦ÊB

>  <Form> (1,499)
free base

>  <CAS> (1,499)
22427-39-0

>  <URL> (1,499)
http://selleckchem.com/products/ginsenoside-rg1.html

$$$$
S3924 Ginsenoside Rb1.cdx
csChFnd80/01132616052D

 81 88  0  0  0  0  0  0  0  0999 V2000
   13.1660    8.6148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3997    7.8581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9531    7.9204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1660   10.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6332    8.6148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3997    6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3997    9.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9531    6.5103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7197    8.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4889    7.9204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2762    5.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914   10.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4351   16.9790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7970   16.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0411   17.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8278   12.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6253   10.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629    4.1573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6963    2.1666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2762    8.6148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4889   10.6984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4491   18.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0027   16.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430    3.4315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6078    1.3892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8679    1.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2307   16.8945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3430    2.0215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1717    4.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4761   16.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2399   18.2652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1717    1.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6380   16.8821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4418   18.9717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0372   18.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6209   18.2882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.8085   16.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4658   20.3715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7919   18.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0190   16.7584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1660    7.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9841    5.2975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6023   11.0822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1005   11.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 78  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 79  1  6  0  0  0
  9 17  1  0  0  0  0
 11 18  1  1  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 12 80  1  1  0  0  0
 13 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 81  1  6  0  0  0
 21 25  1  1  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  6  0  0  0
 29 25  1  1  0  0  0
 30 26  1  1  0  0  0
 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  6  0  0  0
 32 38  1  0  0  0  0
 33 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 41  1  0  0  0  0
 35 42  1  6  0  0  0
 36 43  2  0  0  0  0
 44 37  1  1  0  0  0
 38 45  1  0  0  0  0
 38 46  1  1  0  0  0
 39 47  1  1  0  0  0
 39 45  1  0  0  0  0
 40 48  1  0  0  0  0
 40 49  1  1  0  0  0
 41 50  1  1  0  0  0
 41 48  1  0  0  0  0
 43 51  1  0  0  0  0
 43 52  1  0  0  0  0
 44 53  1  0  0  0  0
 44 54  1  0  0  0  0
 45 55  1  6  0  0  0
 47 56  1  0  0  0  0
 48 57  1  6  0  0  0
 49 58  1  0  0  0  0
 53 59  1  0  0  0  0
 54 60  1  0  0  0  0
 54 61  1  6  0  0  0
 62 58  1  1  0  0  0
 59 63  1  0  0  0  0
 59 64  1  1  0  0  0
 60 65  1  1  0  0  0
 60 63  1  0  0  0  0
 62 66  1  0  0  0  0
 62 67  1  0  0  0  0
 63 68  1  6  0  0  0
 64 69  1  0  0  0  0
 66 70  1  0  0  0  0
 67 71  1  0  0  0  0
 67 72  1  6  0  0  0
 70 73  1  0  0  0  0
 70 74  1  1  0  0  0
 71 75  1  1  0  0  0
 71 73  1  0  0  0  0
 73 76  1  6  0  0  0
 74 77  1  0  0  0  0
M  END
>  <Mol_ID> (1,500)
1971

>  <Formula> (1,500)
C54H92O23

>  <MolWeight> (1,500)
1109.29448

>  <Cat> (1,500)
S3924

>  <Name> (1,500)
Ginsenoside Rb1

>  <Synonyms> (1,500)
Gypenoside ¢ó

>  <Target> (1,500)
ATPase,IFN,IRAK,NF-¦ÊB,NOS,TLR,TNF-alpha

>  <Form> (1,500)
free base

>  <CAS> (1,500)
41753-43-9

>  <URL> (1,500)
http://selleckchem.com/products/ginsenoside-rb1.html

$$$$
4'-Demethylepipodophyllotoxin.cdx
csChFnd80/01132616052D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.5927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0041    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0041    7.6927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    8.3927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3356    5.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1585    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3356    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    9.0927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1628    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667    4.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    8.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    5.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9 14  1  6  0  0  0
  7 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 11 26  2  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  2  1  0  0  0  0
 10 30  1  1  0  0  0
  8 31  1  1  0  0  0
M  END
>  <Mol_ID> (1,501)
1972

>  <Formula> (1,501)
C21H20O8

>  <MolWeight> (1,501)
400.3787

>  <Cat> (1,501)
S2254

>  <Name> (1,501)
4-Demethylepipodophyllotoxin(NSC-122819,VM-26)

>  <Synonyms> (1,501)
DMEP

>  <Target> (1,501)
Microtubule Associated

>  <Form> (1,501)
free base

>  <CAS> (1,501)
6559-91-7

>  <URL> (1,501)
http://selleckchem.com/products/4-Demethylepipodophyllotoxin.html

$$$$
S3868 Harmine.cdx
csChFnd80/01132616052D

 16 18  0  0  0  0  0  0  0  0999 V2000
    6.3186    2.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    3.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238    2.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    0.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4312    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4198    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1355    2.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    0.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,502)
1978

>  <Formula> (1,502)
C13H12N2O

>  <MolWeight> (1,502)
212.24718

>  <Cat> (1,502)
S3868

>  <Name> (1,502)
Harmine

>  <Synonyms> (1,502)
Telepathine

>  <Target> (1,502)
MAO,PPAR

>  <Form> (1,502)
free base

>  <CAS> (1,502)
442-51-3

>  <URL> (1,502)
http://selleckchem.com/products/harmine.html

$$$$
S3869 Methyl protocatechuate.cdx
csChFnd80/01132616052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6226    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    2.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450    2.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203    2.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636    2.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,503)
1979

>  <Formula> (1,503)
C8H8O4

>  <MolWeight> (1,503)
168.14672

>  <Cat> (1,503)
S3869

>  <Name> (1,503)
Methyl protocatechuate

>  <Synonyms> (1,503)
Methyl 3,4-dihydroxybenzoate; 3,4-Dihydroxybenzoic acid methyl ester; Protocatechuic Acid Methyl Ester

>  <Target> (1,503)
Others

>  <Form> (1,503)
free base

>  <CAS> (1,503)
2150-43-8

>  <URL> (1,503)
http://selleckchem.com/products/methyl-protocatechuate.html

$$$$
S3870 D-Pinitol.cdx
csChFnd80/01132616052D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4229    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.7977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6390    2.8002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4229    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.1982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    4.1974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8514    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.8988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0019    4.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    6.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  7 12  1  6  0  0  0
  7 10  1  0  0  0  0
 10 13  1  1  0  0  0
M  END
>  <Mol_ID> (1,504)
1980

>  <Formula> (1,504)
C7H14O6

>  <MolWeight> (1,504)
194.18246

>  <Cat> (1,504)
S3870

>  <Name> (1,504)
D-Pinitol

>  <Synonyms> (1,504)
Methylinositol, Pinitol, 3-O-Methyl-D-chiro-inositol, D-(+)-Pinitol, Inzitol

>  <Target> (1,504)
Influenza Virus

>  <Form> (1,504)
free base

>  <CAS> (1,504)
10284-63-6

>  <URL> (1,504)
http://selleckchem.com/products/d-pinitol.html

$$$$
S3849 D-Galactose.cdx
csChFnd80/01132616052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (1,505)
1981

>  <Formula> (1,505)
C6H12O6

>  <MolWeight> (1,505)
180.15588

>  <Cat> (1,505)
S3849

>  <Name> (1,505)
D-Galactose

>  <Synonyms> (1,505)
D-Galactopyranose, D-(+)-Galactose

>  <Target> (1,505)
Others

>  <Form> (1,505)
free base

>  <CAS> (1,505)
59-23-4

>  <URL> (1,505)
http://selleckchem.com/products/d-galactose.html

$$$$
S3850 Glucosamine sulfate.cdx
csChFnd80/01132616052D

 17 15  0  0  0  0  0  0  0  0999 V2000
    3.9139    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.1413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.1413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  6  0  0  0
  7 10  1  0  0  0  0
  7 11  1  6  0  0  0
  8 12  1  0  0  0  0
  8 13  1  6  0  0  0
 10 14  1  0  0  0  0
 10 15  1  1  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,506)
1982

>  <Formula> (1,506)
C6H15NO9S

>  <MolWeight> (1,506)
277.2496

>  <Cat> (1,506)
S3850

>  <Name> (1,506)
Glucosamine sulfate

>  <Synonyms> (1,506)
D-Glucosaminesulfate, D-Glucosamine sulphate

>  <Target> (1,506)
Others

>  <Form> (1,506)
sulfate

>  <CAS> (1,506)
29031-19-4

>  <URL> (1,506)
http://selleckchem.com/products/glucosamine-sulfate.html

$$$$
S3851 Camphor.cdx
csChFnd80/01132616052D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6529    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,507)
1983

>  <Formula> (1,507)
C10H16O

>  <MolWeight> (1,507)
152.23344

>  <Cat> (1,507)
S3851

>  <Name> (1,507)
Camphor

>  <Synonyms> (1,507)
2-Bornanone, Bornan-2-one, 2-Camphanone, Formosa

>  <Target> (1,507)
TRP Channel

>  <Form> (1,507)
free base

>  <CAS> (1,507)
76-22-2

>  <URL> (1,507)
http://selleckchem.com/products/camphor.html

$$$$
S3856 Allantoin.cdx
csChFnd80/01132616052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6434    0.7015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9245    0.1443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.0015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573    1.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597    2.3948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468    3.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2505    1.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,508)
1986

>  <Formula> (1,508)
C4H6N4O3

>  <MolWeight> (1,508)
158.11544

>  <Cat> (1,508)
S3856

>  <Name> (1,508)
Allantoin

>  <Synonyms> (1,508)
Glyoxyldiureide, 5-Ureidohydantoin

>  <Target> (1,508)
Others

>  <Form> (1,508)
free base

>  <CAS> (1,508)
97-59-6

>  <URL> (1,508)
http://selleckchem.com/products/allantoin.html

$$$$
S3857 4-Hydroxybenzyl alcohol.cdx
csChFnd80/01132616052D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2185    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    5.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660    6.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,509)
1987

>  <Formula> (1,509)
C7H8O2

>  <MolWeight> (1,509)
124.13722

>  <Cat> (1,509)
S3857

>  <Name> (1,509)
4-Hydroxybenzyl alcohol

>  <Synonyms> (1,509)
P-Methylolphenol, 4-Methylolphenol

>  <Target> (1,509)
Apoptosis related

>  <Form> (1,509)
free base

>  <CAS> (1,509)
623-05-2

>  <URL> (1,509)
http://selleckchem.com/products/4-hydroxybenzyl-alcohol.html

$$$$
S3894 Cycloastragenol.cdx
csChFnd80/01132616052D

 38 43  0  0  0  0  0  0  0  0999 V2000
    1.2084    3.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    2.0995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4209    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.0995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6332    3.4995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4209    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    1.3995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0582    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    3.4995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8457    4.1995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2707    4.1995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2707    5.5995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0582    6.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6021    3.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4250    4.8995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6021    6.0320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2357    6.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3406    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8202    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226    0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    0.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    4.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2761    7.9910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5453    7.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4998    8.4238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8207    9.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4466    9.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8894    8.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0597    9.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7192    6.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2790    8.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    4.8995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9544    6.3944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9120    8.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 12 18  1  1  0  0  0
  2 19  1  1  0  0  0
  7 20  1  6  0  0  0
 11 21  1  6  0  0  0
 16 22  1  1  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 10 25  1  1  0  0  0
  5 25  1  1  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 28 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
  4 35  1  6  0  0  0
  9 36  1  1  0  0  0
 17 37  1  6  0  0  0
 26 38  1  1  0  0  0
M  END
>  <Mol_ID> (1,510)
1990

>  <Formula> (1,510)
C30H50O5

>  <MolWeight> (1,510)
490.715

>  <Cat> (1,510)
S3894

>  <Name> (1,510)
Cycloastragenol

>  <Synonyms> (1,510)
CAG, TA-65, Cyclogalegigenin, Astramembrangenin

>  <Target> (1,510)
Telomerase

>  <Form> (1,510)
free base

>  <CAS> (1,510)
84605-18-5

>  <URL> (1,510)
http://selleckchem.com/products/cycloastragenol.html

$$$$
S3895 Sophoridine.cdx
csChFnd80/01132616052D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4421    2.1222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6631    2.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2211    2.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4421    0.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    4.2239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8842    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    4.9256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    4.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    6.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    6.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    7.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    7.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    3.3227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.6030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    1.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    5.4863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  1  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,511)
1991

>  <Formula> (1,511)
C15H24N2O

>  <MolWeight> (1,511)
248.36386

>  <Cat> (1,511)
S3895

>  <Name> (1,511)
Sophoridine

>  <Synonyms> (1,511)
5-Epidihydrosophocarpine, Dihydro-5-episophocarpine

>  <Target> (1,511)
Apoptosis related

>  <Form> (1,511)
free base

>  <CAS> (1,511)
6882-68-4

>  <URL> (1,511)
http://selleckchem.com/products/sophoridine.html

$$$$
S3896 DACH-BOC.cdx
csChFnd80/01132616052D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  3  2  1  6  0  0  0
  7  3  1  0  0  0  0
  9  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  8  1  1  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,512)
1992

>  <Formula> (1,512)
C11H22N2O2

>  <MolWeight> (1,512)
214.30458

>  <Cat> (1,512)
S3896

>  <Name> (1,512)
(1R,2R)-trans-N-Boc-1,2-cyclohexanediamine

>  <Synonyms> (1,512)
N/A

>  <Target> (1,512)
Others

>  <Form> (1,512)
free base

>  <CAS> (1,512)
146504-07-6

>  <URL> (1,512)
http://selleckchem.com/products/1r-2r-trans-n-boc-1-2-cyclohexanediamine.html

$$$$
S3897 (-)-Arctigenin.cdx
csChFnd80/01132616052D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.3586    2.1648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9538    2.1536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1716    3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8030    0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1222    3.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5637    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1366    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3785    4.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1500    1.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9011    4.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7736    4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5453    1.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801    1.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073    4.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3645    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5817    5.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    2.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    0.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7570    2.7657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9744    5.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581    2.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323    0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,513)
1993

>  <Formula> (1,513)
C21H24O6

>  <MolWeight> (1,513)
372.41166

>  <Cat> (1,513)
S3897

>  <Name> (1,513)
(-)-Arctigenin

>  <Synonyms> (1,513)
N/A

>  <Target> (1,513)
Influenza Virus

>  <Form> (1,513)
free base

>  <CAS> (1,513)
7770-78-7

>  <URL> (1,513)
http://selleckchem.com/products/neg-rotation-arctigenin.html

$$$$
S3898 Hydroxy Camptothecine.cdx
csChFnd80/01132616052D

 27 31  0  0  0  0  0  0  0  0999 V2000
    9.4336    2.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2459    4.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0378    1.7141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0787    3.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6639    5.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6272    3.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4145    1.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6854    1.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1416    0.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4700    4.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2868    5.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4702    6.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2092    2.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9847    0.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3226    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1172    4.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4255    6.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280    6.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    4.0681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    6.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    4.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    6.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456    6.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    4.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  3  9  1  1  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,514)
1994

>  <Formula> (1,514)
C20H16N2O5

>  <MolWeight> (1,514)
364.35144

>  <Cat> (1,514)
S3898

>  <Name> (1,514)
Hydroxy Camptothecine

>  <Synonyms> (1,514)
10-Hydroxycamptothecin, Hydroxycamptothecine

>  <Target> (1,514)
Topoisomerase

>  <Form> (1,514)
free base

>  <CAS> (1,514)
64439-81-2

>  <URL> (1,514)
http://selleckchem.com/products/hydroxy-camptothecine.html

$$$$
S3899 Hederagenin.cdx
csChFnd80/01132616052D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.2610    5.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2610    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    4.3763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4851    4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2765    3.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851    7.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0731    7.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    5.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0731    2.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    6.4385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4851    8.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    4.3763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8698    2.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    7.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8762    5.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    2.9723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4272    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    5.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    8.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8453    4.3763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1771    6.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9889   10.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4031   10.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    2.2730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2239    4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    2.9723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7277    1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6587    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5004    5.7441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    3.6820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    1.6867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 35  1  1  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 36  1  6  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  1  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 23  1  0  0  0  0
 20 28  1  0  0  0  0
 20 37  1  6  0  0  0
 21 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  6  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  1  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,515)
1995

>  <Formula> (1,515)
C30H48O4

>  <MolWeight> (1,515)
472.69972

>  <Cat> (1,515)
S3899

>  <Name> (1,515)
Hederagenin

>  <Synonyms> (1,515)
Caulosapogenin, Hederagenol, Hederagenic acid, Astrantiagenin E

>  <Target> (1,515)
COX,NF-¦ÊB,NOS

>  <Form> (1,515)
free base

>  <CAS> (1,515)
465-99-6

>  <URL> (1,515)
http://selleckchem.com/products/hederagenin.html

$$$$
S3900 Betulonic acid.cdx
csChFnd80/01132616052D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.2865    4.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0721    3.4288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6433    3.4288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7153    5.5362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5010    6.2327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2865    5.5541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8576    4.1254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6433    2.0180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4288    1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8045    7.6079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1261    5.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5010    3.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    2.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7153    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7689    6.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    6.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    5.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1796    7.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8936    8.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6976    7.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3401    9.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2865    2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9834    4.5897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    4.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    4.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    0.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5186    8.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    0.6608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    2.7502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    4.8397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2865    6.9471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
 12  1  1  0  0  0  0
  1 27  1  6  0  0  0
  7  2  1  0  0  0  0
 13  2  1  0  0  0  0
  2 29  1  1  0  0  0
  3  7  1  0  0  0  0
 18  3  1  0  0  0  0
  3 30  1  1  0  0  0
  3  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 11  1  1  0  0  0
 15  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
 10  5  1  0  0  0  0
  5 36  1  6  0  0  0
 17  6  1  0  0  0  0
  6 37  1  1  0  0  0
  7 35  1  6  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9  8  1  0  0  0  0
  8 34  1  6  0  0  0
 16  9  1  0  0  0  0
 31  9  1  0  0  0  0
 32  9  1  0  0  0  0
 21 10  1  0  0  0  0
 10 22  1  6  0  0  0
 24 11  2  0  0  0  0
 28 11  1  0  0  0  0
 14 12  1  0  0  0  0
 20 13  1  0  0  0  0
 15 21  1  0  0  0  0
 25 16  2  0  0  0  0
 23 16  1  0  0  0  0
 19 17  1  0  0  0  0
 23 18  1  0  0  0  0
 26 22  2  0  0  0  0
 33 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,516)
1996

>  <Formula> (1,516)
C30H46O3

>  <MolWeight> (1,516)
454.68444

>  <Cat> (1,516)
S3900

>  <Name> (1,516)
Betulonic acid

>  <Synonyms> (1,516)
Liquidambaric acid

>  <Target> (1,516)
Others

>  <Form> (1,516)
free base

>  <CAS> (1,516)
4481-62-3

>  <URL> (1,516)
http://selleckchem.com/products/betulonic-acid.html

$$$$
S3902 Ursonic acid.cdx
csChFnd80/01132616052D

 36 40  0  0  0  0  0  0  0  0999 V2000
    7.3088    5.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    4.1066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0606    3.4192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5210    6.2233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6364    3.4192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7330    5.5359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8484    4.1248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6364    2.0081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4242    1.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    6.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5652    4.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5210    7.6526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5210    3.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    5.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7330    4.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    4.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    1.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9452    6.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    3.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0225    3.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7330    8.3580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9452    7.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    2.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9583    4.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    4.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    4.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3269    8.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7330    9.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5028    4.8303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
 10  1  2  0  0  0  0
  3  2  1  0  0  0  0
 13  2  1  0  0  0  0
  2 26  1  6  0  0  0
 14  3  1  0  0  0  0
  3 28  1  1  0  0  0
  3  7  1  0  0  0  0
  6  4  1  0  0  0  0
 12  4  1  0  0  0  0
  4 34  1  1  0  0  0
  5  7  1  0  0  0  0
  8  5  1  0  0  0  0
 18  5  1  0  0  0  0
  5 29  1  1  0  0  0
  6 11  1  1  0  0  0
 16  6  1  0  0  0  0
 20  6  1  0  0  0  0
  7 15  1  0  0  0  0
  7 36  1  6  0  0  0
  9  8  1  0  0  0  0
  8 35  1  6  0  0  0
 19  8  1  0  0  0  0
 30  9  1  0  0  0  0
 31  9  1  0  0  0  0
 17  9  1  0  0  0  0
 15 10  1  0  0  0  0
 22 11  2  0  0  0  0
 27 11  1  0  0  0  0
 23 12  1  0  0  0  0
 12 32  1  1  0  0  0
 13 16  1  0  0  0  0
 19 14  1  0  0  0  0
 17 21  1  0  0  0  0
 25 17  2  0  0  0  0
 21 18  1  0  0  0  0
 24 20  1  0  0  0  0
 24 23  1  0  0  0  0
 23 33  1  6  0  0  0
M  END
>  <Mol_ID> (1,517)
1997

>  <Formula> (1,517)
C30H46O3

>  <MolWeight> (1,517)
454.68444

>  <Cat> (1,517)
S3902

>  <Name> (1,517)
Ursonic acid

>  <Synonyms> (1,517)
Prunol, Malol, beta-Ursolic acid, NSC4060, CCRIS 7123, TOS-BB-0966, 3-beta-hydroxyurs-12-en-28-oic acid

>  <Target> (1,517)
Others

>  <Form> (1,517)
free base

>  <CAS> (1,517)
6246-46-4

>  <URL> (1,517)
http://selleckchem.com/products/ursonic-acid.html

$$$$
S3903 Lycorine.cdx
csChFnd80/01132616052D

 23 27  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 13 20  1  1  0  0  0
 16 21  1  1  0  0  0
 17 22  1  6  0  0  0
 12 23  1  6  0  0  0
M  END
>  <Mol_ID> (1,518)
1998

>  <Formula> (1,518)
C16H17NO4

>  <MolWeight> (1,518)
287.31048

>  <Cat> (1,518)
S3903

>  <Name> (1,518)
Lycorine

>  <Synonyms> (1,518)
Galanthidine, Amarylline, Narcissine, Licorine, Belamarine

>  <Target> (1,518)
AChR

>  <Form> (1,518)
free base

>  <CAS> (1,518)
476-28-8

>  <URL> (1,518)
http://selleckchem.com/products/lycorine.html

$$$$
S3904 Isoimperatorin.cdx
csChFnd80/01132616052D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.3211    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968    2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    4.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    0.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981    2.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5041    4.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483    2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981    0.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6998    4.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8995    4.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2469    0.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1312    4.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9013    6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,519)
1999

>  <Formula> (1,519)
C16H14O4

>  <MolWeight> (1,519)
270.27996

>  <Cat> (1,519)
S3904

>  <Name> (1,519)
Isoimperatorin

>  <Synonyms> (1,519)
N/A

>  <Target> (1,519)
AChR

>  <Form> (1,519)
free base

>  <CAS> (1,519)
482-45-1

>  <URL> (1,519)
http://selleckchem.com/products/isoimperatorin.html

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/01132616052D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.3124    5.1121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5002    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1010    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3124    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    4.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    3.0031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8896    5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    5.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    7.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    6.4922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3124    2.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    2.3013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6782    4.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    7.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3500    7.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    1.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124    3.7121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  1  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 14  1  6  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
  1 25  1  1  0  0  0
M  END
>  <Mol_ID> (1,520)
2000

>  <Formula> (1,520)
C20H30O3

>  <MolWeight> (1,520)
318.4504

>  <Cat> (1,520)
S3905

>  <Name> (1,520)
Iso-Steviol

>  <Synonyms> (1,520)
N/A

>  <Target> (1,520)
Others

>  <Form> (1,520)
free base

>  <CAS> (1,520)
27975-19-5

>  <URL> (1,520)
http://selleckchem.com/products/iso-steviol.html

$$$$
S3876 Indigo.cdx
csChFnd80/01132616052D

 20 23  0  0  0  0  0  0  0  0999 V2000
    5.9793    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8022    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8022    3.5967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3695    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3461    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3461    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5585    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5585    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 12  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,521)
2001

>  <Formula> (1,521)
C16H10N2O2

>  <MolWeight> (1,521)
262.2628

>  <Cat> (1,521)
S3876

>  <Name> (1,521)
Indigo

>  <Synonyms> (1,521)
Indigotin

>  <Target> (1,521)
Dyes

>  <Form> (1,521)
free base

>  <CAS> (1,521)
482-89-3

>  <URL> (1,521)
http://selleckchem.com/products/indigo.html

$$$$
S4761 Thymoquinone.cdx
csChFnd80/01132616052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 10  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,522)
2002

>  <Formula> (1,522)
C10H12O2

>  <MolWeight> (1,522)
164.20108

>  <Cat> (1,522)
S4761

>  <Name> (1,522)
Thymoquinone

>  <Synonyms> (1,522)
N/A

>  <Target> (1,522)
Immunology & Inflammation related

>  <Form> (1,522)
free base

>  <CAS> (1,522)
490-91-5

>  <URL> (1,522)
http://selleckchem.com/products/thymoquinone.html

$$$$
S3818 Tectoridin.cdx
csChFnd80/01132616052D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.4232    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4232    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    1.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8441    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8441    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    5.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    5.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    1.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0610    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    4.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873    2.0471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0610    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2715    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063    3.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705    1.3880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2715    6.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4947    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    4.1641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1853    2.0978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3261    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4947    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853    3.4732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4338    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6928    6.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    4.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 16 13  1  1  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  6  0  0  0
 22 27  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  6  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,523)
2004

>  <Formula> (1,523)
C22H22O11

>  <MolWeight> (1,523)
462.40348

>  <Cat> (1,523)
S3818

>  <Name> (1,523)
Tectoridin

>  <Synonyms> (1,523)
Shekanin

>  <Target> (1,523)
Others

>  <Form> (1,523)
free base

>  <CAS> (1,523)
611-40-5

>  <URL> (1,523)
http://selleckchem.com/products/tectoridin.html

$$$$
S4779 Menadiol Diacetate.cdx
csChFnd80/01132616052D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4206    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    6.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049    6.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    3.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    5.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    7.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    4.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    2.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386    8.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    3.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    7.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386    9.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    2.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,524)
2009

>  <Formula> (1,524)
C15H14O4

>  <MolWeight> (1,524)
258.26926

>  <Cat> (1,524)
S4779

>  <Name> (1,524)
Menadiol Diacetate

>  <Synonyms> (1,524)
Vitamin K4, Acetomenaphthone, Kapilin

>  <Target> (1,524)
Vitamin

>  <Form> (1,524)
free base

>  <CAS> (1,524)
573-20-6

>  <URL> (1,524)
http://selleckchem.com/products/menadiol-diacetate.html

$$$$
S4781 Xanthoxyline.cdx
csChFnd80/01132616052D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,525)
2011

>  <Formula> (1,525)
C10H12O4

>  <MolWeight> (1,525)
196.19988

>  <Cat> (1,525)
S4781

>  <Name> (1,525)
Xanthoxyline

>  <Synonyms> (1,525)
Brevifolin

>  <Target> (1,525)
Fungal

>  <Form> (1,525)
free base

>  <CAS> (1,525)
90-24-4

>  <URL> (1,525)
http://selleckchem.com/products/xanthoxyline.html

$$$$
S4783 Benzyl isothiocyanate.cdx
csChFnd80/01132616052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4162    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    2.1266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514    2.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    3.5278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,526)
2013

>  <Formula> (1,526)
C8H7NS

>  <MolWeight> (1,526)
149.21288

>  <Cat> (1,526)
S4783

>  <Name> (1,526)
Benzyl isothiocyanate

>  <Synonyms> (1,526)
Benzoylthiocarbimide, Isothiocyanic Acid Benzoyl Ester

>  <Target> (1,526)
Antibiotics

>  <Form> (1,526)
free base

>  <CAS> (1,526)
622-78-6

>  <URL> (1,526)
http://selleckchem.com/products/benzyl-isothiocyanate.html

$$$$
S4785 Nicotinamide N-oxide.cdx
csChFnd80/01132616052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4179    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    4.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    3.4874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    5.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,527)
2015

>  <Formula> (1,527)
C6H6N2O2

>  <MolWeight> (1,527)
138.12404

>  <Cat> (1,527)
S4785

>  <Name> (1,527)
Nicotinamide N-oxide

>  <Synonyms> (1,527)
Nicotinamide 1-oxide, 1-oxynicotinamide, 1-Oxy-nicotinamide

>  <Target> (1,527)
CXCR

>  <Form> (1,527)
free base

>  <CAS> (1,527)
1986-81-8

>  <URL> (1,527)
http://selleckchem.com/products/nicotinamide-n-oxide.html

$$$$
S4787 Methyl syringate.cdx
csChFnd80/01132616052D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,528)
2016

>  <Formula> (1,528)
C10H12O5

>  <MolWeight> (1,528)
212.19928

>  <Cat> (1,528)
S4787

>  <Name> (1,528)
Methyl syringate

>  <Synonyms> (1,528)
Syringic Acid Methyl Ester

>  <Target> (1,528)
TRP Channel

>  <Form> (1,528)
free base

>  <CAS> (1,528)
884-35-5

>  <URL> (1,528)
http://selleckchem.com/products/methyl-syringate.html

$$$$
S4769 L-5-Hydroxytryptophan.cdx
csChFnd80/01132616052D

 16 17  0  0  0  0  0  0  0  0999 V2000
    7.1392    5.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7668    3.1499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7768    4.1398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4064    3.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9691    2.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879    1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9612    0.2585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1492    6.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    5.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 13  1  0  0  0  0
  8 13  1  0  0  0  0
  1 14  2  0  0  0  0
  1 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,529)
2017

>  <Formula> (1,529)
C11H12N2O3

>  <MolWeight> (1,529)
220.22458

>  <Cat> (1,529)
S4769

>  <Name> (1,529)
L-5-Hydroxytryptophan

>  <Synonyms> (1,529)
L-oxitriptan

>  <Target> (1,529)
Others

>  <Form> (1,529)
free base

>  <CAS> (1,529)
4350-09-8

>  <URL> (1,529)
http://selleckchem.com/products/l-5-hydroxytryptophan.html

$$$$
S4771 ¦Â-thujaplicin.cdx
csChFnd80/01132616052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5490    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472    4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    5.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    4.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    5.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    6.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,530)
2018

>  <Formula> (1,530)
C10H12O2

>  <MolWeight> (1,530)
164.20108

>  <Cat> (1,530)
S4771

>  <Name> (1,530)
¦Â-thujaplicin

>  <Synonyms> (1,530)
Hinokitiol, 4-Isopropyltropolone

>  <Target> (1,530)
DNA Methyltransferase

>  <Form> (1,530)
free base

>  <CAS> (1,530)
499-44-5

>  <URL> (1,530)
http://selleckchem.com/products/beta-thujaplicin.html

$$$$
S4772 alpha-Asarone.cdx
csChFnd80/01132616052D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,531)
2019

>  <Formula> (1,531)
C12H16O3

>  <MolWeight> (1,531)
208.25364

>  <Cat> (1,531)
S4772

>  <Name> (1,531)
alpha-Asarone

>  <Synonyms> (1,531)
trans-Asarone

>  <Target> (1,531)
GABA Receptor

>  <Form> (1,531)
free base

>  <CAS> (1,531)
2883-98-9

>  <URL> (1,531)
http://selleckchem.com/products/alpha-asarone.html

$$$$
S4777 Plumbagin.cdx
csChFnd80/01132616052D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,532)
2022

>  <Formula> (1,532)
C11H8O3

>  <MolWeight> (1,532)
188.17942

>  <Cat> (1,532)
S4777

>  <Name> (1,532)
Plumbagin

>  <Synonyms> (1,532)
Plumbagine, Plumbaein, Plumbagone

>  <Target> (1,532)
Apoptosis related

>  <Form> (1,532)
free base

>  <CAS> (1,532)
481-42-5

>  <URL> (1,532)
http://selleckchem.com/products/plumbagin.html

$$$$
S4799 Indole-3-acetic acid.cdx
csChFnd80/01132616052D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4447    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823    2.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    0.2308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340    3.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0201    2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831    3.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9892    5.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,533)
2024

>  <Formula> (1,533)
C10H9NO2

>  <MolWeight> (1,533)
175.18396

>  <Cat> (1,533)
S4799

>  <Name> (1,533)
Indole-3-acetic acid

>  <Synonyms> (1,533)
indolylacetic acid, 1H-Indole-3-acetic acid, indoleacetic acid, heteroauxin, IAA

>  <Target> (1,533)
Others

>  <Form> (1,533)
free base

>  <CAS> (1,533)
87-51-4

>  <URL> (1,533)
http://selleckchem.com/products/indole-3-acetic-acid.html

$$$$
S4807 Uracil 1-¦Â-D-arabinofuranoside.cdx
csChFnd80/01132616052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.9238    3.2923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9238    4.6893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    2.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,534)
2035

>  <Formula> (1,534)
C9H12N2O6

>  <MolWeight> (1,534)
244.20138

>  <Cat> (1,534)
S4807

>  <Name> (1,534)
Uracil 1-¦Â-D-arabinofuranoside

>  <Synonyms> (1,534)
Spongouridine, Arauridine, 1-beta-D-Arabinofuranosyluracil, Ara-U

>  <Target> (1,534)
Others

>  <Form> (1,534)
free base

>  <CAS> (1,534)
3083-77-0

>  <URL> (1,534)
http://selleckchem.com/products/uracil-1-beta-d-arabinofuranoside.html

$$$$
S3951 Tannic acid.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,535)
2038

>  <Formula> (1,535)
C76H52O46

>  <MolWeight> (1,535)
1701.19848

>  <Cat> (1,535)
S3951

>  <Name> (1,535)
Tannic acid

>  <Synonyms> (1,535)
Gallotannic acid

>  <Target> (1,535)
CXCR

>  <Form> (1,535)
free base

>  <CAS> (1,535)
1401-55-4

>  <URL> (1,535)
http://selleckchem.com/products/tannic-acid.html

$$$$
S3967 Flavone.cdx
csChFnd80/01132616052D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4322    4.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    4.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    2.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    2.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    6.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    4.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0584    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4832    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,536)
2039

>  <Formula> (1,536)
C15H10O2

>  <MolWeight> (1,536)
222.2387

>  <Cat> (1,536)
S3967

>  <Name> (1,536)
Flavone

>  <Synonyms> (1,536)
2-Phenylchromone, 2-Phenyl-4-chromone, 2-Phenyl-4-benzopyron

>  <Target> (1,536)
Apoptosis related

>  <Form> (1,536)
free base

>  <CAS> (1,536)
525-82-6

>  <URL> (1,536)
http://selleckchem.com/products/flavone.html

$$$$
S3975 Protocatechuic acid.cdx
csChFnd80/01132616052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6385    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    3.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    5.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,537)
2040

>  <Formula> (1,537)
C7H6O4

>  <MolWeight> (1,537)
154.12014

>  <Cat> (1,537)
S3975

>  <Name> (1,537)
Protocatechuic acid

>  <Synonyms> (1,537)
3,4-Dihydroxybenzoic acid, Protocatechuate

>  <Target> (1,537)
Apoptosis related

>  <Form> (1,537)
free base

>  <CAS> (1,537)
99-50-3

>  <URL> (1,537)
http://selleckchem.com/products/protocatechuic-acid.html

$$$$
S3980 Pyridoxine.cdx
csChFnd80/01132616052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6436    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0317    2.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    4.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,538)
2044

>  <Formula> (1,538)
C8H11NO3

>  <MolWeight> (1,538)
169.17784

>  <Cat> (1,538)
S3980

>  <Name> (1,538)
Pyridoxine

>  <Synonyms> (1,538)
Pyridoxol, Vitamin B6, Gravidox

>  <Target> (1,538)
Vitamin

>  <Form> (1,538)
free base

>  <CAS> (1,538)
65-23-6

>  <URL> (1,538)
http://selleckchem.com/products/pyridoxine.html

$$$$
S5009 Brivudine.cdx
csChFnd80/01132616052D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.9299    3.2877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9299    4.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895    2.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7166    5.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    5.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166    1.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6067    1.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7166    6.8026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    4.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    6.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    7.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3736    7.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    8.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156    6.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8180    7.4726    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8 13  1  6  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,539)
2049

>  <Formula> (1,539)
C11H13BrN2O5

>  <MolWeight> (1,539)
333.13532

>  <Cat> (1,539)
S5009

>  <Name> (1,539)
Brivudine

>  <Synonyms> (1,539)
BVDU

>  <Target> (1,539)
CMV

>  <Form> (1,539)
free base

>  <CAS> (1,539)
69304-47-8

>  <URL> (1,539)
http://selleckchem.com/products/brivudine.html

$$$$
S3987 L-Tryptophan.cdx
csChFnd80/01132616052D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.7841    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    1.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    3.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398    1.8313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7485    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398    0.4337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9607    1.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7485    3.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,540)
2052

>  <Formula> (1,540)
C11H12N2O2

>  <MolWeight> (1,540)
204.22518

>  <Cat> (1,540)
S3987

>  <Name> (1,540)
L-Tryptophan

>  <Synonyms> (1,540)
N/A

>  <Target> (1,540)
Others

>  <Form> (1,540)
free base

>  <CAS> (1,540)
73-22-3

>  <URL> (1,540)
http://selleckchem.com/products/l-tryptophan.html

$$$$
S3988 Theophylline-7-acetic acid.cdx
csChFnd80/01132616052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6380    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686    3.9379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733    1.6727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985    5.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7672    5.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    1.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7062    4.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1971    6.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,541)
2053

>  <Formula> (1,541)
C9H10N4O4

>  <MolWeight> (1,541)
238.2001

>  <Cat> (1,541)
S3988

>  <Name> (1,541)
Theophylline-7-acetic acid

>  <Synonyms> (1,541)
Acefylline, acetyloxytheophylline, Carboxymethyltheophylline

>  <Target> (1,541)
Adenosine Receptor

>  <Form> (1,541)
free base

>  <CAS> (1,541)
652-37-9

>  <URL> (1,541)
http://selleckchem.com/products/theophylline-7-acetic.html

$$$$
S3996 Thioctic acid.cdx
csChFnd80/01132616052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.2085    1.6794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9567    2.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    0.2839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206    2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374    1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8472    2.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0605    1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    2.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4839    1.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    3.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,542)
2060

>  <Formula> (1,542)
C8H14O2S2

>  <MolWeight> (1,542)
206.32556

>  <Cat> (1,542)
S3996

>  <Name> (1,542)
Thioctic acid

>  <Synonyms> (1,542)
DL-¦Á-Lipoic Acid

>  <Target> (1,542)
Others

>  <Form> (1,542)
free base

>  <CAS> (1,542)
1077-28-7

>  <URL> (1,542)
http://selleckchem.com/products/thioctic-acid.html

$$$$
S3998 Lipoic acid.cdx
csChFnd80/01132616052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.5710    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    1.5306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0694    3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8530    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4281    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  3 10  1  1  0  0  0
M  END
>  <Mol_ID> (1,543)
2062

>  <Formula> (1,543)
C8H14O2S2

>  <MolWeight> (1,543)
206.32556

>  <Cat> (1,543)
S3998

>  <Name> (1,543)
(+)-¦Á-Lipoic acid

>  <Synonyms> (1,543)
(R)-(+)-¦Á-Lipoic acid, ¦Á-Lipoic acid, Alpha-Lipoic acid

>  <Target> (1,543)
LTR,NF-¦ÊB

>  <Form> (1,543)
free base

>  <CAS> (1,543)
1200-22-2

>  <URL> (1,543)
http://selleckchem.com/products/alpha-lipoic-acid.html

$$$$
S4817 Atenolol.cdx
csChFnd80/01132616052D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,544)
2065

>  <Formula> (1,544)
C14H22N2O3

>  <MolWeight> (1,544)
266.33608

>  <Cat> (1,544)
S4817

>  <Name> (1,544)
Atenolol

>  <Synonyms> (1,544)
Tenormin, Normiten, Blokium

>  <Target> (1,544)
Adrenergic Receptor

>  <Form> (1,544)
free base

>  <CAS> (1,544)
29122-68-7

>  <URL> (1,544)
http://selleckchem.com/products/atenolol.html

$$$$
S4838 Acotiamide hydrochloride.cdx
csChFnd80/01132616052D

 35 32  0  0  0  0  0  0  0  0999 V2000
   18.5444    4.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7568    5.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5444    3.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1901    5.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1901    6.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9822    7.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7720    6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9760    3.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9822    8.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1946    9.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4025    7.4778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4025    8.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8379    5.2560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2741    3.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4918    4.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   18.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 18 14  1  0  0  0  0
 14 19  1  0  0  0  0
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 19  1  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
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 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
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 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,545)
2066

>  <Formula> (1,545)
C21H37ClN4O8S

>  <MolWeight> (1,545)
541.05848

>  <Cat> (1,545)
S4838

>  <Name> (1,545)
Acotiamide hydrochloride

>  <Synonyms> (1,545)
YM-443 HCl, Z-338 HCl

>  <Target> (1,545)
AChR

>  <Form> (1,545)
hydrochloride trihydrate

>  <CAS> (1,545)
773092-05-0

>  <URL> (1,545)
http://selleckchem.com/products/acotiamide-hydrochloride.html

$$$$
S5007 Delamanid.cdx
csChFnd80/01132616052D

 38 42  0  0  0  0  0  0  0  0999 V2000
    3.6373    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  9  1  0  0  0  0
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  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
 30 35  1  0  0  0  0
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 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,546)
2070

>  <Formula> (1,546)
C25H25F3N4O6

>  <MolWeight> (1,546)
534.4844096

>  <Cat> (1,546)
S5007

>  <Name> (1,546)
Delamanid

>  <Synonyms> (1,546)
OPC-67683

>  <Target> (1,546)
Bacterial

>  <Form> (1,546)
free base

>  <CAS> (1,546)
681492-22-8

>  <URL> (1,546)
http://selleckchem.com/products/delamanid.html

$$$$
S3879 kaempferide.cdx
csChFnd80/01132616052D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,547)
2072

>  <Formula> (1,547)
C16H12O6

>  <MolWeight> (1,547)
300.26288

>  <Cat> (1,547)
S3879

>  <Name> (1,547)
Kaempferide

>  <Synonyms> (1,547)
4'-Methylkaempferol, 4'-O-Methylkaempferol, Kaempferol 4'-methyl ether

>  <Target> (1,547)
EGFR

>  <Form> (1,547)
free base

>  <CAS> (1,547)
491-54-3

>  <URL> (1,547)
http://selleckchem.com/products/kaempferide.html

$$$$
S4980 Anamorelin.cdx
csChFnd80/01132616052D

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 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,548)
2074

>  <Formula> (1,548)
C31H42N6O3

>  <MolWeight> (1,548)
546.70358

>  <Cat> (1,548)
S4980

>  <Name> (1,548)
Anamorelin

>  <Synonyms> (1,548)
ONO-7643, RC-1291, ST-1291

>  <Target> (1,548)
GHSR

>  <Form> (1,548)
free base

>  <CAS> (1,548)
249921-19-5

>  <URL> (1,548)
http://selleckchem.com/products/anamorelin.html

$$$$
S4867 Propacetamol hydrochloride.cdx
csChFnd80/01132616052D

 20 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,549)
2078

>  <Formula> (1,549)
C14H21ClN2O3

>  <MolWeight> (1,549)
300.78114

>  <Cat> (1,549)
S4867

>  <Name> (1,549)
Propacetamol hydrochloride

>  <Synonyms> (1,549)
N/A

>  <Target> (1,549)
Others

>  <Form> (1,549)
hydrochloride

>  <CAS> (1,549)
66532-86-3

>  <URL> (1,549)
http://selleckchem.com/products/propacetamol-hydrochloride.html

$$$$
S4896 Elagolix Sodium.cdx
csChFnd80/01132616052D

 46 48  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,550)
2079

>  <Formula> (1,550)
C32H29F5N3NaO5

>  <MolWeight> (1,550)
653.571546

>  <Cat> (1,550)
S4896

>  <Name> (1,550)
Elagolix Sodium

>  <Synonyms> (1,550)
NBI-56418, ABT-620

>  <Target> (1,550)
GNRH Receptor

>  <Form> (1,550)
sodium

>  <CAS> (1,550)
832720-36-2

>  <URL> (1,550)
http://selleckchem.com/products/elagolix-sodium.html

$$$$
S4988 Tiamulin fumarate.cdx
csChFnd80/01132616052D

 42 43  0  0  0  0  0  0  0  0999 V2000
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   13.4837    5.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3313    5.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6735    6.9488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7043   10.3584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6360    9.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7897    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3039    4.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3585    3.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3066    4.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0627    2.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0258    7.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 16 19  1  0  0  0  0
 15 16  1  0  0  0  0
 13 14  1  0  0  0  0
 10 13  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 21 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 21 31  1  0  0  0  0
 22 29  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 21 32  1  6  0  0  0
 23 34  1  6  0  0  0
 29 35  2  0  0  0  0
 23 36  1  0  0  0  0
 26 37  1  1  0  0  0
 28 38  1  1  0  0  0
 27 39  1  6  0  0  0
 40 41  2  0  0  0  0
 26 40  1  0  0  0  0
 24 12  1  1  0  0  0
 34 42  1  0  0  0  0
M  END
>  <Mol_ID> (1,551)
2081

>  <Formula> (1,551)
C32H51NO8S

>  <MolWeight> (1,551)
609.81424

>  <Cat> (1,551)
S4988

>  <Name> (1,551)
Tiamulin fumarate

>  <Synonyms> (1,551)
N/A

>  <Target> (1,551)
Ribosomal Peptidyl Transferase

>  <Form> (1,551)
fumarate

>  <CAS> (1,551)
55297-96-6

>  <URL> (1,551)
http://selleckchem.com/products/tiamulin-fumarate.html

$$$$
S4989 Aminooxyacetic acid hemihydrochloride.cdx
csChFnd80/01132616052D

  7  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
A    7
?0.5HCl?
M  END
>  <Mol_ID> (1,552)
2082

>  <Formula> (1,552)
C2H5NO3R

>  <MolWeight> (1,552)
91.066

>  <Cat> (1,552)
S4989

>  <Name> (1,552)
AOA hemihydrochloride

>  <Synonyms> (1,552)
Aminooxyacetic acid hemihydrochloride, Carboxymethoxylamine hemihydrochloride, AOAA hemihydrochloride, Aminooxyacetate hemihydrochloride

>  <Target> (1,552)
Transferase

>  <Form> (1,552)
hemihydrochloride

>  <CAS> (1,552)
2921-14-4

>  <URL> (1,552)
http://selleckchem.com/products/aminooxyacetic-acid-hemihydrochloride.html

$$$$
S4990 TBHQ.cdx
csChFnd80/01132616052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8386    1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    3.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    1.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    3.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    3.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    3.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,553)
2083

>  <Formula> (1,553)
C10H14O2

>  <MolWeight> (1,553)
166.21696

>  <Cat> (1,553)
S4990

>  <Name> (1,553)
TBHQ

>  <Synonyms> (1,553)
Tert-butylhydroquinone

>  <Target> (1,553)
Nrf2

>  <Form> (1,553)
free base

>  <CAS> (1,553)
1948-33-0

>  <URL> (1,553)
http://selleckchem.com/products/tbhq.html

$$$$
S5023 Nadolol.cdx
csChFnd80/01132616052D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4557    5.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557    7.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    5.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778    5.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778    8.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    8.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    3.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9037    5.9835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9037    7.3835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    7.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    3.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1337    5.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1337    8.0796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    1.8153    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6145    1.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496    1.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011    1.8390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9835    1.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1500    0.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6833    2.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  1  0  0  0
  9 10  1  0  0  0  0
 10 14  1  1  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,554)
2084

>  <Formula> (1,554)
C17H27NO4

>  <MolWeight> (1,554)
309.40058

>  <Cat> (1,554)
S5023

>  <Name> (1,554)
Nadolol

>  <Synonyms> (1,554)
Corgard, Solgol, Anabet, SQ11725

>  <Target> (1,554)
Adrenergic Receptor

>  <Form> (1,554)
free base

>  <CAS> (1,554)
42200-33-9

>  <URL> (1,554)
http://selleckchem.com/products/nadolol.html

$$$$
S3776 Sophoricoside.cdx
csChFnd80/01132616052D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6274    2.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    4.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    4.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    0.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0340    4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2487    2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4543    2.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2510    0.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6639    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4543    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6657    0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    0.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0934    0.7203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3279    0.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0972    2.1350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5054    0.7321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3496    2.8089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8848    2.8349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5170    2.1165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7177    0.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3496    4.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7294    2.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9350    0.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  1  0  0  0
 24 27  1  0  0  0  0
 24 28  1  6  0  0  0
 25 29  1  6  0  0  0
 25 27  1  0  0  0  0
 27 30  1  1  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,555)
2085

>  <Formula> (1,555)
C21H20O10

>  <MolWeight> (1,555)
432.3775

>  <Cat> (1,555)
S3776

>  <Name> (1,555)
Sophoricoside

>  <Synonyms> (1,555)
N/A

>  <Target> (1,555)
Immunology & Inflammation related

>  <Form> (1,555)
Isoflavone glycoside

>  <CAS> (1,555)
152-95-4

>  <URL> (1,555)
http://selleckchem.com/products/sophoricoside.html

$$$$
S4834 Propantheline bromide.cdx
csChFnd80/01132616052D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.6285    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285    4.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146    4.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    6.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    7.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    8.4008    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6515    8.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4515    8.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    9.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9515    9.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
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  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
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  8 15  1  0  0  0  0
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 13 17  1  0  0  0  0
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 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,556)
2086

>  <Formula> (1,556)
C23H30BrNO3

>  <MolWeight> (1,556)
448.3932

>  <Cat> (1,556)
S4834

>  <Name> (1,556)
Propantheline bromide

>  <Synonyms> (1,556)
Pro-Banthine, Neometantyl, Neopepulsan

>  <Target> (1,556)
AChR

>  <Form> (1,556)
bromide

>  <CAS> (1,556)
50-34-0

>  <URL> (1,556)
http://selleckchem.com/products/propantheline-bromide.html

$$$$
S4878 Neticonazole Hydrochloride.cdx
csChFnd80/01132616052D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.0922    6.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    6.6168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098    4.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358    4.9465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    4.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6607    4.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    2.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731    4.2465    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6607    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6607    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731    2.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7228    2.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9353    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0855    4.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  8  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,557)
2088

>  <Formula> (1,557)
C17H23ClN2OS

>  <MolWeight> (1,557)
338.89532

>  <Cat> (1,557)
S4878

>  <Name> (1,557)
Neticonazole Hydrochloride

>  <Synonyms> (1,557)
N/A

>  <Target> (1,557)
Fungal

>  <Form> (1,557)
hydrochloride

>  <CAS> (1,557)
130773-02-3

>  <URL> (1,557)
http://selleckchem.com/products/neticonazole-hydrochloride.html

$$$$
S4836 Nilutamide.cdx
csChFnd80/01132616052D

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    3.6535    2.5478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0535    2.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7640    1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    3.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7558    3.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579    1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916    1.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1860    5.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,558)
2091

>  <Formula> (1,558)
C12H10F3N3O4

>  <MolWeight> (1,558)
317.2207096

>  <Cat> (1,558)
S4836

>  <Name> (1,558)
Nilutamide

>  <Synonyms> (1,558)
RU23908

>  <Target> (1,558)
Androgen Receptor

>  <Form> (1,558)
Nonsteroidal antiandrogens

>  <CAS> (1,558)
63612-50-0

>  <URL> (1,558)
http://selleckchem.com/products/nilutamide.html

$$$$
S4837 Ibudilast.cdx
csChFnd80/01132616052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7716    2.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906    1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928    3.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7784    0.2933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0027    1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4904    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570    5.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6904    2.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3634    3.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,559)
2092

>  <Formula> (1,559)
C14H18N2O

>  <MolWeight> (1,559)
230.30552

>  <Cat> (1,559)
S4837

>  <Name> (1,559)
Ibudilast

>  <Synonyms> (1,559)
KC-404, AV411, MN166

>  <Target> (1,559)
PDE

>  <Form> (1,559)
free base

>  <CAS> (1,559)
50847-11-5

>  <URL> (1,559)
http://selleckchem.com/products/Ibudilast.html

$$$$
S4852 Gadopentetate Dimeglumine.cdx
csChFnd80/01132616052D

 54 53  0  0  0  0  0  0  0  0999 V2000
   16.1687    6.3350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3812    7.0350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9563    7.0350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1687    4.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5936    6.3350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3812    8.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7439    6.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9563    8.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8060    7.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5936    4.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5314    7.0350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0185    6.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0963    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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 29 35  1  0  0  0  0
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M  END
>  <Mol_ID> (1,560)
2094

>  <Formula> (1,560)
C28H54GdN5O20

>  <MolWeight> (1,560)
937.99986

>  <Cat> (1,560)
S4852

>  <Name> (1,560)
Gadopentetate Dimeglumine

>  <Synonyms> (1,560)
Gadopentetic acid dimeglumine, Gd-DTPA, Meglumine gadopentetate

>  <Target> (1,560)
Others

>  <Form> (1,560)
dimeglumine salt

>  <CAS> (1,560)
86050-77-3

>  <URL> (1,560)
http://selleckchem.com/products/gadopentetate-dimeglumine.html

$$$$
S4856 Iproniazid.cdx
csChFnd80/01132616052D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2155    2.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    4.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    4.9319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202    4.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8045    4.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    6.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,561)
2095

>  <Formula> (1,561)
C9H13N3O

>  <MolWeight> (1,561)
179.21902

>  <Cat> (1,561)
S4856

>  <Name> (1,561)
Iproniazid

>  <Synonyms> (1,561)
Marsilid, Iprazid

>  <Target> (1,561)
MAO

>  <Form> (1,561)
free base

>  <CAS> (1,561)
54-92-2

>  <URL> (1,561)
http://selleckchem.com/products/Iproniazid.html

$$$$
S4932 Proxyphylline.cdx
csChFnd80/01132616052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6401    3.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448    3.9565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    1.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9910    1.6915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7905    2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3608    5.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    5.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    2.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7265    5.6013    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.3825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7164    4.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888    6.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,562)
2097

>  <Formula> (1,562)
C10H14N4O3

>  <MolWeight> (1,562)
238.24316

>  <Cat> (1,562)
S4932

>  <Name> (1,562)
Proxyphylline

>  <Synonyms> (1,562)
Monophylline, Spasmolysin

>  <Target> (1,562)
Adenosine Receptor

>  <Form> (1,562)
free base

>  <CAS> (1,562)
603-00-9

>  <URL> (1,562)
http://selleckchem.com/products/proxyphylline.html

$$$$
S5006 Teprenone.cdx
csChFnd80/01132616052D

 24 23  0  0  0  0  0  0  0  0999 V2000
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,563)
2098

>  <Formula> (1,563)
C23H38O

>  <MolWeight> (1,563)
330.54722

>  <Cat> (1,563)
S5006

>  <Name> (1,563)
Teprenone

>  <Synonyms> (1,563)
Geranylgeranylacetone, Tetraprenylacetone

>  <Target> (1,563)
HSP (HSP90)

>  <Form> (1,563)
Isoprenoids

>  <CAS> (1,563)
6809-52-5

>  <URL> (1,563)
http://selleckchem.com/products/teprenone.html

$$$$
S5012 Octenidine Dihydrochloride.cdx
csChFnd80/01132616052D

 42 41  0  0  0  0  0  0  0  0999 V2000
   12.6204    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6204    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4079    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8328    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4079    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1955    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0452    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1955    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2577    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9830    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4701    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7706    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6825    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7706    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8950    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1074    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3198    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5323    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7447    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9571    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1696    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9571    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3820    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1696    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3820    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5945    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.8069    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8069    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0193    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0193    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2318    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2318    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4442    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4442    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   25.4342    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   25.4342    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,564)
2099

>  <Formula> (1,564)
C36H64Cl2N4

>  <MolWeight> (1,564)
623.82616

>  <Cat> (1,564)
S5012

>  <Name> (1,564)
Octenidine Dihydrochloride

>  <Synonyms> (1,564)
N/A

>  <Target> (1,564)
Bacterial

>  <Form> (1,564)
Dihydrochloride

>  <CAS> (1,564)
70775-75-6

>  <URL> (1,564)
http://selleckchem.com/products/octenidine-ihydrochloride.html

$$$$
S5014 Crisaborole (AN2728).cdx
csChFnd80/01132616052D

 19 21  0  0  0  0  0  0  0  0999 V2000
   11.0310    1.3314    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   11.8540    2.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4637    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    3.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  2  0  0  0  0
  4  6  2  0  0  0  0
  1 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 12  1  0  0  0  0
 18 19  3  0  0  0  0
 15 18  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,565)
2101

>  <Formula> (1,565)
C14H10BNO3

>  <MolWeight> (1,565)
251.0451

>  <Cat> (1,565)
S5014

>  <Name> (1,565)
Crisaborole (AN2728)

>  <Synonyms> (1,565)
N/A

>  <Target> (1,565)
PDE

>  <Form> (1,565)
free base

>  <CAS> (1,565)
906673-24-3

>  <URL> (1,565)
http://selleckchem.com/products/crisaborole-an2728.html

$$$$
S4849 Levocetirizine Dihydrochloride.cdx
csChFnd80/01132616052D

 29 29  0  0  0  0  0  0  0  0999 V2000
   22.1836    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9712    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1836    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3960    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7587    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5463    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3339    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1214    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1214    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9090    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9090    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4841    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4841    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4841    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0593    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0593    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6344    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.1035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   28.1035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 15  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  1  0  0  0  0
 14 21  1  0  0  0  0
 14 11  1  0  0  0  0
  7  8  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,566)
2102

>  <Formula> (1,566)
C21H27Cl3N2O3

>  <MolWeight> (1,566)
461.80968

>  <Cat> (1,566)
S4849

>  <Name> (1,566)
Levocetirizine Dihydrochloride

>  <Synonyms> (1,566)
Xyzal Dihydrochloride, (-)-Cetirizine Dihydrochloride

>  <Target> (1,566)
Histamine Receptor

>  <Form> (1,566)
dihydrochloride

>  <CAS> (1,566)
130018-87-0

>  <URL> (1,566)
http://selleckchem.com/products/levocetirizine-dihydrochloride.html

$$$$
S4892 Phenibut.cdx
csChFnd80/01132616052D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    4.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    4.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    4.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,567)
2110

>  <Formula> (1,567)
C10H13NO2

>  <MolWeight> (1,567)
179.21572

>  <Cat> (1,567)
S4892

>  <Name> (1,567)
Phenibut

>  <Synonyms> (1,567)
Aminophenylbutyric acid, Fenibut, Fenigam, Phenigam, Phenybut, PhGABA, ¦Â-Phenyl-¦Ã-aminobutyric acid, ¦Â-Phenyl-GABA

>  <Target> (1,567)
GABA Receptor

>  <Form> (1,567)
free base

>  <CAS> (1,567)
1078-21-3

>  <URL> (1,567)
http://selleckchem.com/products/phenibut.html

$$$$
S4940 Maltol.cdx
csChFnd80/01132616052D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4239    2.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    2.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6465    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,568)
2111

>  <Formula> (1,568)
C6H6O3

>  <MolWeight> (1,568)
126.11004

>  <Cat> (1,568)
S4940

>  <Name> (1,568)
Maltol

>  <Synonyms> (1,568)
Larixinic acid, Palatone, Veltol

>  <Target> (1,568)
Antioxidant

>  <Form> (1,568)
Pyrone 

>  <CAS> (1,568)
118-71-8

>  <URL> (1,568)
http://selleckchem.com/products/maltol.html

$$$$
S4952 Fumaric acid.cdx
csChFnd80/01132616052D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,569)
2113

>  <Formula> (1,569)
C4H4O4

>  <MolWeight> (1,569)
116.07216

>  <Cat> (1,569)
S4952

>  <Name> (1,569)
Fumaric acid

>  <Synonyms> (1,569)
2-Butenedioic acid, Trans-Butenedioic acid, Allomaleic acid, Boletic acid, Donitic acid, Lichenic acid, Fumarate

>  <Target> (1,569)
Others

>  <Form> (1,569)
free base

>  <CAS> (1,569)
110-17-8

>  <URL> (1,569)
http://selleckchem.com/products/fumaric-acid.html

$$$$
S4953 Usnic acid.cdx
csChFnd80/01132616052D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0222    2.1098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6216    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0222    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6633    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218    4.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2225    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4264    2.1163    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2721    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4217    0.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4214    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445    1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 17  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,570)
2114

>  <Formula> (1,570)
C18H16O7

>  <MolWeight> (1,570)
344.31544

>  <Cat> (1,570)
S4953

>  <Name> (1,570)
Usnic acid

>  <Synonyms> (1,570)
Usniacin

>  <Target> (1,570)
Akt,ERK

>  <Form> (1,570)
free base

>  <CAS> (1,570)
125-46-2

>  <URL> (1,570)
http://selleckchem.com/products/usnic-acid.html

$$$$
S3832 Euphorbiasteroid.cdx
csChFnd80/01132616052D

 43 47  0  0  0  0  0  0  0  0999 V2000
    8.8389    5.3842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1564    4.1113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1771    3.9947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3358    3.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0022    2.4833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2089    1.7079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3626    2.7803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9317    4.1661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5939    5.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0264    6.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310    1.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1767    5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1933    1.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6965    3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0636    5.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 12  1  0  0  0  0
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 28 19  1  0  0  0  0
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 26 22  2  0  0  0  0
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 36 32  2  0  0  0  0
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 39 36  1  0  0  0  0
 38 37  2  0  0  0  0
 40 38  1  0  0  0  0
 40 39  2  0  0  0  0
M  END
>  <Mol_ID> (1,571)
2117

>  <Formula> (1,571)
C32H40O8

>  <MolWeight> (1,571)
552.6552

>  <Cat> (1,571)
S3832

>  <Name> (1,571)
Euphorbiasteroid

>  <Synonyms> (1,571)
Euphorbia factor L1

>  <Target> (1,571)
AMPK

>  <Form> (1,571)
free base

>  <CAS> (1,571)
28649-59-4

>  <URL> (1,571)
http://selleckchem.com/products/euphorbiasteroid.html

$$$$
S4832 Tolmetin.cdx
csChFnd80/01132616052D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.2409    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533    1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0943    3.5143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1505    5.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0969    2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8933    4.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    5.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0969    3.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048    6.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3185    4.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
 10 13  1  0  0  0  0
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M  END
>  <Mol_ID> (1,572)
2123

>  <Formula> (1,572)
C15H15NO3

>  <MolWeight> (1,572)
257.2845

>  <Cat> (1,572)
S4832

>  <Name> (1,572)
Tolmetin

>  <Synonyms> (1,572)
Tolectin

>  <Target> (1,572)
Immunology & Inflammation related

>  <Form> (1,572)
free base

>  <CAS> (1,572)
26171-23-3

>  <URL> (1,572)
http://selleckchem.com/products/tolmetin.html

$$$$
S4835 Aceclofenac.cdx
csChFnd80/01132616052D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 15 20  1  0  0  0  0
 17 20  2  0  0  0  0
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M  END
>  <Mol_ID> (1,573)
2124

>  <Formula> (1,573)
C16H13Cl2NO4

>  <MolWeight> (1,573)
354.18472

>  <Cat> (1,573)
S4835

>  <Name> (1,573)
Aceclofenac

>  <Synonyms> (1,573)
Preservex, Airtal

>  <Target> (1,573)
Immunology & Inflammation related

>  <Form> (1,573)
free base

>  <CAS> (1,573)
89796-99-6

>  <URL> (1,573)
http://selleckchem.com/products/aceclofenac.html

$$$$
S4861 Oxindole.cdx
csChFnd80/01132616052D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4520    2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822    2.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    0.2613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6015    1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0015    1.3910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,574)
2127

>  <Formula> (1,574)
C8H7NO

>  <MolWeight> (1,574)
133.14728

>  <Cat> (1,574)
S4861

>  <Name> (1,574)
Oxindole

>  <Synonyms> (1,574)
2-indolone, 2-Oxindole, Indolin-2-one

>  <Target> (1,574)
Bacterial,HIV

>  <Form> (1,574)
free base

>  <CAS> (1,574)
59-48-3

>  <URL> (1,574)
http://selleckchem.com/products/oxindole.html

$$$$
S4885 Taurolidine.cdx
csChFnd80/01132616052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    8.6240    2.1531    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3867    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240    0.7652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9751    1.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9861    3.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2065    2.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030    0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1902    0.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570    0.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    0.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    2.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  5  2  0  0  0  0
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M  END
>  <Mol_ID> (1,575)
2133

>  <Formula> (1,575)
C7H16N4O4S2

>  <MolWeight> (1,575)
284.35634

>  <Cat> (1,575)
S4885

>  <Name> (1,575)
Taurolidine

>  <Synonyms> (1,575)
Taurolin, Tauroline, Tauroflex

>  <Target> (1,575)
Antibiotics,Bacterial

>  <Form> (1,575)
free base

>  <CAS> (1,575)
19388-87-5

>  <URL> (1,575)
http://selleckchem.com/products/taurolidine.html

$$$$
S4938 Cedrol.cdx
csChFnd80/01132616052D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4888    2.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3996    1.4737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4888    4.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    1.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7234    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7045    2.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,576)
2141

>  <Formula> (1,576)
C15H26O

>  <MolWeight> (1,576)
222.36634

>  <Cat> (1,576)
S4938

>  <Name> (1,576)
Cedrol

>  <Synonyms> (1,576)
N/A

>  <Target> (1,576)
P450 (e.g. CYP17)

>  <Form> (1,576)
free base

>  <CAS> (1,576)
77-53-2

>  <URL> (1,576)
http://selleckchem.com/products/cedrol.html

$$$$
S4958 Glycocholic acid.cdx
csChFnd80/01132616052D

 37 40  0  0  0  0  0  0  0  0999 V2000
    6.0811    2.8345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3052    3.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6655    2.8345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8765    4.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 24  1  0  0  0  0
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M  END
>  <Mol_ID> (1,577)
2145

>  <Formula> (1,577)
C26H43NO6

>  <MolWeight> (1,577)
465.62272

>  <Cat> (1,577)
S4958

>  <Name> (1,577)
Glycocholic acid

>  <Synonyms> (1,577)
Cholylglycine, Glycocholate

>  <Target> (1,577)
Others

>  <Form> (1,577)
free base

>  <CAS> (1,577)
475-31-0

>  <URL> (1,577)
http://selleckchem.com/products/glycocholic-acid.html

$$$$
S4966 4-Methylesculetin.cdx
csChFnd80/01132616052D

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    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 11  1  0  0  0  0
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M  END
>  <Mol_ID> (1,578)
2151

>  <Formula> (1,578)
C10H8O4

>  <MolWeight> (1,578)
192.16812

>  <Cat> (1,578)
S4966

>  <Name> (1,578)
4-Methylesculetin

>  <Synonyms> (1,578)
N/A

>  <Target> (1,578)
Immunology & Inflammation related,Interleukins,Peroxidases

>  <Form> (1,578)
free base

>  <CAS> (1,578)
529-84-0

>  <URL> (1,578)
http://selleckchem.com/products/methylesculetin.html

$$$$
S4975 Fimasartan.cdx
csChFnd80/01132616052D

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    7.2890    6.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
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  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 20 21  1  0  0  0  0
 24 20  2  0  0  0  0
 21 22  1  0  0  0  0
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M  END
>  <Mol_ID> (1,579)
2153

>  <Formula> (1,579)
C27H31N7OS

>  <MolWeight> (1,579)
501.64634

>  <Cat> (1,579)
S4975

>  <Name> (1,579)
Fimasartan

>  <Synonyms> (1,579)
Kanarb

>  <Target> (1,579)
Angiotensin Receptor

>  <Form> (1,579)
free base

>  <CAS> (1,579)
247257-48-3

>  <URL> (1,579)
http://selleckchem.com/products/fimasartan.html

$$$$
S4977 Efonidipine.cdx
csChFnd80/01132616052D

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   14.7368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,580)
2154

>  <Formula> (1,580)
C34H38N3O7P

>  <MolWeight> (1,580)
631.655181

>  <Cat> (1,580)
S4977

>  <Name> (1,580)
Efonidipine

>  <Synonyms> (1,580)
NZ-105

>  <Target> (1,580)
Calcium Channel

>  <Form> (1,580)
free base

>  <CAS> (1,580)
111011-63-3

>  <URL> (1,580)
http://selleckchem.com/products/efonidipine.html

$$$$
S5020 Tilorone dihydrochloride.cdx
csChFnd80/01132616052D

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 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,581)
2160

>  <Formula> (1,581)
C25H36Cl2N2O3

>  <MolWeight> (1,581)
483.47094

>  <Cat> (1,581)
S5020

>  <Name> (1,581)
Tilorone dihydrochloride

>  <Synonyms> (1,581)
N/A

>  <Target> (1,581)
Antiviral,IFN

>  <Form> (1,581)
dihydrochloride

>  <CAS> (1,581)
27591-69-1

>  <URL> (1,581)
http://selleckchem.com/products/tilorone-dihydrochloride.html

$$$$
QUTENZA (capsaicin).cdx
csChFnd80/01132616052D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,582)
2161

>  <Formula> (1,582)
C18H27NO3

>  <MolWeight> (1,582)
305.41188

>  <Cat> (1,582)
S1990

>  <Name> (1,582)
Capsaicin(Vanilloid)

>  <Synonyms> (1,582)
Qutenza, Vanilloid

>  <Target> (1,582)
TRP Channel

>  <Form> (1,582)
free base

>  <CAS> (1,582)
404-86-4

>  <URL> (1,582)
http://selleckchem.com/products/capsaicin.html

$$$$
S4976 Sulfalene(SMPZ).cdx
csChFnd80/01132616052D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6195    7.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    5.6116    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979    7.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061    7.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    4.2116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227    5.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227    5.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979    9.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061    9.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255    9.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    4.2048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255   11.2334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    1.4028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    1.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    2.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,583)
2164

>  <Formula> (1,583)
C11H12N4O3S

>  <MolWeight> (1,583)
280.30298

>  <Cat> (1,583)
S4976

>  <Name> (1,583)
Sulfalene (SMPZ)

>  <Synonyms> (1,583)
Butadiene sulfone, 3-Sulfolene

>  <Target> (1,583)
Others

>  <Form> (1,583)
free base

>  <CAS> (1,583)
152-47-6

>  <URL> (1,583)
http://selleckchem.com/products/sulfalene-smpz.html

$$$$
S5016 Isoprinosine.cdx
csChFnd80/01132616052D

 79 78  0  0  0  0  0  0  0  0999 V2000
    2.8936    5.7333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241    6.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241    7.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620    4.4015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8917    7.9986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    3.2701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0698    6.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314    3.9678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370    5.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4361    8.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638    2.1363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1314    2.5678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6475    7.5674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6505    6.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4361    9.6680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858    3.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8975    0.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474    0.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0128    6.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6128    6.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4128    6.4374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7128    7.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9128    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8128    6.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7128    5.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5128    7.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5128    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7128    7.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3128    7.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4128    8.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8252    0.7729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6128    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4003    2.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4003    0.7729    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.8252    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0376    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1879    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6336    6.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2336    6.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0336    6.5023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3336    7.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5336    5.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5336    7.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4336    6.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3336    5.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1336    7.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1336    5.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3336    7.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9336    7.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.8794    6.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6794    6.2835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.9794    7.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.1794    5.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1794    7.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0794    6.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9794    5.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7794    7.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7794    5.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9794    7.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5794    7.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6794    8.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5335    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1087    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1087    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.5335    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7460    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9502    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7378    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5253    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5253    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   27.9502    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1627    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  4  1  1  1  0  0  0
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 11  6  1  0  0  0  0
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 14  9  2  0  0  0  0
 15 10  2  0  0  0  0
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 12 11  1  0  0  0  0
 12 18  1  1  0  0  0
 13 14  1  0  0  0  0
 19 18  1  0  0  0  0
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 23 20  2  0  0  0  0
 27 20  1  0  0  0  0
 24 21  2  0  0  0  0
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 22 26  1  0  0  0  0
 22 30  1  0  0  0  0
 29 24  1  0  0  0  0
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 79 76  1  0  0  0  0
M  END
>  <Mol_ID> (1,584)
2167

>  <Formula> (1,584)
C52H78N10O17

>  <MolWeight> (1,584)
1115.23252

>  <Cat> (1,584)
S5016

>  <Name> (1,584)
Isoprinosine

>  <Synonyms> (1,584)
Inosine pranobex, Immunovir, Groprinosin, Delimmun

>  <Target> (1,584)
Antiviral,Immunology & Inflammation related

>  <Form> (1,584)
salt

>  <CAS> (1,584)
36703-88-5

>  <URL> (1,584)
http://selleckchem.com/products/isoprinosine.html

$$$$
Sodium valproate.cdx
csChFnd80/01132616052D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  1  0  0  0  0
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  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,585)
2168

>  <Formula> (1,585)
C8H15NaO2

>  <MolWeight> (1,585)
166.19327

>  <Cat> (1,585)
S1168

>  <Name> (1,585)
Valproic Acid (NSC 93819) sodium salt

>  <Synonyms> (1,585)
Sodium valproate,NSC 93819,2-Propylpentanoic Acid

>  <Target> (1,585)
Autophagy,GABA Receptor,HDAC,Mitophagy,Notch,PGC-1¦Á

>  <Form> (1,585)
Sodium salt

>  <CAS> (1,585)
1069-66-5

>  <URL> (1,585)
http://selleckchem.com/products/Sodium-valproate.html

$$$$
S3882 Brassinolide.cdx
csChFnd80/01132616052D

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    6.1425    3.5986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  8 11  1  0  0  0  0
  9 17  1  0  0  0  0
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 22 26  1  0  0  0  0
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 26 30  1  1  0  0  0
 29 31  1  0  0  0  0
 29 32  1  1  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,586)
2170

>  <Formula> (1,586)
C28H48O6

>  <MolWeight> (1,586)
480.67712

>  <Cat> (1,586)
S3882

>  <Name> (1,586)
Brassinolide

>  <Synonyms> (1,586)
N/A

>  <Target> (1,586)
Others

>  <Form> (1,586)
free base

>  <CAS> (1,586)
72962-43-7

>  <URL> (1,586)
http://selleckchem.com/products/brassinolide.html

$$$$
S3785 Notoginsenoside R1.cdx
csChFnd80/01132616052D

 68 74  0  0  0  0  0  0  0  0999 V2000
    6.9238    8.9622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.0475   11.0288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3238    9.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0285    8.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    8.9905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6762   11.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7334    6.8383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3713   11.4669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8666   11.7715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,587)
2171

>  <Formula> (1,587)
C47H80O18

>  <MolWeight> (1,587)
933.1273

>  <Cat> (1,587)
S3785

>  <Name> (1,587)
Notoginsenoside R1

>  <Synonyms> (1,587)
Sanchinoside R1, NG-R1, NGR1

>  <Target> (1,587)
Akt,ERK,PAI-1,PI3K

>  <Form> (1,587)
free base

>  <CAS> (1,587)
80418-24-2

>  <URL> (1,587)
http://selleckchem.com/products/notoginsenoside-r1.html

$$$$
S3952 3,4-Dihydroxybenzaldehyde.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,588)
2172

>  <Formula> (1,588)
C7H6O3

>  <MolWeight> (1,588)
138.12074

>  <Cat> (1,588)
S3952

>  <Name> (1,588)
3,4-Dihydroxybenzaldehyde

>  <Synonyms> (1,588)
protocatechuic aldehyde

>  <Target> (1,588)
Others

>  <Form> (1,588)
free base

>  <CAS> (1,588)
139-85-5

>  <URL> (1,588)
http://selleckchem.com/products/3-4-dihydroxybenzaldehyde.html

$$$$
S3970 Vindoline.cdx
csChFnd80/01132616052D

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    6.9216    5.7632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,589)
2175

>  <Formula> (1,589)
C25H32N2O6

>  <MolWeight> (1,589)
456.53138

>  <Cat> (1,589)
S3970

>  <Name> (1,589)
Vindoline

>  <Synonyms> (1,589)
N/A

>  <Target> (1,589)
Microtubule Associated

>  <Form> (1,589)
free base

>  <CAS> (1,589)
2182-14-1

>  <URL> (1,589)
http://selleckchem.com/products/vindoline.html

$$$$
GW 5074.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,590)
2180

>  <Formula> (1,590)
C15H8Br2INO2

>  <MolWeight> (1,590)
520.94199

>  <Cat> (1,590)
S2872

>  <Name> (1,590)
GW5074

>  <Synonyms> (1,590)
N/A

>  <Target> (1,590)
Apoptosis related,Raf

>  <Form> (1,590)
free base

>  <CAS> (1,590)
220904-83-6

>  <URL> (1,590)
http://selleckchem.com/products/gw5074.html

$$$$
Isotretinoin.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,591)
2181

>  <Formula> (1,591)
C20H28O2

>  <MolWeight> (1,591)
300.43512

>  <Cat> (1,591)
S1379

>  <Name> (1,591)
Isotretinoin

>  <Synonyms> (1,591)
13-cis retinoic acid

>  <Target> (1,591)
Hydroxylase

>  <Form> (1,591)
free base

>  <CAS> (1,591)
4759-48-2

>  <URL> (1,591)
http://selleckchem.com/products/Isotretinoin.html

$$$$
Ulipristal acetate.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,592)
2182

>  <Formula> (1,592)
C30H37NO4

>  <MolWeight> (1,592)
475.61908

>  <Cat> (1,592)
S3081

>  <Name> (1,592)
Ulipristal Acetate (CDB 2914)

>  <Synonyms> (1,592)
HRP 2000, RU 44675

>  <Target> (1,592)
Estrogen/progestogen Receptor

>  <Form> (1,592)
free base

>  <CAS> (1,592)
126784-99-4

>  <URL> (1,592)
http://selleckchem.com/products/ulipristal.html

$$$$
spiramycin.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,593)
2183

>  <Formula> (1,593)
C43H74N2O14

>  <MolWeight> (1,593)
843.05266

>  <Cat> (1,593)
S4082

>  <Name> (1,593)
Spiramycin

>  <Synonyms> (1,593)
Formacidine

>  <Target> (1,593)
Antibiotics

>  <Form> (1,593)
free base

>  <CAS> (1,593)
8025-81-8

>  <URL> (1,593)
http://selleckchem.com/products/spiramycin.html

$$$$
Methyl-Hesperidin.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,594)
2184

>  <Formula> (1,594)
C29H36O15

>  <MolWeight> (1,594)
624.58714

>  <Cat> (1,594)
S2323

>  <Name> (1,594)
Methyl-Hesperidin

>  <Synonyms> (1,594)
N/A

>  <Target> (1,594)
Akt,PKC

>  <Form> (1,594)
free base

>  <CAS> (1,594)
11013-97-1

>  <URL> (1,594)
http://selleckchem.com/products/Methyl-Hesperidin.html

$$$$
SNS-314 Mesylate.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,595)
2185

>  <Formula> (1,595)
C19H19ClN6O4S3

>  <MolWeight> (1,595)
527.03996

>  <Cat> (1,595)
S1154

>  <Name> (1,595)
SNS-314

>  <Synonyms> (1,595)
N/A

>  <Target> (1,595)
Aurora Kinase

>  <Form> (1,595)
Mesylate

>  <CAS> (1,595)
1057249-41-8

>  <URL> (1,595)
http://selleckchem.com/products/sns-314-mesylate.html

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/01132616052D

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    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  3  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  2  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 14 19  1  0  0  0  0
  9 15  1  0  0  0  0
  3  9  1  0  0  0  0
 23 25  1  1  0  0  0
M  END
>  <Mol_ID> (1,596)
2186

>  <Formula> (1,596)
C18H21N5O2

>  <MolWeight> (1,596)
339.39164

>  <Cat> (1,596)
S2868

>  <Name> (1,596)
Alogliptin (SYR-322) benzoate

>  <Synonyms> (1,596)
SYR-322

>  <Target> (1,596)
DPP

>  <Form> (1,596)
benzoate

>  <CAS> (1,596)
850649-62-6

>  <URL> (1,596)
http://selleckchem.com/products/alogliptin-syr-322.html

$$$$
Propranolol HCl.cdx
csChFnd80/01132616052D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8075    1.7063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,597)
2187

>  <Formula> (1,597)
C16H22ClNO2

>  <MolWeight> (1,597)
295.80438

>  <Cat> (1,597)
S4076

>  <Name> (1,597)
Propranolol HCl

>  <Synonyms> (1,597)
AY-64043, ICI-45520, NCS-91523

>  <Target> (1,597)
Adrenergic Receptor

>  <Form> (1,597)
Hydrochloride

>  <CAS> (1,597)
318-98-9

>  <URL> (1,597)
http://selleckchem.com/products/propranolol-hcl.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/01132616052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,598)
2188

>  <Formula> (1,598)
C15H14O6

>  <MolWeight> (1,598)
290.26806

>  <Cat> (1,598)
S4722

>  <Name> (1,598)
(+)-Catechin

>  <Synonyms> (1,598)
Cianidanol, Catechinic acid, Catechuic acid, Catechin

>  <Target> (1,598)
Antioxidant

>  <Form> (1,598)
free base

>  <CAS> (1,598)
154-23-4

>  <URL> (1,598)
http://selleckchem.com/products/catechin.html

$$$$
S3810 Scutellarin.cdx
csChFnd80/01132616052D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.5054    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5054    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    2.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    6.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    6.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    4.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    2.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3538    2.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    2.7969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5771    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6314    4.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4211    4.8930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2423    2.7969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4401    0.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    4.2112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4211    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    2.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
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  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 15  1  1  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  6  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,599)
2189

>  <Formula> (1,599)
C21H18O12

>  <MolWeight> (1,599)
462.36042

>  <Cat> (1,599)
S3810

>  <Name> (1,599)
Scutellarin

>  <Synonyms> (1,599)
Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (1,599)
Akt,NF-¦ÊB,STAT

>  <Form> (1,599)
free base

>  <CAS> (1,599)
27740-01-8

>  <URL> (1,599)
http://selleckchem.com/products/scutellarin.html

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/01132616052D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 12 16  2  0  0  0  0
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 11 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 14 19  1  0  0  0  0
  9 15  1  0  0  0  0
  3  9  1  0  0  0  0
 23 25  1  1  0  0  0
M  END
>  <Mol_ID> (1,600)
2191

>  <Formula> (1,600)
C18H21N5O2

>  <MolWeight> (1,600)
339.39164

>  <Cat> (1,600)
S5365

>  <Name> (1,600)
Alogliptin

>  <Synonyms> (1,600)
SYR 322

>  <Target> (1,600)
DPP

>  <Form> (1,600)
Dipeptidyl Peptidase-4

>  <CAS> (1,600)
850649-61-5

>  <URL> (1,600)
http://selleckchem.com/products/alogliptin.html

$$$$
Dichlorphenamide.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,601)
2192

>  <Formula> (1,601)
C6H6Cl2N2O4S2

>  <MolWeight> (1,601)
305.15884

>  <Cat> (1,601)
S2177

>  <Name> (1,601)
Dichlorphenamide

>  <Synonyms> (1,601)
Diclofenamide

>  <Target> (1,601)
Carbonic Anhydrase

>  <Form> (1,601)
Free Base

>  <CAS> (1,601)
120-97-8

>  <URL> (1,601)
http://www.selleckchem.com/products/Dichlorphenamide(Diclofenamide).html

$$$$
GSK2636771.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,602)
2194

>  <Formula> (1,602)
C22H22F3N3O3

>  <MolWeight> (1,602)
433.4235896

>  <Cat> (1,602)
S8002

>  <Name> (1,602)
GSK2636771

>  <Synonyms> (1,602)
N/A

>  <Target> (1,602)
PI3K

>  <Form> (1,602)
free base

>  <CAS> (1,602)
1372540-25-4

>  <URL> (1,602)
http://selleckchem.com/products/gsk2636771.html

$$$$
ACY-1215.cdx
csChFnd80/01132616052D

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 14  8  1  0  0  0  0
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>  <Mol_ID> (1,603)
2195

>  <Formula> (1,603)
C24H27N5O3

>  <MolWeight> (1,603)
433.50288

>  <Cat> (1,603)
S8001

>  <Name> (1,603)
Ricolinostat (ACY-1215)

>  <Synonyms> (1,603)
Rocilinostat

>  <Target> (1,603)
Apoptosis related,HDAC

>  <Form> (1,603)
free base

>  <CAS> (1,603)
1316214-52-4

>  <URL> (1,603)
http://selleckchem.com/products/rocilinostat-acy-1215.html

$$$$
PQ 401.cdx
csChFnd80/01132616052D

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 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,604)
2196

>  <Formula> (1,604)
C18H16ClN3O2

>  <MolWeight> (1,604)
341.79154

>  <Cat> (1,604)
S8003

>  <Name> (1,604)
PQ 401

>  <Synonyms> (1,604)
N/A

>  <Target> (1,604)
IGF-1R

>  <Form> (1,604)
free base

>  <CAS> (1,604)
196868-63-0

>  <URL> (1,604)
http://selleckchem.com/products/pq-401.html

$$$$
Tenovin-1.cdx
csChFnd80/01132616052D

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>  <Formula> (1,605)
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Tenovin-1

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N/A

>  <Target> (1,605)
Dehydrogenase,p53,Sirtuin

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free base

>  <CAS> (1,605)
380315-80-0

>  <URL> (1,605)
http://selleckchem.com/products/tenovin-1.html

$$$$
AP26113.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,606)
2198

>  <Formula> (1,606)
C26H34ClN6O2P

>  <MolWeight> (1,606)
529.013921

>  <Cat> (1,606)
S7000

>  <Name> (1,606)
AP26113-analog (ALK-IN-1)

>  <Synonyms> (1,606)
N/A

>  <Target> (1,606)
ALK,EGFR

>  <Form> (1,606)
free base

>  <CAS> (1,606)
1197958-12-5

>  <URL> (1,606)
http://selleckchem.com/products/ap26113.html

$$$$
IPI-145.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,607)
2199

>  <Formula> (1,607)
C22H17ClN6O

>  <MolWeight> (1,607)
416.86298

>  <Cat> (1,607)
S7028

>  <Name> (1,607)
Duvelisib (IPI-145)

>  <Synonyms> (1,607)
INK1197

>  <Target> (1,607)
PI3K

>  <Form> (1,607)
free base

>  <CAS> (1,607)
1201438-56-3

>  <URL> (1,607)
http://selleckchem.com/products/ipi-145-ink1197.html

$$$$
(+)-Bicuculline.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,608)
2200

>  <Formula> (1,608)
C20H17NO6

>  <MolWeight> (1,608)
367.35208

>  <Cat> (1,608)
S7071

>  <Name> (1,608)
(+)-Bicuculline

>  <Synonyms> (1,608)
d-Bicuculline

>  <Target> (1,608)
ADC Cytotoxin,GABA Receptor

>  <Form> (1,608)
free base

>  <CAS> (1,608)
485-49-4

>  <URL> (1,608)
http://selleckchem.com/products/bicuculline.html

$$$$
Birinapant (TL32711).cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,609)
2202

>  <Formula> (1,609)
C42H56F2N8O6

>  <MolWeight> (1,609)
806.9408464

>  <Cat> (1,609)
S7015

>  <Name> (1,609)
Birinapant (TL32711)

>  <Synonyms> (1,609)
TL32711

>  <Target> (1,609)
Apoptosis related,HIV,IAP

>  <Form> (1,609)
free base

>  <CAS> (1,609)
1260251-31-7

>  <URL> (1,609)
http://selleckchem.com/products/birinapant-tl32711.html

$$$$
IWR-1(endo-IWR 1).cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,610)
2203

>  <Formula> (1,610)
C26H21N3O3

>  <MolWeight> (1,610)
423.46324

>  <Cat> (1,610)
S7086

>  <Name> (1,610)
IWR-1-endo

>  <Synonyms> (1,610)
endo-IWR 1, IWR-1

>  <Target> (1,610)
Wnt/beta-catenin

>  <Form> (1,610)
free base

>  <CAS> (1,610)
1127442-82-3

>  <URL> (1,610)
http://selleckchem.com/products/iwr-1-endo.html

$$$$
Oprozomib (ONX 0912).cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,611)
2204

>  <Formula> (1,611)
C25H32N4O7S

>  <MolWeight> (1,611)
532.60918

>  <Cat> (1,611)
S7049

>  <Name> (1,611)
Oprozomib (ONX 0912)

>  <Synonyms> (1,611)
PR-047

>  <Target> (1,611)
Proteasome

>  <Form> (1,611)
free base

>  <CAS> (1,611)
935888-69-0

>  <URL> (1,611)
http://selleckchem.com/products/oprozomib-onx-0912.html

$$$$
VX661.cdx
csChFnd80/01132616052D

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>  <Formula> (1,612)
C26H27F3N2O6

>  <MolWeight> (1,612)
520.4975896

>  <Cat> (1,612)
S7059

>  <Name> (1,612)
Tezacaftor?(VX-661)

>  <Synonyms> (1,612)
N/A

>  <Target> (1,612)
CFTR

>  <Form> (1,612)
free base

>  <CAS> (1,612)
1152311-62-0

>  <URL> (1,612)
http://selleckchem.com/products/vx-661.html

$$$$
(+)-JQ1.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,613)
2206

>  <Formula> (1,613)
C23H25ClN4O2S

>  <MolWeight> (1,613)
456.9882

>  <Cat> (1,613)
S7110

>  <Name> (1,613)
(+)-JQ1

>  <Synonyms> (1,613)
N/A

>  <Target> (1,613)
Autophagy,Epigenetic Reader Domain,NSD,Target Protein Ligand

>  <Form> (1,613)
free base

>  <CAS> (1,613)
1268524-70-4

>  <URL> (1,613)
http://selleckchem.com/products/jq1.html

$$$$
GSK J4 HCL.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,614)
2207

>  <Formula> (1,614)
C24H28ClN5O2

>  <MolWeight> (1,614)
453.96442

>  <Cat> (1,614)
S7070

>  <Name> (1,614)
GSK J4 HCl (GSKJ4 HCl)

>  <Synonyms> (1,614)
N/A

>  <Target> (1,614)
Histone Demethylase,JMJD

>  <Form> (1,614)
Hydrochloride

>  <CAS> (1,614)
1797983-09-5

>  <URL> (1,614)
http://selleckchem.com/products/gsk-j4-hcl.html

$$$$
STATTIC.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,615)
2208

>  <Formula> (1,615)
C8H5NO4S

>  <MolWeight> (1,615)
211.1946

>  <Cat> (1,615)
S7024

>  <Name> (1,615)
Stattic

>  <Synonyms> (1,615)
N/A

>  <Target> (1,615)
Apoptosis related,STAT

>  <Form> (1,615)
free base

>  <CAS> (1,615)
19983-44-9

>  <URL> (1,615)
http://selleckchem.com/products/stattic.html

$$$$
AMG-517.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,616)
2209

>  <Formula> (1,616)
C20H13F3N4O2S

>  <MolWeight> (1,616)
430.4030296

>  <Cat> (1,616)
S7115

>  <Name> (1,616)
AMG-517

>  <Synonyms> (1,616)
N/A

>  <Target> (1,616)
TRP Channel

>  <Form> (1,616)
free base

>  <CAS> (1,616)
659730-32-2

>  <URL> (1,616)
http://selleckchem.com/products/amg-517.html

$$$$
Zebularine.cdx
csChFnd80/01132616052D

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M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,617)
2210

>  <Formula> (1,617)
C9H12N2O5

>  <MolWeight> (1,617)
228.20198

>  <Cat> (1,617)
S7113

>  <Name> (1,617)
Zebularine (NSC 309132)

>  <Synonyms> (1,617)
4-Deoxyuridine

>  <Target> (1,617)
DNA Methyltransferase

>  <Form> (1,617)
free base

>  <CAS> (1,617)
3690-10-6

>  <URL> (1,617)
http://selleckchem.com/products/zebularine.html

$$$$
(-)-Blebbistatin.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,618)
2211

>  <Formula> (1,618)
C18H16N2O2

>  <MolWeight> (1,618)
292.33184

>  <Cat> (1,618)
S7099

>  <Name> (1,618)
(-)-Blebbistatin

>  <Synonyms> (1,618)
(S)-(-)-Blebbistatin

>  <Target> (1,618)
ATPase

>  <Form> (1,618)
free base

>  <CAS> (1,618)
856925-71-8

>  <URL> (1,618)
http://selleckchem.com/products/blebbistatin.html

$$$$
AZD 2461.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,619)
2212

>  <Formula> (1,619)
C22H22FN3O3

>  <MolWeight> (1,619)
395.4267832

>  <Cat> (1,619)
S7029

>  <Name> (1,619)
AZD2461

>  <Synonyms> (1,619)
N/A

>  <Target> (1,619)
PARP

>  <Form> (1,619)
free base

>  <CAS> (1,619)
1174043-16-3

>  <URL> (1,619)
http://selleckchem.com/products/azd2461.html

$$$$
Embelin.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,620)
2213

>  <Formula> (1,620)
C17H26O4

>  <MolWeight> (1,620)
294.38594

>  <Cat> (1,620)
S7025

>  <Name> (1,620)
Embelin

>  <Synonyms> (1,620)
Embelic Acid, NSC 91874

>  <Target> (1,620)
Antineoplastic and Immunosuppressive Antibiotics,IAP

>  <Form> (1,620)
free base

>  <CAS> (1,620)
550-24-3

>  <URL> (1,620)
http://selleckchem.com/products/embelin.html

$$$$
Bleomycin sulfate.cdx
csChFnd80/01132616052D

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>  <Synonyms> (1,621)
Blenoxane,NSC125066

>  <Target> (1,621)
Antineoplastic and Immunosuppressive Antibiotics,DNA/RNA Synthesis,Selection Antibiotics for Transfected Cell

>  <Form> (1,621)
Sulfate

>  <CAS> (1,621)
9041-93-4

>  <URL> (1,621)
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CFTR

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free base

>  <CAS> (1,622)
775304-57-9

>  <URL> (1,622)
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p38 MAPK

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PORCN

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1243243-89-1

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177355-84-9

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  4  6  1  0  0  0  0
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M  END
>  <Mol_ID> (1,629)
2225

>  <Formula> (1,629)
C25H34N6O3S

>  <MolWeight> (1,629)
498.64086

>  <Cat> (1,629)
S7010

>  <Name> (1,629)
GDC-0152

>  <Synonyms> (1,629)
N/A

>  <Target> (1,629)
IAP

>  <Form> (1,629)
free base

>  <CAS> (1,629)
873652-48-3

>  <URL> (1,629)
http://selleckchem.com/products/gdc-0152.html

$$$$
E-64.cdx
csChFnd80/01132616052D

 25 25  0  0  0  0  0  0  0  0999 V2000
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  2  5  1  1  0  0  0
  2  3  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
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 10  6  1  1  0  0  0
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 22 23  1  0  0  0  0
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M  END
>  <Mol_ID> (1,630)
2226

>  <Formula> (1,630)
C15H27N5O5

>  <MolWeight> (1,630)
357.40538

>  <Cat> (1,630)
S7379

>  <Name> (1,630)
E-64

>  <Synonyms> (1,630)
N/A

>  <Target> (1,630)
Apoptosis related,Cathepsin B,Cysteine Protease,Parasite

>  <Form> (1,630)
free base

>  <CAS> (1,630)
66701-25-5

>  <URL> (1,630)
http://selleckchem.com/products/e-64.html

$$$$
PYR 41.cdx
csChFnd80/01132616052D

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  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  3  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 13  8  1  0  0  0  0
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  4 19  2  0  0  0  0
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M  END
>  <Mol_ID> (1,631)
2227

>  <Formula> (1,631)
C17H13N3O7

>  <MolWeight> (1,631)
371.30102

>  <Cat> (1,631)
S7129

>  <Name> (1,631)
PYR-41

>  <Synonyms> (1,631)
N/A

>  <Target> (1,631)
Apoptosis related,E1 Activating

>  <Form> (1,631)
free base

>  <CAS> (1,631)
418805-02-4

>  <URL> (1,631)
http://selleckchem.com/products/pyr-41.html

$$$$
CPI-169.cdx
csChFnd80/01132616052D

 37 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,632)
2228

>  <Formula> (1,632)
C27H36N4O5S

>  <MolWeight> (1,632)
528.66354

>  <Cat> (1,632)
S7616

>  <Name> (1,632)
CPI-169

>  <Synonyms> (1,632)
N/A

>  <Target> (1,632)
EZH1/2,Histone Methyltransferase

>  <Form> (1,632)
free base

>  <CAS> (1,632)
1450655-76-1

>  <URL> (1,632)
http://selleckchem.com/products/cpi-169.html

$$$$
SC79.cdx
csChFnd80/01132616052D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,633)
2229

>  <Formula> (1,633)
C17H17ClN2O5

>  <MolWeight> (1,633)
364.78028

>  <Cat> (1,633)
S7863

>  <Name> (1,633)
SC79

>  <Synonyms> (1,633)
N/A

>  <Target> (1,633)
Akt

>  <Form> (1,633)
free base

>  <CAS> (1,633)
305834-79-1

>  <URL> (1,633)
http://selleckchem.com/products/sc79.html

$$$$
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>  <Formula> (1,634)
C29H28N4O2

>  <MolWeight> (1,634)
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>  <Cat> (1,634)
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>  <Name> (1,634)
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>  <Synonyms> (1,634)
N/A

>  <Target> (1,634)
Aurora Kinase,MEK

>  <Form> (1,634)
free base

>  <CAS> (1,634)
1207293-36-4

>  <URL> (1,634)
http://selleckchem.com/products/bi-847325.html

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AZ5104.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,635)
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>  <Formula> (1,635)
C27H31N7O2

>  <MolWeight> (1,635)
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>  <Cat> (1,635)
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>  <Name> (1,635)
AZ5104

>  <Synonyms> (1,635)
N/A

>  <Target> (1,635)
EGFR

>  <Form> (1,635)
free base

>  <CAS> (1,635)
1421373-98-9

>  <URL> (1,635)
http://selleckchem.com/products/az5104.html

$$$$
Xanthohumol.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,636)
2232

>  <Formula> (1,636)
C21H22O5

>  <MolWeight> (1,636)
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>  <Cat> (1,636)
S7889

>  <Name> (1,636)
Xanthohumol

>  <Synonyms> (1,636)
N/A

>  <Target> (1,636)
Acyltransferase,Apoptosis related,CMV,COX

>  <Form> (1,636)
free base

>  <CAS> (1,636)
6754-58-1

>  <URL> (1,636)
http://selleckchem.com/products/xanthohumol.html

$$$$
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free base

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1227163-84-9

>  <URL> (1,637)
http://selleckchem.com/products/azd3839.html

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LRRK2

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free base

>  <CAS> (1,638)
1234480-84-2

>  <URL> (1,638)
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>  <Synonyms> (1,639)
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>  <CAS> (1,639)
250612-42-1

>  <URL> (1,639)
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N/A

>  <Target> (1,640)
Axl,c-Met

>  <Form> (1,640)
free base

>  <CAS> (1,640)
1221713-92-3

>  <URL> (1,640)
http://selleckchem.com/products/nps-1034.html

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AMI-1.cdx
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>  <Mol_ID> (1,641)
2239

>  <Formula> (1,641)
C21H14N2Na2O9S2

>  <MolWeight> (1,641)
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>  <Cat> (1,641)
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>  <Name> (1,641)
AMI-1

>  <Synonyms> (1,641)
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>  <Target> (1,641)
Histone Methyltransferase,PRMT

>  <Form> (1,641)
disodium salt

>  <CAS> (1,641)
20324-87-2

>  <URL> (1,641)
http://selleckchem.com/products/ami-1.html

$$$$
GDC0623.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,642)
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>  <Formula> (1,642)
C16H14FIN4O3

>  <MolWeight> (1,642)
456.2102332

>  <Cat> (1,642)
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>  <Name> (1,642)
GDC-0623

>  <Synonyms> (1,642)
G-868

>  <Target> (1,642)
MEK

>  <Form> (1,642)
free base

>  <CAS> (1,642)
1168091-68-6

>  <URL> (1,642)
http://selleckchem.com/products/gdc-0623.html

$$$$
G007-LK.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,643)
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>  <Formula> (1,643)
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>  <MolWeight> (1,643)
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>  <Cat> (1,643)
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>  <Name> (1,643)
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>  <Synonyms> (1,643)
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>  <Target> (1,643)
PARP

>  <Form> (1,643)
free base

>  <CAS> (1,643)
1380672-07-0

>  <URL> (1,643)
http://selleckchem.com/products/g007-lk.html

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1256094-72-0

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1276553-09-3

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csChFnd80/01132616052D

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Pyrilamine Maleate.cdx
csChFnd80/01132616052D

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
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 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (1,648)
2246

>  <Formula> (1,648)
C21H27N3O5

>  <MolWeight> (1,648)
401.45618

>  <Cat> (1,648)
S4382

>  <Name> (1,648)
Pyrilamine Maleate

>  <Synonyms> (1,648)
Mepyramine Maleate

>  <Target> (1,648)
Histamine Receptor

>  <Form> (1,648)
maleate

>  <CAS> (1,648)
59-33-6

>  <URL> (1,648)
https://www.selleckchem.com/products/pyrilamine-maleate.html

$$$$
RTA 408.cdx
csChFnd80/01132616052D

 41 45  0  0  0  0  0  0  0  0999 V2000
    2.4234    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24  3  1  0  0  0  0
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 26 27  3  0  0  0  0
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 13 30  2  0  0  0  0
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 11 32  1  6  0  0  0
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 34 21  1  0  0  0  0
 17 35  1  1  0  0  0
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 40 37  1  0  0  0  0
 36 41  2  0  0  0  0
M  END
>  <Mol_ID> (1,649)
2247

>  <Formula> (1,649)
C33H44F2N2O3

>  <MolWeight> (1,649)
554.7108664

>  <Cat> (1,649)
S7672

>  <Name> (1,649)
Omaveloxolone (RTA-408)

>  <Synonyms> (1,649)
N/A

>  <Target> (1,649)
NF-¦ÊB,Nrf2

>  <Form> (1,649)
free base

>  <CAS> (1,649)
1474034-05-3

>  <URL> (1,649)
http://selleckchem.com/products/omaveloxolone-rta-408.html

$$$$
8-Bromo-cAMP.cdx
csChFnd80/01132616052D

 24 27  0  0  0  0  0  0  0  0999 V2000
   11.7109    6.6719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7109    5.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989    4.5695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2844    5.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2844    6.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989    7.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9538    4.8390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1300    5.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4989    8.7718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 13  7  1  1  0  0  0
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M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,650)
2248

>  <Formula> (1,650)
C10H10BrN5NaO6P

>  <MolWeight> (1,650)
430.083831

>  <Cat> (1,650)
S7857

>  <Name> (1,650)
8-Bromo-cAMP

>  <Synonyms> (1,650)
8-Br-Camp,8-Bromo-cAMP Sodium

>  <Target> (1,650)
PKA

>  <Form> (1,650)
sodium salt

>  <CAS> (1,650)
76939-46-3

>  <URL> (1,650)
http://selleckchem.com/products/8-bromo-camp.html

$$$$
Epacadostat (INCB024360).cdx
csChFnd80/01132616052D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,651)
2249

>  <Formula> (1,651)
C11H13BrFN7O4S

>  <MolWeight> (1,651)
438.2328232

>  <Cat> (1,651)
S7910

>  <Name> (1,651)
Epacadostat (INCB024360)

>  <Synonyms> (1,651)
N/A

>  <Target> (1,651)
IDO/TDO

>  <Form> (1,651)
free base

>  <CAS> (1,651)
1204669-58-8

>  <URL> (1,651)
http://selleckchem.com/products/epacadostat-incb024360.html

$$$$
TH287.cdx
csChFnd80/01132616052D

 17 18  0  0  0  0  0  0  0  0999 V2000
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    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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1609960-30-6

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GSK503.cdx
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EZH1/2,Histone Methyltransferase

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free base

>  <CAS> (1,653)
1346572-63-1

>  <URL> (1,653)
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$$$$
Oltipraz.cdx
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Oltipraz

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Nrf2

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free base

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64224-21-1

>  <URL> (1,654)
http://selleckchem.com/products/oltipraz.html

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FLLL32.cdx
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FLLL32

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>  <Target> (1,655)
IFN,Interleukins,JAK

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free base

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1226895-15-3

>  <URL> (1,655)
http://selleckchem.com/products/flll32.html

$$$$
Bromodeoxyuridine.cdx
csChFnd80/01132616052D

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5-Bromo-2'-deoxyuridine, BUdR

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DNA/RNA Synthesis

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free base

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59-14-3

>  <URL> (1,656)
http://selleckchem.com/products/bromodeoxyuridine-brdu.html

$$$$
TUDC (tauroursodeoxycholate).cdx
csChFnd80/01132616052D

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N/A

>  <Target> (1,657)
Anti-infection

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sodium salt

>  <CAS> (1,657)
35807-85-3

>  <URL> (1,657)
http://selleckchem.com/products/sodium-tauroursodeoxycholate-tudc.html

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PI3K

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free base

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1282512-48-4

>  <URL> (1,658)
http://selleckchem.com/products/gdc-0032.html

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EZH1/2,Histone Methyltransferase

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free base

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1802175-06-9

>  <URL> (1,659)
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 30 33  2  0  0  0  0
  8 34  2  0  0  0  0
M  END
>  <Mol_ID> (1,660)
2260

>  <Formula> (1,660)
C25H24N6O3

>  <MolWeight> (1,660)
456.49646

>  <Cat> (1,660)
S7877

>  <Name> (1,660)
ONO-4059 analogue

>  <Synonyms> (1,660)
ONO-WG-307

>  <Target> (1,660)
BTK

>  <Form> (1,660)
free base

>  <CAS> (1,660)
1351635-67-0

>  <URL> (1,660)
http://selleckchem.com/products/ono-4059.html

$$$$
Isoxazole 9 (ISX-9).cdx
csChFnd80/01132616052D

 16 18  0  0  0  0  0  0  0  0999 V2000
    3.3047    2.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    2.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4671    3.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6576    4.4433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    4.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625    1.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8670    3.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5527    2.0640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5812    4.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9526    2.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1568    1.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1732    2.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8361    2.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8095    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460    0.4170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 10  1  0  0  0  0
  6 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,661)
2261

>  <Formula> (1,661)
C11H10N2O2S

>  <MolWeight> (1,661)
234.2743

>  <Cat> (1,661)
S7914

>  <Name> (1,661)
Isoxazole 9 (ISX-9)

>  <Synonyms> (1,661)
N/A

>  <Target> (1,661)
TGF-beta/Smad,Wnt/beta-catenin

>  <Form> (1,661)
free base

>  <CAS> (1,661)
832115-62-5

>  <URL> (1,661)
http://selleckchem.com/products/isoxazole-9-isx-9.html

$$$$
Oleuropein.cdx
csChFnd80/01132616052D

 39 41  0  0  0  0  0  0  0  0999 V2000
    0.0095    9.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163    8.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322    7.7522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4411    8.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    9.8581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2185   10.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522    4.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4590    2.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    2.0940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8839    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8770    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6612    4.8940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2363    4.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    6.2940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    4.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817    0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116   11.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164   12.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    7.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    8.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096   14.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    9.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529    9.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897    9.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7935   11.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671   10.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4499    9.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6821    9.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8960    9.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1069    9.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1039   11.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8899   12.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6790   11.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3106   12.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3167    9.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0955    2.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453    5.5881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  7 13  1  0  0  0  0
 12 14  1  6  0  0  0
 11 15  1  1  0  0  0
  9 16  1  1  0  0  0
 16 17  1  0  0  0  0
  3 13  1  6  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  4 21  2  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
  5 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
 32 37  1  0  0  0  0
 10 38  1  6  0  0  0
  7 39  1  6  0  0  0
M  END
>  <Mol_ID> (1,662)
2262

>  <Formula> (1,662)
C25H32O13

>  <MolWeight> (1,662)
540.51378

>  <Cat> (1,662)
S7867

>  <Name> (1,662)
Oleuropein

>  <Synonyms> (1,662)
N/A

>  <Target> (1,662)
Anti-infection,Apoptosis related,Aromatase,PPAR

>  <Form> (1,662)
free base

>  <CAS> (1,662)
32619-42-4

>  <URL> (1,662)
http://selleckchem.com/products/oleuropein.html

$$$$
MMAE.cdx
csChFnd80/01132616052D

 52 53  0  0  0  0  0  0  0  0999 V2000
   12.0193    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8867    5.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7540    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1867    2.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5867    2.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2317    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4442    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6566    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8690    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0815    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2939    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5063    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2317    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4442    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4442    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0092    3.2101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6566    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0815    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2939    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0815    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0815    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2939    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5063    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5063    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    7.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    6.4229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2494    7.1229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4618    5.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    4.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.4253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    5.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    8.5180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    9.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    9.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    8.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411   10.6108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2494   11.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329   11.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576   10.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494   12.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   10.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   11.3083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6247    9.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   12.7035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   13.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  6  0  0  0
 13 14  1  0  0  0  0
  7 15  1  6  0  0  0
  1 16  1  1  0  0  0
  8 17  2  0  0  0  0
 10 18  1  6  0  0  0
 11 19  1  1  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  1  0  0  0
 29 36  1  6  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 40 38  1  1  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  6  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
 48 52  1  0  0  0  0
M  END
>  <Mol_ID> (1,663)
2263

>  <Formula> (1,663)
C39H67N5O7

>  <MolWeight> (1,663)
717.97858

>  <Cat> (1,663)
S7721

>  <Name> (1,663)
Monomethyl auristatin E (MMAE)

>  <Synonyms> (1,663)
SGD-1010

>  <Target> (1,663)
ADC Cytotoxin,Microtubule Associated

>  <Form> (1,663)
free base

>  <CAS> (1,663)
474645-27-7

>  <URL> (1,663)
http://selleckchem.com/products/monomethyl-auristatin-e-mmae.html

$$$$
Dp44mT.cdx
csChFnd80/01132616052D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CFW   7 B_NG_STER 1
M  END
>  <Mol_ID> (1,664)
2264

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C14H15N5S

>  <MolWeight> (1,664)
285.3674

>  <Cat> (1,664)
S7909

>  <Name> (1,664)
Dp44mT

>  <Synonyms> (1,664)
N/A

>  <Target> (1,664)
Others

>  <Form> (1,664)
free base

>  <CAS> (1,664)
152095-12-0

>  <URL> (1,664)
http://selleckchem.com/products/dp44mt.html

$$$$
Vidofludimus .cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,665)
2265

>  <Formula> (1,665)
C20H18FNO4

>  <MolWeight> (1,665)
355.3596232

>  <Cat> (1,665)
S7262

>  <Name> (1,665)
Vidofludimus

>  <Synonyms> (1,665)
SC12267, 4SC-101

>  <Target> (1,665)
COVID-19,Dehydrogenase

>  <Form> (1,665)
free base

>  <CAS> (1,665)
717824-30-1

>  <URL> (1,665)
http://selleckchem.com/products/vidofludimus.html

$$$$
PD-L1 inhibitor 2.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,666)
2266

>  <Formula> (1,666)
C25H29N3O3

>  <MolWeight> (1,666)
419.51606

>  <Cat> (1,666)
S7912

>  <Name> (1,666)
BMS202 (PD-1/PD-L1 inhibitor 2)

>  <Synonyms> (1,666)
N/A

>  <Target> (1,666)
PD-1/PD-L1

>  <Form> (1,666)
free base

>  <CAS> (1,666)
1675203-84-5

>  <URL> (1,666)
http://selleckchem.com/products/pd-1-pd-l1-inhibitor-2.html

$$$$
Tiplaxtinin(PAI-039).cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,667)
2267

>  <Formula> (1,667)
C24H16F3NO4

>  <MolWeight> (1,667)
439.3833496

>  <Cat> (1,667)
S7922

>  <Name> (1,667)
Tiplaxtinin (PAI-039)

>  <Synonyms> (1,667)
N/A

>  <Target> (1,667)
PAI-1

>  <Form> (1,667)
free base

>  <CAS> (1,667)
393105-53-8

>  <URL> (1,667)
http://selleckchem.com/products/tiplaxtinin-pai-039.html

$$$$
GSK2801.cdx
csChFnd80/01132616052D

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1162656-22-5

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free base

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1078166-57-0

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DDR1-IN-1

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DDR

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free base

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1449685-96-4

>  <URL> (1,674)
http://selleckchem.com/products/ddr1-in-1.html

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FGFR,PDGFR,VEGFR

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free base

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215543-92-3

>  <URL> (1,675)
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free base

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1624602-30-7

>  <URL> (1,676)
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M  END
>  <Mol_ID> (1,677)
2277

>  <Formula> (1,677)
C28H41ClN6O

>  <MolWeight> (1,677)
513.11774

>  <Cat> (1,677)
S7576

>  <Name> (1,677)
UNC2025 HCl

>  <Synonyms> (1,677)
UNC2025 hydrochloride

>  <Target> (1,677)
Axl,FLT3,Mertk,Tyro3

>  <Form> (1,677)
hydrochloride salt

>  <CAS> (1,677)
2070015-17-5

>  <URL> (1,677)
http://selleckchem.com/products/unc-2025.html

$$$$
P7C3.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,678)
2278

>  <Formula> (1,678)
C21H18Br2N2O

>  <MolWeight> (1,678)
474.18842

>  <Cat> (1,678)
S7968

>  <Name> (1,678)
P7C3

>  <Synonyms> (1,678)
N/A

>  <Target> (1,678)
NAMPT

>  <Form> (1,678)
free base

>  <CAS> (1,678)
301353-96-8

>  <URL> (1,678)
http://selleckchem.com/products/p7c3.html

$$$$
ONC201.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,679)
2279

>  <Formula> (1,679)
C24H26N4O

>  <MolWeight> (1,679)
386.48944

>  <Cat> (1,679)
S7963

>  <Name> (1,679)
TIC10 (ONC201)

>  <Synonyms> (1,679)
ONC201

>  <Target> (1,679)
Akt,Apoptosis related,ERK,TNF-alpha

>  <Form> (1,679)
free base

>  <CAS> (1,679)
1616632-77-9

>  <URL> (1,679)
http://selleckchem.com/products/tic-10.html

$$$$
Akti-1.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,680)
2280

>  <Formula> (1,680)
C34H29N7O

>  <MolWeight> (1,680)
551.64036

>  <Cat> (1,680)
S7776

>  <Name> (1,680)
Akti-1/2

>  <Synonyms> (1,680)
Akt Inhibitor VIII

>  <Target> (1,680)
Akt,Apoptosis related

>  <Form> (1,680)
free base

>  <CAS> (1,680)
612847-09-3

>  <URL> (1,680)
http://selleckchem.com/products/akti-1-2.html

$$$$
SirReal2.cdx
csChFnd80/01132616052D

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   15.7605   11.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5485   11.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1841   11.8956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3960   11.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3960    9.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9723   12.5966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3301   10.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1841   13.2974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9723   13.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8192    5.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3960   13.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6078   13.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8851   13.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0969   13.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7605   10.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0969   11.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2710    6.9959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.1841   14.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3960   12.5966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9723   15.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9723   16.8020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1841   17.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1841   18.8981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9723   19.5990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7605   18.8981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7605   17.4963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5485   19.5990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6946    1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    7.6968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6355    9.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    9.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2052    7.6968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    6.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,685)
2287

>  <Formula> (1,685)
C52H86O21

>  <MolWeight> (1,685)
1047.22664

>  <Cat> (1,685)
S5151

>  <Name> (1,685)
Gypenoside

>  <Synonyms> (1,685)
N/A

>  <Target> (1,685)
Antioxidant

>  <Form> (1,685)
Triterpenoid saponins

>  <CAS> (1,685)
15588-68-8

>  <URL> (1,685)
http://selleckchem.com/products/gypenoside.html

$$$$

csChFnd80/01132616052D

  1  0  0  0  0  0  0  0  0  0999 V2000
   15.0250  -12.2750    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (1,686)
2288

>  <Formula> (1,686)
R

>  <Cat> (1,686)
S5104

>  <Name> (1,686)
Tea polyphenol

>  <Synonyms> (1,686)
N/A

>  <Target> (1,686)
Others

>  <CAS> (1,686)
84650-60-2

>  <URL> (1,686)
http://selleckchem.com/products/tea-polyphenol.html

$$$$
S5120 Elemicin.cdx
csChFnd80/01132616052D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,687)
2289

>  <Formula> (1,687)
C12H16O3

>  <MolWeight> (1,687)
208.25364

>  <Cat> (1,687)
S5120

>  <Name> (1,687)
Elemicin

>  <Synonyms> (1,687)
3,4,5-trimethoxyallylbenzene

>  <Target> (1,687)
SCD

>  <Form> (1,687)
free base

>  <CAS> (1,687)
487-11-6

>  <URL> (1,687)
http://selleckchem.com/products/elemicin.html

$$$$
S5139 Methyl Dihydrojasmonate.cdx
csChFnd80/01132616052D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.7580    2.4144    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3263    3.7523    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4566    1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379    2.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    4.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885    4.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8566    1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780    6.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    5.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587    2.4203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4621    5.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8735    7.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2357    7.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
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 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,688)
2291

>  <Formula> (1,688)
C13H22O3

>  <MolWeight> (1,688)
226.31198

>  <Cat> (1,688)
S5139

>  <Name> (1,688)
Methyl Dihydrojasmonate

>  <Synonyms> (1,688)
Hedione, Kharismal

>  <Target> (1,688)
Others

>  <Form> (1,688)
free base

>  <CAS> (1,688)
24851-98-7

>  <URL> (1,688)
http://selleckchem.com/products/methyl-dihydrojasmonate.html

$$$$
S5138 Citral.cdx
csChFnd80/01132616052D

 12 11  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,689)
2292

>  <Formula> (1,689)
C10H16O

>  <MolWeight> (1,689)
152.23344

>  <Cat> (1,689)
S5138

>  <Name> (1,689)
Citral

>  <Synonyms> (1,689)
Geranialdehyde

>  <Target> (1,689)
Immunology & Inflammation related

>  <Form> (1,689)
free base

>  <CAS> (1,689)
5392-40-5

>  <URL> (1,689)
http://selleckchem.com/products/citral.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/01132616052D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.1078    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    4.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,690)
2293

>  <Formula> (1,690)
C8H16O2

>  <MolWeight> (1,690)
144.21144

>  <Cat> (1,690)
S3944

>  <Name> (1,690)
Valproic acid (VPA)

>  <Synonyms> (1,690)
2-Propylvaleric Acid, Valproate

>  <Target> (1,690)
Autophagy,HDAC,Mitophagy,Notch,PGC-1¦Á

>  <Form> (1,690)
free base

>  <CAS> (1,690)
99-66-1

>  <URL> (1,690)
http://selleckchem.com/products/valproic-acid.html

$$$$
S3788 Carvacrol.cdx
csChFnd80/01132616052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5  8  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,691)
2299

>  <Formula> (1,691)
C10H14O

>  <MolWeight> (1,691)
150.21756

>  <Cat> (1,691)
S3788

>  <Name> (1,691)
Carvacrol

>  <Synonyms> (1,691)
cymophenol

>  <Target> (1,691)
AChR

>  <Form> (1,691)
free base

>  <CAS> (1,691)
499-75-2

>  <URL> (1,691)
http://selleckchem.com/products/carvacrol.html

$$$$
S3779 cis-Anethol.cdx
csChFnd80/01132616052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8516    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    2.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4898    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,692)
2300

>  <Formula> (1,692)
C10H12O

>  <MolWeight> (1,692)
148.20168

>  <Cat> (1,692)
S3779

>  <Name> (1,692)
cis-Anethole

>  <Synonyms> (1,692)
(Z)-Anethole, Cis-p-Propenylanisole, Cis-p-Anethole

>  <Target> (1,692)
Others

>  <Form> (1,692)
free base

>  <CAS> (1,692)
104-46-1

>  <URL> (1,692)
http://selleckchem.com/products/cis-anethole.html

$$$$
S3853 Perillyl alcohol.cdx
csChFnd80/01132616052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4227    2.0938    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4299    3.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    4.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8543    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0718    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2842    3.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,693)
2301

>  <Formula> (1,693)
C10H16O

>  <MolWeight> (1,693)
152.23344

>  <Cat> (1,693)
S3853

>  <Name> (1,693)
Perillyl alcohol

>  <Synonyms> (1,693)
Perilla alcohol, Isocarveol

>  <Target> (1,693)
Ras

>  <Form> (1,693)
free base

>  <CAS> (1,693)
536-59-4

>  <URL> (1,693)
http://selleckchem.com/products/perillyl-alcohol.html

$$$$
S3860 Allicin.cdx
csChFnd80/01132616052D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.7322    0.8980    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.8638    0.1715    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105    0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    0.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3278    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5877    0.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,694)
2302

>  <Formula> (1,694)
C6H10OS2

>  <MolWeight> (1,694)
162.273

>  <Cat> (1,694)
S3860

>  <Name> (1,694)
Allicin

>  <Synonyms> (1,694)
diallyl thiosulfinate

>  <Target> (1,694)
Fungal

>  <Form> (1,694)
free base

>  <CAS> (1,694)
539-86-6

>  <URL> (1,694)
http://selleckchem.com/products/allicin.html

$$$$
S3871 Muscone.cdx
csChFnd80/01132616052D

 17 17  0  0  0  0  0  0  0  0999 V2000
    5.2250    2.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389    3.1270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4454    2.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    2.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517    4.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659    2.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4454    4.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    3.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659    0.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    3.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756    0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552    0.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    0.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,695)
2303

>  <Formula> (1,695)
C16H30O

>  <MolWeight> (1,695)
238.4088

>  <Cat> (1,695)
S3871

>  <Name> (1,695)
Muscone

>  <Synonyms> (1,695)
3-Methylcyclopentadecanone, Methylexaltone

>  <Target> (1,695)
Immunology & Inflammation related,Interleukins,NF-¦ÊB,NLRP3,TNF-alpha

>  <Form> (1,695)
free base

>  <CAS> (1,695)
541-91-3

>  <URL> (1,695)
http://selleckchem.com/products/muscone.html

$$$$
S3893 Bornyl acetate.cdx
csChFnd80/01132616052D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4135    2.8407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0127    1.9180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6825    4.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    1.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3335    2.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    2.1206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6052    5.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815    5.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3200    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6676    1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9590    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992    0.6804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,696)
2306

>  <Formula> (1,696)
C12H20O2

>  <MolWeight> (1,696)
196.286

>  <Cat> (1,696)
S3893

>  <Name> (1,696)
Bornyl acetate

>  <Synonyms> (1,696)
Isobornyl acetate, Bornyl acetic ether, 2-Camphanol acetate

>  <Target> (1,696)
Immunology & Inflammation related

>  <Form> (1,696)
free base

>  <CAS> (1,696)
76-49-3

>  <URL> (1,696)
http://selleckchem.com/products/bornyl-acetate.html

$$$$
HMPL-504(AZD6094, Volitinib).cdx
csChFnd80/01132616052D

 26 30  0  0  0  0  0  0  0  0999 V2000
    3.4240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0032    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6114    3.8595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6249    4.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9761    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9129    3.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2823    3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7149    4.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7781    5.7721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4087    5.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9939    5.3011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8475    6.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4781    6.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 10 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 10  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,697)
2307

>  <Formula> (1,697)
C17H15N9

>  <MolWeight> (1,697)
345.3613

>  <Cat> (1,697)
S7674

>  <Name> (1,697)
Savolitinib (AZD6094)

>  <Synonyms> (1,697)
HMPL-504, Volitinib

>  <Target> (1,697)
c-Met

>  <Form> (1,697)
free base

>  <CAS> (1,697)
1313725-88-0

>  <URL> (1,697)
http://selleckchem.com/products/hmpl-504-azd6094-volitinib.html

$$$$
S3813 Bakuchiol.cdx
csChFnd80/01132616052D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4795    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9042    2.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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(S)-(+)-Bakuchiol

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Immunology & Inflammation related

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free base

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10309-37-2

>  <URL> (1,698)
http://selleckchem.com/products/bakuchiol.html

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Bromosporine

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Epigenetic Reader Domain

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free base

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1619994-69-2

>  <URL> (1,699)
http://selleckchem.com/products/bromosporine.html

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GSK-3

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free base

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612487-72-6

>  <URL> (1,700)
http://selleckchem.com/products/azd1080.html

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csChFnd80/01132616052D

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p53

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free base

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71555-25-4

>  <URL> (1,701)
http://selleckchem.com/products/nsc319726.html

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AZD3514.cdx
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Androgen Receptor

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free base

>  <CAS> (1,702)
1240299-33-5

>  <URL> (1,702)
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$$$$
PD123319.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,703)
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C31H32N4O3

>  <MolWeight> (1,703)
508.61078

>  <Cat> (1,703)
S7098

>  <Name> (1,703)
PD123319

>  <Synonyms> (1,703)
N/A

>  <Target> (1,703)
Angiotensin Receptor

>  <Form> (1,703)
free base

>  <CAS> (1,703)
130663-39-7

>  <URL> (1,703)
http://selleckchem.com/products/pd123319.html

$$$$
SKI II (SphK-I2).cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,704)
2314

>  <Formula> (1,704)
C15H11ClN2OS

>  <MolWeight> (1,704)
302.77864

>  <Cat> (1,704)
S7176

>  <Name> (1,704)
SKI II

>  <Synonyms> (1,704)
SphK-I2

>  <Target> (1,704)
SPHK

>  <Form> (1,704)
free base

>  <CAS> (1,704)
312636-16-1

>  <URL> (1,704)
http://selleckchem.com/products/ski-ii.html

$$$$
MEK162 (ARRY-438162).cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,705)
2315

>  <Formula> (1,705)
C17H15BrF2N4O3

>  <MolWeight> (1,705)
441.2268064

>  <Cat> (1,705)
S7007

>  <Name> (1,705)
Binimetinib (MEK162)

>  <Synonyms> (1,705)
ARRY-162,ARRY-438162

>  <Target> (1,705)
Apoptosis related,Autophagy,MEK

>  <Form> (1,705)
free base

>  <CAS> (1,705)
606143-89-9

>  <URL> (1,705)
http://selleckchem.com/products/mek162.html

$$$$
brefeldin A.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,706)
2316

>  <Formula> (1,706)
C16H24O4

>  <MolWeight> (1,706)
280.35936

>  <Cat> (1,706)
S7046

>  <Name> (1,706)
Brefeldin A

>  <Synonyms> (1,706)
BFA, Cyanein, Decumbin

>  <Target> (1,706)
Antibiotics,Apoptosis related,ATPase,Autophagy,CRISPR/Cas9,Mitophagy

>  <Form> (1,706)
free base

>  <CAS> (1,706)
20350-15-6

>  <URL> (1,706)
http://selleckchem.com/products/brefeldin-a.html

$$$$
T0901317.cdx
csChFnd80/01132616052D

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free base

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895158-95-9

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M  END
>  <Mol_ID> (1,711)
2321

>  <Formula> (1,711)
C22H22ClN5O2

>  <MolWeight> (1,711)
423.89538

>  <Cat> (1,711)
S7189

>  <Name> (1,711)
Molibresib (I-BET-762)

>  <Synonyms> (1,711)
GSK525762, GSK525762A

>  <Target> (1,711)
Epigenetic Reader Domain

>  <Form> (1,711)
free base

>  <CAS> (1,711)
1260907-17-2

>  <URL> (1,711)
http://selleckchem.com/products/i-bet-762.html

$$$$
BIO (6-bromoindirubin-3-oxime).cdx
csChFnd80/01132616052D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,712)
2322

>  <Formula> (1,712)
C16H10BrN3O2

>  <MolWeight> (1,712)
356.1735

>  <Cat> (1,712)
S7198

>  <Name> (1,712)
BIO

>  <Synonyms> (1,712)
GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime, 6-Bromoindirubin-3'-oxime, MLS 2052

>  <Target> (1,712)
Apoptosis related,CDK,GSK-3,JAK

>  <Form> (1,712)
free base

>  <CAS> (1,712)
667463-62-9

>  <URL> (1,712)
http://selleckchem.com/products/bio.html

$$$$
Thiamet G.cdx
csChFnd80/01132616052D

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  3 16  1  1  0  0  0
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M  END
>  <Mol_ID> (1,713)
2323

>  <Formula> (1,713)
C9H16N2O4S

>  <MolWeight> (1,713)
248.29934

>  <Cat> (1,713)
S7213

>  <Name> (1,713)
Thiamet G

>  <Synonyms> (1,713)
N/A

>  <Target> (1,713)
OGA

>  <Form> (1,713)
free base

>  <CAS> (1,713)
1009816-48-1

>  <URL> (1,713)
http://selleckchem.com/products/thiamet-g.html

$$$$
OAC1.cdx
csChFnd80/01132616052D

 18 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,714)
2324

>  <Formula> (1,714)
C14H11N3O

>  <MolWeight> (1,714)
237.25664

>  <Cat> (1,714)
S7217

>  <Name> (1,714)
OAC1

>  <Synonyms> (1,714)
BAS 00287861

>  <Target> (1,714)
OCT

>  <Form> (1,714)
free base

>  <CAS> (1,714)
300586-90-7

>  <URL> (1,714)
http://selleckchem.com/products/oac1.html

$$$$
RepSox (E-616452, SJN 2511).cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,715)
2325

>  <Formula> (1,715)
C17H13N5

>  <MolWeight> (1,715)
287.31862

>  <Cat> (1,715)
S7223

>  <Name> (1,715)
RepSox (E-616452)

>  <Synonyms> (1,715)
SJN 2511,ALK5 Inhibitor II

>  <Target> (1,715)
TGF-beta/Smad

>  <Form> (1,715)
free base

>  <CAS> (1,715)
446859-33-2

>  <URL> (1,715)
http://selleckchem.com/products/repsox.html

$$$$
RGFP966.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,716)
2326

>  <Formula> (1,716)
C21H19FN4O

>  <MolWeight> (1,716)
362.4001632

>  <Cat> (1,716)
S7229

>  <Name> (1,716)
RGFP966

>  <Synonyms> (1,716)
N/A

>  <Target> (1,716)
HDAC

>  <Form> (1,716)
free base

>  <CAS> (1,716)
1396841-57-8

>  <URL> (1,716)
http://selleckchem.com/products/rgfp966.html

$$$$
Ferrostatin-1 (Fer-1).cdx
csChFnd80/01132616052D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,717)
2327

>  <Formula> (1,717)
C15H22N2O2

>  <MolWeight> (1,717)
262.34738

>  <Cat> (1,717)
S7243

>  <Name> (1,717)
Ferrostatin-1 (Fer-1)

>  <Synonyms> (1,717)
N/A

>  <Target> (1,717)
Ferroptosis

>  <Form> (1,717)
free base

>  <CAS> (1,717)
347174-05-4

>  <URL> (1,717)
https://www.selleckchem.com/products/ferrostatin-1.html

$$$$
AZD2858.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,718)
2328

>  <Formula> (1,718)
C21H23N7O3S

>  <MolWeight> (1,718)
453.51742

>  <Cat> (1,718)
S7253

>  <Name> (1,718)
AZD2858

>  <Synonyms> (1,718)
N/A

>  <Target> (1,718)
GSK-3

>  <Form> (1,718)
free base

>  <CAS> (1,718)
486424-20-8

>  <URL> (1,718)
http://selleckchem.com/products/azd2858.html

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/01132616052D

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  1  2  2  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,719)
2329

>  <Formula> (1,719)
C15H14O3

>  <MolWeight> (1,719)
242.26986

>  <Cat> (1,719)
S7261

>  <Name> (1,719)
Beta-Lapachone

>  <Synonyms> (1,719)
¦Â-Lapachone, ARQ-501

>  <Target> (1,719)
Topoisomerase

>  <Form> (1,719)
free base

>  <CAS> (1,719)
4707-32-8

>  <URL> (1,719)
http://selleckchem.com/products/beta-lapachone.html

$$$$
ZM39923 HCl.cdx
csChFnd80/01132616052D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,720)
2330

>  <Formula> (1,720)
C23H26ClNO

>  <MolWeight> (1,720)
367.91164

>  <Cat> (1,720)
S8004

>  <Name> (1,720)
ZM 39923 HCl

>  <Synonyms> (1,720)
N/A

>  <Target> (1,720)
JAK

>  <Form> (1,720)
HCl

>  <CAS> (1,720)
1021868-92-7

>  <URL> (1,720)
http://selleckchem.com/products/zm-39923-hcl.html

$$$$
SGC 0946.cdx
csChFnd80/01132616052D

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N/A

>  <Target> (1,721)
DOT1,Histone Methyltransferase

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free base

>  <CAS> (1,721)
1561178-17-3

>  <URL> (1,721)
http://selleckchem.com/products/sgc-0946.html

$$$$
Ro 31-8220 mesylate.cdx
csChFnd80/01132616052D

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>  <Name> (1,722)
Bisindolylmaleimide IX (Ro 31-8220 Mesylate)

>  <Synonyms> (1,722)
Bisindolylmaleimide IX Mesylate

>  <Target> (1,722)
PKC

>  <Form> (1,722)
Mesylate

>  <CAS> (1,722)
138489-18-6

>  <URL> (1,722)
http://selleckchem.com/products/ro-31-8220-mesylate.html

$$$$
AZD1981.cdx
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>  <Name> (1,723)
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>  <Synonyms> (1,723)
N/A

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GPR

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free base

>  <CAS> (1,723)
802904-66-1

>  <URL> (1,723)
http://selleckchem.com/products/azd1981.html

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>  <Formula> (1,724)
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PI3K

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free base

>  <CAS> (1,724)
1159824-67-5

>  <URL> (1,724)
http://selleckchem.com/products/czc24832.html

$$$$
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 10  6  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,725)
2335

>  <Formula> (1,725)
C27H23N7O

>  <MolWeight> (1,725)
461.51782

>  <Cat> (1,725)
S7276

>  <Name> (1,725)
SGI-1027

>  <Synonyms> (1,725)
DNA Methyltransferase Inhibitor II

>  <Target> (1,725)
Apoptosis related,DNA Methyltransferase

>  <Form> (1,725)
free base

>  <CAS> (1,725)
1020149-73-8

>  <URL> (1,725)
http://selleckchem.com/products/sgi-1027.html

$$$$
SRPIN340.cdx
csChFnd80/01132616052D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.1876    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,726)
2336

>  <Formula> (1,726)
C18H18F3N3O

>  <MolWeight> (1,726)
349.3502296

>  <Cat> (1,726)
S7270

>  <Name> (1,726)
SRPIN340

>  <Synonyms> (1,726)
N/A

>  <Target> (1,726)
Serine/threonin kinase

>  <Form> (1,726)
free base

>  <CAS> (1,726)
218156-96-8

>  <URL> (1,726)
http://selleckchem.com/products/srpin340.html

$$$$
Golgicide A.cdx
csChFnd80/01132616052D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969    5.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583    3.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    5.7229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 12  1  0  0  0  0
 12 22  1  1  0  0  0
 11 23  1  1  0  0  0
M  END
>  <Mol_ID> (1,727)
2337

>  <Formula> (1,727)
C17H14F2N2

>  <MolWeight> (1,727)
284.3032664

>  <Cat> (1,727)
S7266

>  <Name> (1,727)
Golgicide A

>  <Synonyms> (1,727)
N/A

>  <Target> (1,727)
ATPase

>  <Form> (1,727)
free base

>  <CAS> (1,727)
1139889-93-2

>  <URL> (1,727)
http://selleckchem.com/products/golgicide-a.html

$$$$
CO-1686(AVL-301).cdx
csChFnd80/01132616052D

 40 43  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.1124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.6876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 14 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 14  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,728)
2338

>  <Formula> (1,728)
C27H28F3N7O3

>  <MolWeight> (1,728)
555.5515296

>  <Cat> (1,728)
S7284

>  <Name> (1,728)
Rociletinib (CO-1686)

>  <Synonyms> (1,728)
AVL-301

>  <Target> (1,728)
EGFR

>  <Form> (1,728)
free base

>  <CAS> (1,728)
1374640-70-6

>  <URL> (1,728)
http://selleckchem.com/products/co-1686.html

$$$$
EHop-016.cdx
csChFnd80/01132616052D

 32 36  0  0  0  0  0  0  0  0999 V2000
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0931    4.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0931    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6626    1.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0549    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8778    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3084    3.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9160    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5258    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6165    7.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Rho

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1380432-32-5

>  <URL> (1,729)
http://selleckchem.com/products/ehop-016.html

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KPT-185.cdx
csChFnd80/01132616052D

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C16H16F3N3O3

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N/A

>  <Target> (1,730)
CRM1

>  <Form> (1,730)
free base

>  <CAS> (1,730)
1333151-73-7

>  <URL> (1,730)
http://selleckchem.com/products/kpt-185.html

$$$$
KPT-276.cdx
csChFnd80/01132616052D

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C16H10F8N4O

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S7251

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>  <Synonyms> (1,731)
N/A

>  <Target> (1,731)
CRM1

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free base

>  <CAS> (1,731)
1421919-75-6

>  <URL> (1,731)
http://selleckchem.com/products/kpt-276.html

$$$$
Skepinone-L.cdx
csChFnd80/01132616052D

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Skepinone-L

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CBS3830

>  <Target> (1,732)
p38 MAPK

>  <Form> (1,732)
free base

>  <CAS> (1,732)
1221485-83-1

>  <URL> (1,732)
http://selleckchem.com/products/skepinone-l.html

$$$$
aminacrine.cdx
csChFnd80/01132616052D

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9-Aminoacridine

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Aminacrine

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Anti-infection

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free base

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90-45-9

>  <URL> (1,733)
http://www.selleckchem.com/products/9-aminoacridine.html

$$$$
bendroflumethiazide.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,734)
2347

>  <Formula> (1,734)
C15H14F3N3O4S2

>  <MolWeight> (1,734)
421.4145696

>  <Cat> (1,734)
S4387

>  <Name> (1,734)
Bendroflumethiazide

>  <Synonyms> (1,734)
Bendrofluazide

>  <Target> (1,734)
Others

>  <Form> (1,734)
sulfonamide 

>  <CAS> (1,734)
73-48-3

>  <URL> (1,734)
http://selleckchem.com/products/bendroflumethiazide.html

$$$$
benzthiazide.cdx
csChFnd80/01132616052D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.9103    3.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,735)
2349

>  <Formula> (1,735)
C15H14ClN3O4S3

>  <MolWeight> (1,735)
431.93736

>  <Cat> (1,735)
S4308

>  <Name> (1,735)
Benzthiazide

>  <Synonyms> (1,735)
Benzothiazide

>  <Target> (1,735)
Others

>  <Form> (1,735)
Free Base

>  <CAS> (1,735)
91-33-8

>  <URL> (1,735)
http://www.selleckchem.com/products/benzthiazide.html

$$$$
cinoxacin.cdx
csChFnd80/01132616052D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,736)
2355

>  <Formula> (1,736)
C12H10N2O5

>  <MolWeight> (1,736)
262.2182

>  <Cat> (1,736)
S4361

>  <Name> (1,736)
Cinoxacin

>  <Synonyms> (1,736)
N/A

>  <Target> (1,736)
Bacterial

>  <Form> (1,736)
Free Base

>  <CAS> (1,736)
28657-80-9

>  <URL> (1,736)
http://selleckchem.com/products/cinoxacin.html

$$$$
clofoctol.cdx
csChFnd80/01132616052D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.1621    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,737)
2356

>  <Formula> (1,737)
C21H26Cl2O

>  <MolWeight> (1,737)
365.33654

>  <Cat> (1,737)
S4394

>  <Name> (1,737)
Clofoctol

>  <Synonyms> (1,737)
N/A

>  <Target> (1,737)
Others

>  <Form> (1,737)
Free Base

>  <CAS> (1,737)
37693-01-9

>  <URL> (1,737)
http://www.selleckchem.com/products/clofoctol.html

$$$$
DicycloMine Hydrochloride.cdx
csChFnd80/01132616052D

 23 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,738)
2357

>  <Formula> (1,738)
C19H36ClNO2

>  <MolWeight> (1,738)
345.94764

>  <Cat> (1,738)
S4373

>  <Name> (1,738)
Dicyclomine HCl

>  <Synonyms> (1,738)
Dicycloverine HCl

>  <Target> (1,738)
Others

>  <Form> (1,738)
Hydrochloride

>  <CAS> (1,738)
67-92-5

>  <URL> (1,738)
http://www.selleckchem.com/products/dicyclomine-hcl.html

$$$$
glafenine hydrochloride.cdx
csChFnd80/01132616052D

 27 28  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,739)
2361

>  <Formula> (1,739)
C19H18Cl2N2O4

>  <MolWeight> (1,739)
409.26322

>  <Cat> (1,739)
S4362

>  <Name> (1,739)
Glafenine HCl

>  <Synonyms> (1,739)
N/A

>  <Target> (1,739)
Others

>  <Form> (1,739)
hydrochloride

>  <CAS> (1,739)
65513-72-6

>  <URL> (1,739)
http://www.selleckchem.com/products/glafenine-hcl.html

$$$$
isoetharine mesylate.cdx
csChFnd80/01132616052D

 22 21  0  0  0  0  0  0  0  0999 V2000
    2.1000    7.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2000    6.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    7.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0835    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,740)
2363

>  <Formula> (1,740)
C14H25NO6S

>  <MolWeight> (1,740)
335.4164

>  <Cat> (1,740)
S4330

>  <Name> (1,740)
Isoetharine Mesylate

>  <Synonyms> (1,740)
N/A

>  <Target> (1,740)
Others

>  <Form> (1,740)
mesylate

>  <CAS> (1,740)
7279-75-6

>  <URL> (1,740)
http://www.selleckchem.com/products/isoetharine-mesylate.html

$$$$
isoxicam.cdx
csChFnd80/01132616052D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6453    1.0698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8565    1.7711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549    3.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    3.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0644    3.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4834    3.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7647    3.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7015    4.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0041    5.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0906    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661    1.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468    0.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 17 20  1  0  0  0  0
  8 21  1  0  0  0  0
  7 22  2  0  0  0  0
  7 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,741)
2364

>  <Formula> (1,741)
C14H13N3O5S

>  <MolWeight> (1,741)
335.33512

>  <Cat> (1,741)
S4398

>  <Name> (1,741)
Isoxicam

>  <Synonyms> (1,741)
N/A

>  <Target> (1,741)
Others

>  <Form> (1,741)
Free Base

>  <CAS> (1,741)
34552-84-6

>  <URL> (1,741)
http://www.selleckchem.com/products/isoxicam.html

$$$$
mepenzolate bromide.cdx
csChFnd80/01132616052D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    2.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    0.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 13  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,742)
2365

>  <Formula> (1,742)
C21H26BrNO3

>  <MolWeight> (1,742)
420.34004

>  <Cat> (1,742)
S4375

>  <Name> (1,742)
Mepenzolate Bromide

>  <Synonyms> (1,742)
N/A

>  <Target> (1,742)
Others

>  <Form> (1,742)
bromide

>  <CAS> (1,742)
76-90-4

>  <URL> (1,742)
http://www.selleckchem.com/products/mepenzolate-bromide.html

$$$$
mesoridazine besylate.cdx
csChFnd80/01132616052D

 36 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5666    5.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5666    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7790    2.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9915    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9915    5.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7790    5.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1997    5.7806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.8973    4.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5021    6.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
M  END
>  <Mol_ID> (1,743)
2367

>  <Formula> (1,743)
C27H32N2O4S3

>  <MolWeight> (1,743)
544.74898

>  <Cat> (1,743)
S4334

>  <Name> (1,743)
Mesoridazine Besylate

>  <Synonyms> (1,743)
N/A

>  <Target> (1,743)
Others

>  <Form> (1,743)
besylate

>  <CAS> (1,743)
32672-69-8

>  <URL> (1,743)
http://www.selleckchem.com/products/mesoridazine-besylate.html

$$$$
metaproterenol sulfate(orciprenaline sulfate).cdx
csChFnd80/01132616052D

 35 34  0  0  0  0  0  0  0  0999 V2000
    1.2712   10.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2808    9.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980    8.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    9.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6960   10.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0732    8.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1017   13.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3189   12.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0921   14.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7558    6.7341    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1558    6.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,744)
2368

>  <Formula> (1,744)
C22H36N2O10S

>  <MolWeight> (1,744)
520.59364

>  <Cat> (1,744)
S4335

>  <Name> (1,744)
Metaproterenol Sulfate

>  <Synonyms> (1,744)
Orciprenaline Sulfate

>  <Target> (1,744)
Others

>  <Form> (1,744)
sulfate

>  <CAS> (1,744)
5874-97-5

>  <URL> (1,744)
http://www.selleckchem.com/products/metaproterenol-sulfate.html

$$$$
metaraminol bitartrate.cdx
csChFnd80/01132616052D

 22 21  0  0  0  0  0  0  0  0999 V2000
    3.6458    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    8.4073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    7.7073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    9.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4750    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1165    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
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 15 22  1  6  0  0  0
M  END
>  <Mol_ID> (1,745)
2369

>  <Formula> (1,745)
C13H19NO8

>  <MolWeight> (1,745)
317.29186

>  <Cat> (1,745)
S4336

>  <Name> (1,745)
Metaraminol Bitartrate

>  <Synonyms> (1,745)
Metaradrine Bitartrate

>  <Target> (1,745)
Others

>  <Form> (1,745)
bitartrate

>  <CAS> (1,745)
33402-03-8

>  <URL> (1,745)
http://www.selleckchem.com/products/metaraminol-bitartrate.html

$$$$
meticrane.cdx
csChFnd80/01132616052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1626    3.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9561    3.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
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  1 14  1  0  0  0  0
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 14 16  2  0  0  0  0
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M  END
>  <Mol_ID> (1,746)
2370

>  <Formula> (1,746)
C10H13NO4S2

>  <MolWeight> (1,746)
275.34452

>  <Cat> (1,746)
S4339

>  <Name> (1,746)
Meticrane

>  <Synonyms> (1,746)
N/A

>  <Target> (1,746)
Chloride Channel,Sodium Channel

>  <Form> (1,746)
Free Base

>  <CAS> (1,746)
1084-65-7

>  <URL> (1,746)
http://www.selleckchem.com/products/meticrane.html

$$$$
nialamide.cdx
csChFnd80/01132616052D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8783    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,747)
2372

>  <Formula> (1,747)
C16H18N4O2

>  <MolWeight> (1,747)
298.33972

>  <Cat> (1,747)
S4342

>  <Name> (1,747)
Nialamide

>  <Synonyms> (1,747)
N/A

>  <Target> (1,747)
MAO

>  <Form> (1,747)
Free Base

>  <CAS> (1,747)
51-12-7

>  <URL> (1,747)
http://www.selleckchem.com/products/nialamide.html

$$$$
nifenazone.cdx
csChFnd80/01132616052D

 23 25  0  0  0  0  0  0  0  0999 V2000
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    3.7801    5.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488    5.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    6.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2082    8.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    9.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    9.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,748)
2373

>  <Formula> (1,748)
C17H16N4O2

>  <MolWeight> (1,748)
308.33454

>  <Cat> (1,748)
S4401

>  <Name> (1,748)
Nifenazone

>  <Synonyms> (1,748)
N/A

>  <Target> (1,748)
Others

>  <Form> (1,748)
Free Base

>  <CAS> (1,748)
2139-47-1

>  <URL> (1,748)
http://www.selleckchem.com/products/nifenazone.html

$$$$
pasiniazid.cdx
csChFnd80/01132616052D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6083    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6083    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6083    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0331    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8207    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,749)
2375

>  <Formula> (1,749)
C13H14N4O4

>  <MolWeight> (1,749)
290.27466

>  <Cat> (1,749)
S4404

>  <Name> (1,749)
Pasiniazid

>  <Synonyms> (1,749)
Paraniazide,Pasiniazide

>  <Target> (1,749)
Bacterial

>  <Form> (1,749)
Isonicotinic

>  <CAS> (1,749)
2066-89-9

>  <URL> (1,749)
http://www.selleckchem.com/products/pasiniazid.html

$$$$
pentoxifylline.cdx
csChFnd80/01132616052D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0440    1.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8698    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0440    3.9414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4767    5.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,750)
2376

>  <Formula> (1,750)
C13H18N4O3

>  <MolWeight> (1,750)
278.30702

>  <Cat> (1,750)
S4345

>  <Name> (1,750)
Pentoxifylline

>  <Synonyms> (1,750)
N/A

>  <Target> (1,750)
PDE

>  <Form> (1,750)
Free Base

>  <CAS> (1,750)
6493-05-6

>  <URL> (1,750)
http://www.selleckchem.com/products/pentoxifylline.html

$$$$
pimozide.cdx
csChFnd80/01132616052D

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    2.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033    3.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    4.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004    5.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487    5.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393    4.9683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927    6.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309    6.6784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    7.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2477    4.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296    2.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489    2.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6711    2.8505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6692    4.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4592    4.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8794    2.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0835    2.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3028    2.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4970    2.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4970    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7211    2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6982    0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9183    0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1293    0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1349    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9237    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3377    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7372    4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7355    6.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5302    7.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3105    6.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3078    4.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5302    8.4060    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 21 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 21  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,751)
2378

>  <Formula> (1,751)
C28H29F2N3O

>  <MolWeight> (1,751)
461.5461664

>  <Cat> (1,751)
S4358

>  <Name> (1,751)
Pimozide

>  <Synonyms> (1,751)
Orap, R6238

>  <Target> (1,751)
5-HT Receptor,Adrenergic Receptor,Dopamine Receptor,STAT

>  <Form> (1,751)
Free Base

>  <CAS> (1,751)
2062-78-4

>  <URL> (1,751)
http://www.selleckchem.com/products/pimozide.html

$$$$
proadifen hydrochloride .cdx
csChFnd80/01132616052D

 27 27  0  0  0  0  0  0  0  0999 V2000
    5.6871    7.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3870    5.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    5.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    8.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3870    8.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    3.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    0.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8803    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  3 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,752)
2379

>  <Formula> (1,752)
C23H32ClNO2

>  <MolWeight> (1,752)
389.95868

>  <Cat> (1,752)
S4381

>  <Name> (1,752)
Proadifen HCl

>  <Synonyms> (1,752)
SKF 525-A HCl

>  <Target> (1,752)
CYP450

>  <Form> (1,752)
hydrochloride

>  <CAS> (1,752)
62-68-0

>  <URL> (1,752)
http://www.selleckchem.com/products/proadifen-hcl.html

$$$$
procodazole.cdx
csChFnd80/01132616052D

 14 15  0  0  0  0  0  0  0  0999 V2000
    6.9572    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5843    0.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9215    0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2945    1.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3123    2.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7891    3.1188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6942    2.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1856    0.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448    2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    2.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460    3.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,753)
2380

>  <Formula> (1,753)
C10H10N2O2

>  <MolWeight> (1,753)
190.1986

>  <Cat> (1,753)
S4408

>  <Name> (1,753)
Procodazole

>  <Synonyms> (1,753)
Propazol, 2-Benzimidazolepropionic acid, 3-(1H-benzimidazole-2) propanoic acid

>  <Target> (1,753)
Antiviral,Bacterial

>  <Form> (1,753)
Free Base

>  <CAS> (1,753)
23249-97-0

>  <URL> (1,753)
http://www.selleckchem.com/products/procodazole.html

$$$$
terfenadine.cdx
csChFnd80/01132616052D

 35 38  0  0  0  0  0  0  0  0999 V2000
    3.5000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.7751    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.2000    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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Terfenadine

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>  <Target> (1,754)
Calcium Channel,Caspase,Histamine Receptor,NCX,Potassium Channel

>  <Form> (1,754)
Free Base

>  <CAS> (1,754)
50679-08-8

>  <URL> (1,754)
http://www.selleckchem.com/products/terfenadine.html

$$$$
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csChFnd80/01132616052D

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>  <Cat> (1,755)
S5563

>  <Name> (1,755)
Thioridazine hydrochloride

>  <Synonyms> (1,755)
Aldazine, Mellaril

>  <Target> (1,755)
5-HT Receptor

>  <Form> (1,755)
hydrochloride

>  <CAS> (1,755)
130-61-0

>  <URL> (1,755)
http://selleckchem.com/products/thioridazine-hydrochloride.html

$$$$
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>  <Target> (1,756)
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free base

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1059734-66-5

>  <URL> (1,756)
http://selleckchem.com/products/bms-833923.html

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1191252-49-9

>  <URL> (1,757)
http://selleckchem.com/products/iowh032.html

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>  <Mol_ID> (1,758)
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>  <Formula> (1,758)
C20H22N2O5

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370.39908

>  <Cat> (1,758)
S7295

>  <Name> (1,758)
Apabetalone (RVX-208)

>  <Synonyms> (1,758)
RVX-000222

>  <Target> (1,758)
Epigenetic Reader Domain

>  <Form> (1,758)
free base

>  <CAS> (1,758)
1044870-39-4

>  <URL> (1,758)
http://selleckchem.com/products/rvx-208.html

$$$$
XL019.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,759)
2390

>  <Formula> (1,759)
C25H28N6O2

>  <MolWeight> (1,759)
444.52882

>  <Cat> (1,759)
S7036

>  <Name> (1,759)
XL019

>  <Synonyms> (1,759)
N/A

>  <Target> (1,759)
JAK

>  <Form> (1,759)
free base

>  <CAS> (1,759)
945755-56-6

>  <URL> (1,759)
http://selleckchem.com/products/xl019.html

$$$$
trimipramine maleate.cdx
csChFnd80/01132616052D

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>  <Formula> (1,760)
C24H30N2O4

>  <MolWeight> (1,760)
410.506

>  <Cat> (1,760)
S4416

>  <Name> (1,760)
Trimipramine Maleate

>  <Synonyms> (1,760)
N/A

>  <Target> (1,760)
Others

>  <Form> (1,760)
maleate

>  <CAS> (1,760)
521-78-8

>  <URL> (1,760)
http://www.selleckchem.com/products/trimipramine-maleate.html

$$$$
CFTRinh 172.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,761)
2392

>  <Formula> (1,761)
C18H10F3NO3S2

>  <MolWeight> (1,761)
409.4021096

>  <Cat> (1,761)
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>  <Name> (1,761)
CFTRinh-172

>  <Synonyms> (1,761)
CFTR inhibitor 172

>  <Target> (1,761)
CFTR

>  <Form> (1,761)
free base

>  <CAS> (1,761)
307510-92-5

>  <URL> (1,761)
http://selleckchem.com/products/cftrinh-172.html

$$$$
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SSR

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FGFR

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free base

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848318-25-2

>  <URL> (1,762)
http://selleckchem.com/products/ssr128129e.html

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TAK-632.cdx
csChFnd80/01132616052D

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>  <Name> (1,763)
TAK-632

>  <Synonyms> (1,763)
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>  <Target> (1,763)
Raf

>  <Form> (1,763)
free base

>  <CAS> (1,763)
1228591-30-7

>  <URL> (1,763)
http://selleckchem.com/products/tak-632.html

$$$$
Tasisulam (LY573636).cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,764)
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>  <Formula> (1,764)
C11H6BrCl2NO3S2

>  <MolWeight> (1,764)
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>  <Cat> (1,764)
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>  <Name> (1,764)
Tasisulam

>  <Synonyms> (1,764)
LY573636

>  <Target> (1,764)
Caspase

>  <Form> (1,764)
free base

>  <CAS> (1,764)
519055-62-0

>  <URL> (1,764)
http://selleckchem.com/products/tasisulam.html

$$$$
UNC1999.cdx
csChFnd80/01132616052D

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>  <Formula> (1,765)
C33H43N7O2

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>  <Cat> (1,765)
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>  <Name> (1,765)
UNC1999

>  <Synonyms> (1,765)
N/A

>  <Target> (1,765)
Apoptosis related,Autophagy,EZH1/2,Histone Methyltransferase

>  <Form> (1,765)
free base

>  <CAS> (1,765)
1431612-23-5

>  <URL> (1,765)
http://selleckchem.com/products/unc1999.html

$$$$
GSK2606414.cdx
csChFnd80/01132616052D

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>  <Formula> (1,766)
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>  <MolWeight> (1,766)
451.4437096

>  <Cat> (1,766)
S7307

>  <Name> (1,766)
GSK2606414

>  <Synonyms> (1,766)
N/A

>  <Target> (1,766)
Apoptosis related,Autophagy,PERK

>  <Form> (1,766)
free base

>  <CAS> (1,766)
1337531-36-8

>  <URL> (1,766)
http://selleckchem.com/products/gsk2606414.html

$$$$
JIB04 (NSC693627).cdx
csChFnd80/01132616052D

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2398

>  <Formula> (1,767)
C17H13ClN4

>  <MolWeight> (1,767)
308.76492

>  <Cat> (1,767)
S7281

>  <Name> (1,767)
JIB-04

>  <Synonyms> (1,767)
NSC 693627

>  <Target> (1,767)
Apoptosis related,Histone Demethylase,JMJD

>  <Form> (1,767)
free base

>  <CAS> (1,767)
199596-05-9

>  <URL> (1,767)
http://selleckchem.com/products/jib-04.html

$$$$
ZCL 278.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,768)
2399

>  <Formula> (1,768)
C21H19BrClN5O4S2

>  <MolWeight> (1,768)
584.89366

>  <Cat> (1,768)
S7293

>  <Name> (1,768)
ZCL278

>  <Synonyms> (1,768)
N/A

>  <Target> (1,768)
Rho

>  <Form> (1,768)
free base

>  <CAS> (1,768)
587841-73-4

>  <URL> (1,768)
http://selleckchem.com/products/zcl278.html

$$$$
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csChFnd80/01132616052D

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>  <Mol_ID> (1,769)
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>  <Formula> (1,769)
C22H22FN5O3

>  <MolWeight> (1,769)
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>  <Cat> (1,769)
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>  <Name> (1,769)
Spebrutinib (CC-292)

>  <Synonyms> (1,769)
AVL-292

>  <Target> (1,769)
BTK

>  <Form> (1,769)
free base

>  <CAS> (1,769)
1202757-89-8

>  <URL> (1,769)
http://selleckchem.com/products/avl-292.html

$$$$
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M  END
>  <Mol_ID> (1,770)
2401

>  <Formula> (1,770)
C15H10Cl2N2O2S

>  <MolWeight> (1,770)
353.2231

>  <Cat> (1,770)
S7162

>  <Name> (1,770)
Mdivi-1

>  <Synonyms> (1,770)
Mitochondrial division inhibitor 1

>  <Target> (1,770)
Apoptosis related,Dynamin,Mitophagy

>  <Form> (1,770)
free base

>  <CAS> (1,770)
338967-87-6

>  <URL> (1,770)
http://selleckchem.com/products/mdivi-1.html

$$$$
AZ191.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,771)
2402

>  <Formula> (1,771)
C24H27N7O

>  <MolWeight> (1,771)
429.51748

>  <Cat> (1,771)
S7338

>  <Name> (1,771)
AZ191

>  <Synonyms> (1,771)
N/A

>  <Target> (1,771)
DYRK

>  <Form> (1,771)
free base

>  <CAS> (1,771)
1594092-37-1

>  <URL> (1,771)
http://selleckchem.com/products/az191.html

$$$$
MM-102.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,772)
2403

>  <Formula> (1,772)
C35H49F2N7O4

>  <MolWeight> (1,772)
669.8048664

>  <Cat> (1,772)
S7265

>  <Name> (1,772)
MM-102

>  <Synonyms> (1,772)
HMTase Inhibitor IX

>  <Target> (1,772)
Histone Methyltransferase,MLL

>  <Form> (1,772)
free base

>  <CAS> (1,772)
1417329-24-8

>  <URL> (1,772)
http://selleckchem.com/products/mm-102.html

$$$$
Rilpivirine.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,773)
2404

>  <Formula> (1,773)
C22H18N6

>  <MolWeight> (1,773)
366.41852

>  <Cat> (1,773)
S7303

>  <Name> (1,773)
Rilpivirine

>  <Synonyms> (1,773)
R278474, TMC278, DB08864

>  <Target> (1,773)
Reverse Transcriptase

>  <Form> (1,773)
free base

>  <CAS> (1,773)
500287-72-9

>  <URL> (1,773)
http://selleckchem.com/products/rilpivirine.html

$$$$
JSH-23.cdx
csChFnd80/01132616052D

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S7351

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JSH-23

>  <Synonyms> (1,774)
N/A

>  <Target> (1,774)
NF-¦ÊB

>  <Form> (1,774)
free base

>  <CAS> (1,774)
749886-87-1

>  <URL> (1,774)
http://selleckchem.com/products/jsh-23.html

$$$$
Sorafenib.cdx
csChFnd80/01132616052D

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2406

>  <Formula> (1,775)
C21H16ClF3N4O3

>  <MolWeight> (1,775)
464.8249496

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S7397

>  <Name> (1,775)
Sorafenib (BAY 43-9006)

>  <Synonyms> (1,775)
NSC-724772,BAY 43-9006

>  <Target> (1,775)
Apoptosis related,Autophagy,Ferroptosis,FLT3,PDGFR,Raf,VEGFR

>  <Form> (1,775)
Free Base

>  <CAS> (1,775)
284461-73-0

>  <URL> (1,775)
http://selleckchem.com/products/sorafenib.html

$$$$
RG2833 (RGFP109).cdx
csChFnd80/01132616052D

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>  <Formula> (1,776)
C20H25N3O2

>  <MolWeight> (1,776)
339.4314

>  <Cat> (1,776)
S7292

>  <Name> (1,776)
RG2833 (RGFP109)

>  <Synonyms> (1,776)
N/A

>  <Target> (1,776)
HDAC

>  <Form> (1,776)
free base

>  <CAS> (1,776)
1215493-56-3

>  <URL> (1,776)
http://selleckchem.com/products/rg2833-rgfp109.html

$$$$
PF-562271.cdx
csChFnd80/01132616052D

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>  <Formula> (1,777)
C21H21ClF3N7O3S

>  <MolWeight> (1,777)
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>  <Cat> (1,777)
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>  <Name> (1,777)
PF-562271 HCl

>  <Synonyms> (1,777)
N/A

>  <Target> (1,777)
CDK,FAK,Pyk2

>  <Form> (1,777)
Hydrochloride

>  <CAS> (1,777)
939791-41-0

>  <URL> (1,777)
http://selleckchem.com/products/pf-562271-hcl.html

$$$$
STF-118804.cdx
csChFnd80/01132616052D

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1418013-75-8

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csChFnd80/01132616052D

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1243244-14-5

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AZ20.cdx
csChFnd80/01132616052D

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C26H22FN7O3

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>  <Name> (1,787)
CNX-774

>  <Synonyms> (1,787)
N/A

>  <Target> (1,787)
BTK

>  <Form> (1,787)
free base

>  <CAS> (1,787)
1202759-32-7

>  <URL> (1,787)
http://selleckchem.com/products/cnx-774.html

$$$$
LM-3096 IWP L6.cdx
csChFnd80/01132616052D

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>  <Formula> (1,788)
C25H20N4O2S2

>  <MolWeight> (1,788)
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>  <Cat> (1,788)
S7301

>  <Name> (1,788)
IWP-L6

>  <Synonyms> (1,788)
Porcn Inhibitor III

>  <Target> (1,788)
PORCN

>  <Form> (1,788)
free base

>  <CAS> (1,788)
1427782-89-5

>  <URL> (1,788)
http://selleckchem.com/products/iwp-l6.html

$$$$
SGC-CBP30.cdx
csChFnd80/01132616052D

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2422

>  <Formula> (1,789)
C28H33ClN4O3

>  <MolWeight> (1,789)
509.03962

>  <Cat> (1,789)
S7256

>  <Name> (1,789)
SGC-CBP30

>  <Synonyms> (1,789)
N/A

>  <Target> (1,789)
Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (1,789)
free base

>  <CAS> (1,789)
1613695-14-9

>  <URL> (1,789)
http://selleckchem.com/products/sgc-cbp30.html

$$$$
VE-822.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,790)
2423

>  <Formula> (1,790)
C24H25N5O3S

>  <MolWeight> (1,790)
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>  <Cat> (1,790)
S7102

>  <Name> (1,790)
Berzosertib (VE-822)

>  <Synonyms> (1,790)
VX970, M6620

>  <Target> (1,790)
ATM/ATR

>  <Form> (1,790)
free base

>  <CAS> (1,790)
1232416-25-9

>  <URL> (1,790)
http://selleckchem.com/products/ve-822.html

$$$$
LM-3228 AR-A014418.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,800)
2436

>  <Formula> (1,800)
C17H30N2O5

>  <MolWeight> (1,800)
342.4305

>  <Cat> (1,800)
S7393

>  <Name> (1,800)
Aloxistatin (E64d)

>  <Synonyms> (1,800)
E-64d

>  <Target> (1,800)
COVID-19,Cysteine Protease

>  <Form> (1,800)
free base

>  <CAS> (1,800)
88321-09-9

>  <URL> (1,800)
http://selleckchem.com/products/Aloxistatin.html

$$$$
BTB06584.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,801)
2437

>  <Formula> (1,801)
C19H12ClNO6S

>  <MolWeight> (1,801)
417.81968

>  <Cat> (1,801)
S7460

>  <Name> (1,801)
BTB06584

>  <Synonyms> (1,801)
N/A

>  <Target> (1,801)
ATPase

>  <Form> (1,801)
free base

>  <CAS> (1,801)
219793-45-0

>  <URL> (1,801)
http://selleckchem.com/products/btb06584.html

$$$$
LM-3130 CW069.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,802)
2438

>  <Formula> (1,802)
C23H21IN2O3

>  <MolWeight> (1,802)
500.32891

>  <Cat> (1,802)
S7336

>  <Name> (1,802)
CW069

>  <Synonyms> (1,802)
N/A

>  <Target> (1,802)
Microtubule Associated

>  <Form> (1,802)
free base

>  <CAS> (1,802)
1594094-64-0

>  <URL> (1,802)
http://selleckchem.com/products/cw069.html

$$$$
LM-3230 NH125.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,803)
2439

>  <Formula> (1,803)
C27H45IN2

>  <MolWeight> (1,803)
524.56407

>  <Cat> (1,803)
S7436

>  <Name> (1,803)
NH125

>  <Synonyms> (1,803)
N/A

>  <Target> (1,803)
CaMK

>  <Form> (1,803)
iodide

>  <CAS> (1,803)
278603-08-0

>  <URL> (1,803)
http://selleckchem.com/products/nh125.html

$$$$
NSC697923.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,804)
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S7142

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NSC697923

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N/A

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BMI-1

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315704-66-6

>  <URL> (1,805)
http://selleckchem.com/products/ptc-209.html

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442632-72-6

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eIF,PERK,phosphatase

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free base

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1164470-53-4

>  <URL> (1,807)
http://selleckchem.com/products/sal003.html

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200933-27-3

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>  <MolWeight> (1,815)
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>  <Cat> (1,815)
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Birabresib (OTX015)

>  <Synonyms> (1,815)
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>  <Target> (1,815)
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>  <Form> (1,815)
free base

>  <CAS> (1,815)
202590-98-5

>  <URL> (1,815)
http://selleckchem.com/products/otx015.html

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>  <Formula> (1,816)
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>  <MolWeight> (1,816)
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>  <Cat> (1,816)
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VGX-1027

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GIT 27

>  <Target> (1,816)
Immunology & Inflammation related

>  <Form> (1,816)
free base

>  <CAS> (1,816)
6501-72-0

>  <URL> (1,816)
http://selleckchem.com/products/vgx-1027.html

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csChFnd80/01132616052D

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2453

>  <Formula> (1,817)
C27H29ClN6O2

>  <MolWeight> (1,817)
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>  <Cat> (1,817)
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>  <Name> (1,817)
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>  <Synonyms> (1,817)
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>  <Target> (1,817)
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>  <Form> (1,817)
free base

>  <CAS> (1,817)
288250-47-5

>  <URL> (1,817)
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>  <Target> (1,818)
HDAC

>  <Form> (1,818)
free base

>  <CAS> (1,818)
1403783-31-2

>  <URL> (1,818)
http://selleckchem.com/products/nexturastat-a.html

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1285702-20-6

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411.45914

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>  <Name> (1,824)
Entospletinib (GS-9973)

>  <Synonyms> (1,824)
N/A

>  <Target> (1,824)
Syk

>  <Form> (1,824)
free base

>  <CAS> (1,824)
1229208-44-9

>  <URL> (1,824)
http://selleckchem.com/products/gs-9973.html

$$$$
K-Ras(G12C) inhibitor 6.cdx
csChFnd80/01132616052D

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2461

>  <Formula> (1,825)
C17H22Cl2N2O3S

>  <MolWeight> (1,825)
405.33918

>  <Cat> (1,825)
S7333

>  <Name> (1,825)
K-Ras(G12C) inhibitor 6

>  <Synonyms> (1,825)
N/A

>  <Target> (1,825)
Ras

>  <Form> (1,825)
free base

>  <CAS> (1,825)
2060530-16-5

>  <URL> (1,825)
http://selleckchem.com/products/k-ras-g12c-inhibitor-6.html

$$$$
DMH1.cdx
csChFnd80/01132616052D

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2462

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C24H20N4O

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380.4418

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S7146

>  <Name> (1,826)
DMH1

>  <Synonyms> (1,826)
N/A

>  <Target> (1,826)
Autophagy,TGF-beta/Smad

>  <Form> (1,826)
free base

>  <CAS> (1,826)
1206711-16-1

>  <URL> (1,826)
http://selleckchem.com/products/dmh1.html

$$$$
LDN-212854.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,827)
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>  <Formula> (1,827)
C25H22N6

>  <MolWeight> (1,827)
406.48238

>  <Cat> (1,827)
S7147

>  <Name> (1,827)
LDN-212854

>  <Synonyms> (1,827)
BMP Inhibitor III

>  <Target> (1,827)
TGF-beta/Smad

>  <Form> (1,827)
free base

>  <CAS> (1,827)
1432597-26-6

>  <URL> (1,827)
http://selleckchem.com/products/ldn-212854.html

$$$$
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csChFnd80/01132616052D

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    0.0000    6.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    5.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3993    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8299    8.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5299    9.9784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4604    9.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9222   10.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    8.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1757    7.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9986    6.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3909    6.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9603    8.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1374    9.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2138    5.5942    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  1  0  0  0  0
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 23 17  1  0  0  0  0
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 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,828)
2464

>  <Formula> (1,828)
C30H27BrN4O2

>  <MolWeight> (1,828)
555.46498

>  <Cat> (1,828)
S7467

>  <Name> (1,828)
LB42708

>  <Synonyms> (1,828)
N/A

>  <Target> (1,828)
FTase,Transferase

>  <Form> (1,828)
free base

>  <CAS> (1,828)
226929-39-1

>  <URL> (1,828)
http://selleckchem.com/products/lb42708.html

$$$$
CGP 57380.cdx
csChFnd80/01132616052D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.8641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646    3.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    4.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666    5.0284    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
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  6  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,829)
2465

>  <Formula> (1,829)
C11H9FN6

>  <MolWeight> (1,829)
244.2277632

>  <Cat> (1,829)
S7421

>  <Name> (1,829)
CGP 57380

>  <Synonyms> (1,829)
N/A

>  <Target> (1,829)
Apoptosis related,MNK,Wnt/beta-catenin

>  <Form> (1,829)
free base

>  <CAS> (1,829)
522629-08-9

>  <URL> (1,829)
http://selleckchem.com/products/cgp57380.html

$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/01132616052D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.8438    2.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4259    2.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1370    4.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2688    2.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    0.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810    2.0999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4810    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2686    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4811    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1183    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3308    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5432    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3308    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  1  0  0  0
  2  3  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
 10  6  1  0  0  0  0
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 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
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 12 15  1  0  0  0  0
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 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,830)
2466

>  <Formula> (1,830)
C15H26N2O5

>  <MolWeight> (1,830)
314.37734

>  <Cat> (1,830)
S7392

>  <Name> (1,830)
Loxistatin Acid (E-64C)

>  <Synonyms> (1,830)
NSC 694279, EP 475

>  <Target> (1,830)
COVID-19,Cysteine Protease

>  <Form> (1,830)
free base

>  <CAS> (1,830)
76684-89-4

>  <URL> (1,830)
http://selleckchem.com/products/loxistatin-acid-e-64c.html

$$$$
Dimethyloxalylglycine (DMOG).cdx
csChFnd80/01132616052D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,831)
2467

>  <Formula> (1,831)
C6H9NO5

>  <MolWeight> (1,831)
175.13936

>  <Cat> (1,831)
S7483

>  <Name> (1,831)
DMOG

>  <Synonyms> (1,831)
Dimethyloxalylglycine

>  <Target> (1,831)
Autophagy,HIF,Hydroxylase

>  <Form> (1,831)
free base

>  <CAS> (1,831)
89464-63-1

>  <URL> (1,831)
http://selleckchem.com/products/dmog.html

$$$$
NMS-E973.cdx
csChFnd80/01132616052D

 33 36  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7660    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9646    5.9087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9263    7.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4957    8.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6729    9.7456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2805    9.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7111    8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2423   11.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
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 11 12  2  0  0  0  0
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 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,832)
2469

>  <Formula> (1,832)
C22H22N4O7

>  <MolWeight> (1,832)
454.43268

>  <Cat> (1,832)
S7282

>  <Name> (1,832)
NMS-E973

>  <Synonyms> (1,832)
N/A

>  <Target> (1,832)
HSP (HSP90)

>  <Form> (1,832)
free base

>  <CAS> (1,832)
1253584-84-7

>  <URL> (1,832)
http://selleckchem.com/products/nms-e973.html

$$$$
OG-L002.cdx
csChFnd80/01132616052D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6746    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9746    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,833)
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>  <Formula> (1,833)
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>  <Name> (1,833)
OG-L002

>  <Synonyms> (1,833)
N/A

>  <Target> (1,833)
Histone Demethylase,LSD1

>  <Form> (1,833)
free base

>  <CAS> (1,833)
1357302-64-7

>  <URL> (1,833)
http://selleckchem.com/products/og-l002.html

$$$$
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>  <Mol_ID> (1,834)
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>  <MolWeight> (1,834)
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>  <Cat> (1,834)
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>  <Name> (1,834)
C646

>  <Synonyms> (1,834)
N/A

>  <Target> (1,834)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (1,834)
free base

>  <CAS> (1,834)
328968-36-1

>  <URL> (1,834)
http://selleckchem.com/products/c646.html

$$$$
UNC1215.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,835)
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>  <Formula> (1,835)
C32H43N5O2

>  <MolWeight> (1,835)
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>  <Cat> (1,835)
S7088

>  <Name> (1,835)
UNC1215

>  <Synonyms> (1,835)
N/A

>  <Target> (1,835)
Epigenetic Reader Domain

>  <Form> (1,835)
free base

>  <CAS> (1,835)
1415800-43-9

>  <URL> (1,835)
http://selleckchem.com/products/nuc1215.html

$$$$
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csChFnd80/01132616052D

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>  <Mol_ID> (1,836)
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>  <Formula> (1,836)
C28H33N7O2

>  <MolWeight> (1,836)
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>  <Cat> (1,836)
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>  <Name> (1,836)
Osimertinib (AZD9291)

>  <Synonyms> (1,836)
Mereletinib

>  <Target> (1,836)
EGFR

>  <Form> (1,836)
free base

>  <CAS> (1,836)
1421373-65-0

>  <URL> (1,836)
http://selleckchem.com/products/azd9291.html

$$$$
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csChFnd80/01132616052D

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PARP,Wnt/beta-catenin

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free base

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838818-26-1

>  <URL> (1,845)
http://selleckchem.com/products/wiki4.html

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Losmapimod (GW856553X)

>  <Synonyms> (1,846)
GW856553, GSK-AHAB

>  <Target> (1,846)
Apoptosis related,Autophagy,p38 MAPK

>  <Form> (1,846)
free base

>  <CAS> (1,846)
585543-15-3

>  <URL> (1,846)
http://selleckchem.com/products/losmapimod-gw856553x.html

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MDM2/MDMX

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free base

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1364488-67-4

>  <URL> (1,847)
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1374828-69-9

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M  END
>  <Mol_ID> (1,853)
2492

>  <Formula> (1,853)
C24H20F3N5O4S

>  <MolWeight> (1,853)
531.5069096

>  <Cat> (1,853)
S7218

>  <Name> (1,853)
Alvelestat (AZD9668)

>  <Synonyms> (1,853)
Avelestat

>  <Target> (1,853)
Serine Protease

>  <Form> (1,853)
free base

>  <CAS> (1,853)
848141-11-7

>  <URL> (1,853)
http://selleckchem.com/products/avelestat-azd9668.html

$$$$
Darapladib.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,854)
2493

>  <Formula> (1,854)
C36H38F4N4O2S

>  <MolWeight> (1,854)
666.7711328

>  <Cat> (1,854)
S7520

>  <Name> (1,854)
Darapladib (SB-480848)

>  <Synonyms> (1,854)
N/A

>  <Target> (1,854)
Phospholipase (e.g. PLA)

>  <Form> (1,854)
free base

>  <CAS> (1,854)
356057-34-6

>  <URL> (1,854)
http://selleckchem.com/products/darapladib-sb-480848.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,855)
2495

>  <Formula> (1,855)
C27H32ClNO4S

>  <MolWeight> (1,855)
502.06528

>  <Cat> (1,855)
S7177

>  <Name> (1,855)
PF-543 hydrochloride

>  <Synonyms> (1,855)
N/A

>  <Target> (1,855)
Apoptosis related,Autophagy,SPHK

>  <Form> (1,855)
hydrochloride

>  <CAS> (1,855)
1706522-79-3

>  <URL> (1,855)
http://selleckchem.com/products/pf-543.html

$$$$
AZD1208.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,856)
2496

>  <Formula> (1,856)
C21H21N3O2S

>  <MolWeight> (1,856)
379.47534

>  <Cat> (1,856)
S7104

>  <Name> (1,856)
AZD1208

>  <Synonyms> (1,856)
N/A

>  <Target> (1,856)
Apoptosis related,Autophagy,Pim

>  <Form> (1,856)
free base

>  <CAS> (1,856)
1204144-28-4

>  <URL> (1,856)
http://selleckchem.com/products/azd-1208.html

$$$$
INH1.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,857)
2497

>  <Formula> (1,857)
C18H16N2OS

>  <MolWeight> (1,857)
308.39744

>  <Cat> (1,857)
S7493

>  <Name> (1,857)
INH1

>  <Synonyms> (1,857)
IBT 13131

>  <Target> (1,857)
Microtubule Associated

>  <Form> (1,857)
free base

>  <CAS> (1,857)
313553-47-8

>  <URL> (1,857)
http://selleckchem.com/products/inh1.html

$$$$
PTC-209 HBr.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,858)
2498

>  <Formula> (1,858)
C17H14Br3N5OS

>  <MolWeight> (1,858)
576.10296

>  <Cat> (1,858)
S7539

>  <Name> (1,858)
PTC-209 HBr

>  <Synonyms> (1,858)
N/A

>  <Target> (1,858)
BMI-1

>  <Form> (1,858)
free base

>  <CAS> (1,858)
1217022-63-3

>  <URL> (1,858)
http://selleckchem.com/products/ptc-209-hbr.html

$$$$
CX-6258 HCl .cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,859)
2499

>  <Formula> (1,859)
C26H25Cl2N3O3

>  <MolWeight> (1,859)
498.401

>  <Cat> (1,859)
S7041

>  <Name> (1,859)
CX-6258 HCl

>  <Synonyms> (1,859)
N/A

>  <Target> (1,859)
Pim

>  <Form> (1,859)
Hydrochloride

>  <CAS> (1,859)
1353859-00-3

>  <URL> (1,859)
http://selleckchem.com/products/CX-6258.html

$$$$
EHT 1864.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,860)
2500

>  <Formula> (1,860)
C25H29Cl2F3N2O4S

>  <MolWeight> (1,860)
581.4749696

>  <Cat> (1,860)
S7482

>  <Name> (1,860)
EHT 1864 2HCl

>  <Synonyms> (1,860)
N/A

>  <Target> (1,860)
Rho

>  <Form> (1,860)
dihydrochloride

>  <CAS> (1,860)
754240-09-0

>  <URL> (1,860)
http://selleckchem.com/products/eht-1864.html

$$$$
EMD 1214063.cdx
csChFnd80/01132616052D

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1073485-20-7

>  <URL> (1,862)
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free base

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957485-64-2

>  <URL> (1,863)
http://selleckchem.com/products/fph2-brd-9424.html

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>  <Formula> (1,864)
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1001753-24-7

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http://selleckchem.com/products/inh6.html

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CGI1746 .cdx
csChFnd80/01132616052D

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BTK

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free base

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910232-84-7

>  <URL> (1,866)
http://selleckchem.com/products/cgi1746.html

$$$$
PI-1840.cdx
csChFnd80/01132616052D

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Proteasome

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free base

>  <CAS> (1,867)
1401223-22-0

>  <URL> (1,867)
http://selleckchem.com/products/pi-1840.html

$$$$
(-)-p-Bromotetramisole oxalate.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,868)
2509

>  <Formula> (1,868)
C13H13BrN2O4S

>  <MolWeight> (1,868)
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>  <Name> (1,868)
(-)-p-Bromotetramisole Oxalate

>  <Synonyms> (1,868)
L-p-Bromotetramisole Oxalate

>  <Target> (1,868)
phosphatase

>  <Form> (1,868)
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>  <CAS> (1,868)
62284-79-1

>  <URL> (1,868)
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$$$$
AEBSF hydrochloride .cdx
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  7 12  2  0  0  0  0
  7 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,869)
2510

>  <Formula> (1,869)
C8H11ClFNO2S

>  <MolWeight> (1,869)
239.6948432

>  <Cat> (1,869)
S7378

>  <Name> (1,869)
AEBSF HCl

>  <Synonyms> (1,869)
N/A

>  <Target> (1,869)
Serine Protease

>  <Form> (1,869)
Hydrochloride

>  <CAS> (1,869)
30827-99-7

>  <URL> (1,869)
http://selleckchem.com/products/aebsf-hcl.html

$$$$
MALT1 inhibitor.cdx
csChFnd80/01132616052D

 29 31  0  0  0  0  0  0  0  0999 V2000
    5.9558    3.1249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    1.2922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1102    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5102    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7199    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    0.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    1.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    0.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    1.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0893    5.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5219    6.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7831    5.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0178    8.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0810    9.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2102    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6102    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3102    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6102    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2102    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7102    2.4249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.3102    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5136   11.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7116    9.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748   10.6731    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 24  6  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 19 27  2  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,870)
2511

>  <Formula> (1,870)
C19H17Cl3N4O3

>  <MolWeight> (1,870)
455.72228

>  <Cat> (1,870)
S7429

>  <Name> (1,870)
MI-2 (MALT1 inhibitor)

>  <Synonyms> (1,870)
N/A

>  <Target> (1,870)
MALT

>  <Form> (1,870)
free base

>  <CAS> (1,870)
1047953-91-2

>  <URL> (1,870)
http://selleckchem.com/products/mi-2-malt1-inhibitor.html

$$$$
TAPI-1.cdx
csChFnd80/01132616052D

 36 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 23  2  0  0  0  0
 15 24  1  6  0  0  0
 16 25  2  0  0  0  0
 19 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
M  END
>  <Mol_ID> (1,871)
2512

>  <Formula> (1,871)
C26H37N5O5

>  <MolWeight> (1,871)
499.60248

>  <Cat> (1,871)
S7434

>  <Name> (1,871)
TAPI-1

>  <Synonyms> (1,871)
N/A

>  <Target> (1,871)
Immunology & Inflammation related,MMP

>  <Form> (1,871)
free base

>  <CAS> (1,871)
171235-71-5

>  <URL> (1,871)
http://selleckchem.com/products/tapi-1.html

$$$$
PF-3758309.cdx
csChFnd80/01132616052D

 35 39  0  0  0  0  0  0  0  0999 V2000
    2.1544    5.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    3.5094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    5.6094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    6.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.0420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.7094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    3.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    8.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582    7.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7950    8.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0488    4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0892    3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4207    3.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7118    4.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6714    5.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3399    5.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  1  7  1  0  0  0  0
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  6 10  1  0  0  0  0
  4 11  1  0  0  0  0
 10 12  1  0  0  0  0
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 25 27  1  0  0  0  0
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 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,872)
2513

>  <Formula> (1,872)
C25H30N8OS

>  <MolWeight> (1,872)
490.6237

>  <Cat> (1,872)
S7094

>  <Name> (1,872)
PF-3758309

>  <Synonyms> (1,872)
PF-03758309

>  <Target> (1,872)
Apoptosis related,PAK

>  <Form> (1,872)
free base

>  <CAS> (1,872)
898044-15-0

>  <URL> (1,872)
http://selleckchem.com/products/pf-3758309.html

$$$$
CPI203 .cdx
csChFnd80/01132616052D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.3980    6.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798    5.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865    6.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7258    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    5.9015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6120    7.1933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9385    8.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5590    8.6593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5918    9.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6161   10.6628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597   10.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4871    4.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    4.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1731    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343    2.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 24  1  6  0  0  0
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M  END
>  <Mol_ID> (1,873)
2514

>  <Formula> (1,873)
C19H18ClN5OS

>  <MolWeight> (1,873)
399.89712

>  <Cat> (1,873)
S7304

>  <Name> (1,873)
CPI-203

>  <Synonyms> (1,873)
N/A

>  <Target> (1,873)
Epigenetic Reader Domain

>  <Form> (1,873)
free base

>  <CAS> (1,873)
1446144-04-2

>  <URL> (1,873)
http://selleckchem.com/products/cpi-203.html

$$$$
FH535.cdx
csChFnd80/01132616052D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 21  2  0  0  0  0
  9 22  2  0  0  0  0
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 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,874)
2515

>  <Formula> (1,874)
C13H10Cl2N2O4S

>  <MolWeight> (1,874)
361.2005

>  <Cat> (1,874)
S7484

>  <Name> (1,874)
FH535

>  <Synonyms> (1,874)
N/A

>  <Target> (1,874)
PPAR,Wnt/beta-catenin

>  <Form> (1,874)
free base

>  <CAS> (1,874)
108409-83-2

>  <URL> (1,874)
http://selleckchem.com/products/fh535.html

$$$$
Leupeptin hemisulfate .cdx
csChFnd80/01132616052D

 32 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6373    6.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.8309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.8309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.9309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9891    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
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 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
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A   32
1/2H2SO4
M  END
>  <Mol_ID> (1,875)
2516

>  <Formula> (1,875)
C20H38N6O4R

>  <MolWeight> (1,875)
426.55352

>  <Cat> (1,875)
S7380

>  <Name> (1,875)
Leupeptin Hemisulfate

>  <Synonyms> (1,875)
N/A

>  <Target> (1,875)
Cathepsin B,Cysteine Protease,Serine Protease

>  <Form> (1,875)
sulfate

>  <CAS> (1,875)
103476-89-7

>  <URL> (1,875)
http://selleckchem.com/products/leupeptin-hemisulfate.html

$$$$
Puromycin dihydrochloride.cdx
csChFnd80/01132616052D

 36 37  0  0  0  0  0  0  0  0999 V2000
    9.7222   32.6282    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   32.6282    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   31.6633    8.4643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6633    7.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4513    6.3618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2368    7.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2368    8.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4513    9.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9062    6.6314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0824    7.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.4513   10.5642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8366    3.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   17.5620    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,876)
2517

>  <Formula> (1,876)
C22H31Cl2N7O5

>  <MolWeight> (1,876)
544.43144

>  <Cat> (1,876)
S7417

>  <Name> (1,876)
Puromycin (CL13900) 2HCl

>  <Synonyms> (1,876)
N/A

>  <Target> (1,876)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Selection Antibiotics for Transfected Cell

>  <Form> (1,876)
Dihydrochloride

>  <CAS> (1,876)
58-58-2

>  <URL> (1,876)
http://selleckchem.com/products/Puromycin-2HCl.html

$$$$
TMP269.cdx
csChFnd80/01132616052D

 36 40  0  0  0  0  0  0  0  0999 V2000
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1243583-85-8

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M  END
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>  <Formula> (1,882)
C28H30F2N2O2

>  <MolWeight> (1,882)
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S7501

>  <Name> (1,882)
HO-3867

>  <Synonyms> (1,882)
N/A

>  <Target> (1,882)
Apoptosis related,STAT

>  <Form> (1,882)
free base

>  <CAS> (1,882)
1172133-28-6

>  <URL> (1,882)
http://selleckchem.com/products/ho-3867.html

$$$$
GNE7915.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,883)
2524

>  <Formula> (1,883)
C19H21F4N5O3

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443.3953528

>  <Cat> (1,883)
S7528

>  <Name> (1,883)
GNE-7915

>  <Synonyms> (1,883)
N/A

>  <Target> (1,883)
LRRK2

>  <Form> (1,883)
free base

>  <CAS> (1,883)
1351761-44-8

>  <URL> (1,883)
http://selleckchem.com/products/gne-7915.html

$$$$
Pepstatin A.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,884)
2525

>  <Formula> (1,884)
C34H63N5O9

>  <MolWeight> (1,884)
685.89212

>  <Cat> (1,884)
S7381

>  <Name> (1,884)
Pepstatin A

>  <Synonyms> (1,884)
Pepstatin

>  <Target> (1,884)
Autophagy,Cysteine Protease,HIV Protease

>  <Form> (1,884)
free base

>  <CAS> (1,884)
26305-03-3

>  <URL> (1,884)
http://selleckchem.com/products/pepstatin-a.html

$$$$
PD173955 .cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,885)
2526

>  <Formula> (1,885)
C21H18Cl2N4OS

>  <MolWeight> (1,885)
445.36482

>  <Cat> (1,885)
S7269

>  <Name> (1,885)
PD173955

>  <Synonyms> (1,885)
N/A

>  <Target> (1,885)
Bcr-Abl

>  <Form> (1,885)
free base

>  <CAS> (1,885)
260415-63-2

>  <URL> (1,885)
http://selleckchem.com/products/pd173955.html

$$$$
BAY 87-2243.cdx
csChFnd80/01132616052D

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>  <Synonyms> (1,886)
N/A

>  <Target> (1,886)
Ferroptosis,HIF,Mitochondrial Metabolism,ROS

>  <Form> (1,886)
Free Base

>  <CAS> (1,886)
1227158-85-1

>  <URL> (1,886)
http://selleckchem.com/products/bay-87-2243.html

$$$$
SB-3CT.cdx
csChFnd80/01132616052D

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S7430

>  <Name> (1,887)
SB-3CT

>  <Synonyms> (1,887)
N/A

>  <Target> (1,887)
MMP

>  <Form> (1,887)
free base

>  <CAS> (1,887)
292605-14-2

>  <URL> (1,887)
http://selleckchem.com/products/sb-3ct.html

$$$$
K-Ras(G12C) inhibitor 9.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,888)
2529

>  <Formula> (1,888)
C16H21ClIN3O4S

>  <MolWeight> (1,888)
513.77811

>  <Cat> (1,888)
S7332

>  <Name> (1,888)
K-Ras(G12C) inhibitor 9

>  <Synonyms> (1,888)
N/A

>  <Target> (1,888)
Ras

>  <Form> (1,888)
free base

>  <CAS> (1,888)
1469337-91-4

>  <URL> (1,888)
http://selleckchem.com/products/k-ras-g12c-inhibitor9.html

$$$$
SH-4-54.cdx
csChFnd80/01132616052D

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2530

>  <Formula> (1,889)
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SH-4-54

>  <Synonyms> (1,889)
N/A

>  <Target> (1,889)
STAT

>  <Form> (1,889)
free base

>  <CAS> (1,889)
1456632-40-8

>  <URL> (1,889)
http://selleckchem.com/products/sh-4-54.html

$$$$
Zotarolimus.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,890)
2531

>  <Formula> (1,890)
C52H79N5O12

>  <MolWeight> (1,890)
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>  <Cat> (1,890)
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>  <Name> (1,890)
Zotarolimus (ABT-578)

>  <Synonyms> (1,890)
A 179578

>  <Target> (1,890)
FKBP,mTOR

>  <Form> (1,890)
free base

>  <CAS> (1,890)
221877-54-9

>  <URL> (1,890)
http://selleckchem.com/products/zotarolimus-abt-578.html

$$$$
PD 151746 .cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,891)
2532

>  <Formula> (1,891)
C11H8FNO2S

>  <MolWeight> (1,891)
237.2501232

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S7424

>  <Name> (1,891)
PD 151746

>  <Synonyms> (1,891)
N/A

>  <Target> (1,891)
Cysteine Protease

>  <Form> (1,891)
free base

>  <CAS> (1,891)
179461-52-0

>  <URL> (1,891)
http://selleckchem.com/products/pd-151746.html

$$$$
Go6976.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,892)
2533

>  <Formula> (1,892)
C24H18N4O

>  <MolWeight> (1,892)
378.42592

>  <Cat> (1,892)
S7119

>  <Name> (1,892)
Go6976

>  <Synonyms> (1,892)
PD406976

>  <Target> (1,892)
FLT3,JAK,PKC

>  <Form> (1,892)
free base

>  <CAS> (1,892)
136194-77-9

>  <URL> (1,892)
http://selleckchem.com/products/go6976.html

$$$$
WH-4-023.cdx
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    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,893)
2534

>  <Formula> (1,893)
C32H36N6O4

>  <MolWeight> (1,893)
568.66604

>  <Cat> (1,893)
S7565

>  <Name> (1,893)
WH-4-023

>  <Synonyms> (1,893)
KIN001-112, KIN112, Dual LCK/SRC inhibitor

>  <Target> (1,893)
SIK,Src

>  <Form> (1,893)
free base

>  <CAS> (1,893)
837422-57-8

>  <URL> (1,893)
http://selleckchem.com/products/wh-4-023.html

$$$$
Phosphoramidon disodium salt.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,894)
2536

>  <Formula> (1,894)
C23H34N3Na2O10P

>  <MolWeight> (1,894)
589.483461

>  <Cat> (1,894)
S7382

>  <Name> (1,894)
Phosphoramidon Disodium Salt

>  <Synonyms> (1,894)
N/A

>  <Target> (1,894)
RAAS

>  <Form> (1,894)
Disodium Salt

>  <CAS> (1,894)
164204-38-0

>  <URL> (1,894)
http://selleckchem.com/products/phosphoramidon-disodium-salt.html

$$$$
SF1670 (PTEN inhibitor).cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,895)
2537

>  <Formula> (1,895)
C19H17NO3

>  <MolWeight> (1,895)
307.34318

>  <Cat> (1,895)
S7310

>  <Name> (1,895)
SF1670

>  <Synonyms> (1,895)
N/A

>  <Target> (1,895)
PTEN

>  <Form> (1,895)
free base

>  <CAS> (1,895)
345630-40-2

>  <URL> (1,895)
http://selleckchem.com/products/sf1670.html

$$$$
IM-12.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,896)
2538

>  <Formula> (1,896)
C22H20FN3O2

>  <MolWeight> (1,896)
377.4115032

>  <Cat> (1,896)
S7566

>  <Name> (1,896)
IM-12

>  <Synonyms> (1,896)
N/A

>  <Target> (1,896)
GSK-3

>  <Form> (1,896)
free base

>  <CAS> (1,896)
1129669-05-1

>  <URL> (1,896)
http://selleckchem.com/products/im-12.html

$$$$
deltarasin.cdx
csChFnd80/01132616052D

 46 53  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,897)
2539

>  <Formula> (1,897)
C40H37N5O

>  <MolWeight> (1,897)
603.75468

>  <Cat> (1,897)
S7224

>  <Name> (1,897)
Deltarasin

>  <Synonyms> (1,897)
N/A

>  <Target> (1,897)
PDE,Ras

>  <Form> (1,897)
free base

>  <CAS> (1,897)
1440898-61-2

>  <URL> (1,897)
http://selleckchem.com/products/deltarasin.html

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/01132616052D

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  6  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,898)
2540

>  <Formula> (1,898)
C20H18FN5O2

>  <MolWeight> (1,898)
379.3876232

>  <Cat> (1,898)
S7097

>  <Name> (1,898)
HSP990 (NVP-HSP990)

>  <Synonyms> (1,898)
N/A

>  <Target> (1,898)
Apoptosis related,HSP (HSP90)

>  <Form> (1,898)
free base

>  <CAS> (1,898)
934343-74-5

>  <URL> (1,898)
http://selleckchem.com/products/hsp990-nvp-hsp990.html

$$$$
CAY10683 (Santacruzamate A).cdx
csChFnd80/01132616052D

 20 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,899)
2541

>  <Formula> (1,899)
C15H22N2O3

>  <MolWeight> (1,899)
278.34678

>  <Cat> (1,899)
S7595

>  <Name> (1,899)
Santacruzamate A (CAY10683)

>  <Synonyms> (1,899)
N/A

>  <Target> (1,899)
HDAC

>  <Form> (1,899)
free base

>  <CAS> (1,899)
1477949-42-0

>  <URL> (1,899)
http://selleckchem.com/products/santacruzamate-a-cay10683.html

$$$$
6H05.cdx
csChFnd80/01132616052D

 36 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,900)
2542

>  <Formula> (1,900)
C22H31ClF3N3O4S3

>  <MolWeight> (1,900)
590.1424496

>  <Cat> (1,900)
S7330

>  <Name> (1,900)
6H05

>  <Synonyms> (1,900)
N/A

>  <Target> (1,900)
Ras

>  <Form> (1,900)
free base

>  <CAS> (1,900)
2061344-88-3

>  <URL> (1,900)
http://selleckchem.com/products/6h05.html

$$$$
NMS-P937.cdx
csChFnd80/01132616052D

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Apoptosis related,PLK

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free base

>  <CAS> (1,901)
1034616-18-6

>  <URL> (1,901)
http://selleckchem.com/products/nms-p937-nms1286937.html

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>  <Formula> (1,902)
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>  <Name> (1,902)
ARQ 621

>  <Synonyms> (1,902)
N/A

>  <Target> (1,902)
Kinesin

>  <Form> (1,902)
free base

>  <CAS> (1,902)
1095253-39-6

>  <URL> (1,902)
http://selleckchem.com/products/arq-621.html

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>  <Synonyms> (1,903)
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>  <Target> (1,903)
cAMP

>  <Form> (1,903)
free base

>  <CAS> (1,903)
263707-16-0

>  <URL> (1,903)
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INCB14943

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IDO/TDO

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free base

>  <CAS> (1,904)
914471-09-3

>  <URL> (1,904)
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M  END
>  <Mol_ID> (1,905)
2548

>  <Formula> (1,905)
C17H20ClF4N7O

>  <MolWeight> (1,905)
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>  <Cat> (1,905)
S7368

>  <Name> (1,905)
GNE-9605

>  <Synonyms> (1,905)
N/A

>  <Target> (1,905)
LRRK2

>  <Form> (1,905)
free base

>  <CAS> (1,905)
1536200-31-3

>  <URL> (1,905)
http://selleckchem.com/products/gne-9605.html

$$$$
filgotinib.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,906)
2549

>  <Formula> (1,906)
C21H23N5O3S

>  <MolWeight> (1,906)
425.50402

>  <Cat> (1,906)
S7605

>  <Name> (1,906)
Filgotinib (GLPG0634)

>  <Synonyms> (1,906)
N/A

>  <Target> (1,906)
JAK

>  <Form> (1,906)
free base

>  <CAS> (1,906)
1206161-97-8

>  <URL> (1,906)
http://selleckchem.com/products/filgotinib.html

$$$$
Z-DEVD-FMK.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,907)
2550

>  <Formula> (1,907)
C31H42FN3O12

>  <MolWeight> (1,907)
667.6764832

>  <Cat> (1,907)
S7312

>  <Name> (1,907)
Z-DEVD-FMK

>  <Synonyms> (1,907)
Caspase-3 Inhibitor

>  <Target> (1,907)
Caspase

>  <Form> (1,907)
free base

>  <CAS> (1,907)
210344-95-9

>  <URL> (1,907)
http://selleckchem.com/products/z-devd-fmk.html

$$$$
PFI-3.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,908)
2551

>  <Formula> (1,908)
C19H19N3O2

>  <MolWeight> (1,908)
321.37306

>  <Cat> (1,908)
S7315

>  <Name> (1,908)
PFI-3

>  <Synonyms> (1,908)
N/A

>  <Target> (1,908)
Epigenetic Reader Domain

>  <Form> (1,908)
free base

>  <CAS> (1,908)
1819363-80-8

>  <URL> (1,908)
http://selleckchem.com/products/pfi-3.html

$$$$
PF-04449913.cdx
csChFnd80/01132616052D

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  3  4  2  0  0  0  0
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 10  8  1  6  0  0  0
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 12 17  1  1  0  0  0
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 24 27  1  0  0  0  0
 27 28  3  0  0  0  0
M  END
>  <Mol_ID> (1,909)
2553

>  <Formula> (1,909)
C21H22N6O

>  <MolWeight> (1,909)
374.43898

>  <Cat> (1,909)
S7160

>  <Name> (1,909)
Glasdegib (PF-04449913)

>  <Synonyms> (1,909)
N/A

>  <Target> (1,909)
Hedgehog/Smoothened

>  <Form> (1,909)
Free Base

>  <CAS> (1,909)
1095173-27-5

>  <URL> (1,909)
http://selleckchem.com/products/glasdegib-pf-04449913.html

$$$$
LCL161.cdx
csChFnd80/01132616052D

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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 35  1  1  0  0  0
M  END
>  <Mol_ID> (1,910)
2554

>  <Formula> (1,910)
C26H33FN4O3S

>  <MolWeight> (1,910)
500.6286232

>  <Cat> (1,910)
S7009

>  <Name> (1,910)
LCL161

>  <Synonyms> (1,910)
N/A

>  <Target> (1,910)
IAP,Mitochondrial Metabolism

>  <Form> (1,910)
free base

>  <CAS> (1,910)
1005342-46-0

>  <URL> (1,910)
http://selleckchem.com/products/lcl161.html

$$$$
K-Ras(G12C) inhibitor 12.cdx
csChFnd80/01132616052D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,911)
2555

>  <Formula> (1,911)
C15H17ClIN3O3

>  <MolWeight> (1,911)
449.67125

>  <Cat> (1,911)
S7331

>  <Name> (1,911)
K-Ras(G12C) inhibitor 12

>  <Synonyms> (1,911)
N/A

>  <Target> (1,911)
Ras

>  <Form> (1,911)
free base

>  <CAS> (1,911)
1469337-95-8

>  <URL> (1,911)
http://selleckchem.com/products/k-ras-g12c-inhibitor-12.html

$$$$
Tasquinimod .cdx
csChFnd80/01132616052D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,912)
2556

>  <Formula> (1,912)
C20H17F3N2O4

>  <MolWeight> (1,912)
406.3551896

>  <Cat> (1,912)
S7617

>  <Name> (1,912)
Tasquinimod

>  <Synonyms> (1,912)
ABR-215050

>  <Target> (1,912)
HDAC

>  <Form> (1,912)
free base

>  <CAS> (1,912)
254964-60-8

>  <URL> (1,912)
http://selleckchem.com/products/tasquinimod.html

$$$$
AGK 2.cdx
csChFnd80/01132616052D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 12  7  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,913)
2557

>  <Formula> (1,913)
C23H13Cl2N3O2

>  <MolWeight> (1,913)
434.27422

>  <Cat> (1,913)
S7577

>  <Name> (1,913)
AGK2

>  <Synonyms> (1,913)
N/A

>  <Target> (1,913)
Sirtuin

>  <Form> (1,913)
free base

>  <CAS> (1,913)
304896-28-4

>  <URL> (1,913)
http://selleckchem.com/products/agk2.html

$$$$
Anacardic Acid.cdx
csChFnd80/01132616052D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,914)
2558

>  <Formula> (1,914)
C22H36O3

>  <MolWeight> (1,914)
348.51944

>  <Cat> (1,914)
S7582

>  <Name> (1,914)
Anacardic Acid

>  <Synonyms> (1,914)
6-pentadecylsalicylic Acid

>  <Target> (1,914)
Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (1,914)
free base

>  <CAS> (1,914)
16611-84-0

>  <URL> (1,914)
http://selleckchem.com/products/anacardic-acid.html

$$$$
GNF5837.cdx
csChFnd80/01132616052D

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 39 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,915)
2560

>  <Formula> (1,915)
C28H21F4N5O2

>  <MolWeight> (1,915)
535.4922528

>  <Cat> (1,915)
S7519

>  <Name> (1,915)
GNF-5837

>  <Synonyms> (1,915)
N/A

>  <Target> (1,915)
Trk receptor

>  <Form> (1,915)
free base

>  <CAS> (1,915)
1033769-28-6

>  <URL> (1,915)
http://selleckchem.com/products/gnf-5837.html

$$$$
WS6 .cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,916)
2561

>  <Formula> (1,916)
C29H31F3N6O3

>  <MolWeight> (1,916)
568.5900496

>  <Cat> (1,916)
S7442

>  <Name> (1,916)
WS6

>  <Synonyms> (1,916)
N/A

>  <Target> (1,916)
I¦ÊB/IKK

>  <Form> (1,916)
free base

>  <CAS> (1,916)
1421227-53-3

>  <URL> (1,916)
http://selleckchem.com/products/ws6.html

$$$$
MG 101.cdx
csChFnd80/01132616052D

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>  <Name> (1,917)
MG-101 (ALLN)

>  <Synonyms> (1,917)
Calpain inhibitor-1, Ac-LLnL-CHO

>  <Target> (1,917)
Cysteine Protease

>  <Form> (1,917)
Oxalate

>  <CAS> (1,917)
110044-82-1

>  <URL> (1,917)
http://selleckchem.com/products/mg-101-alln.html

$$$$
Splitomicin.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,918)
2563

>  <Formula> (1,918)
C13H10O2

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198.2173

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S7593

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Splitomicin

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N/A

>  <Target> (1,918)
HDAC

>  <Form> (1,918)
free base

>  <CAS> (1,918)
5690-03-9

>  <URL> (1,918)
http://selleckchem.com/products/splitomicin.html

$$$$
LY2874455.cdx
csChFnd80/01132616052D

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2564

>  <Formula> (1,919)
C21H19Cl2N5O2

>  <MolWeight> (1,919)
444.31386

>  <Cat> (1,919)
S7057

>  <Name> (1,919)
LY2874455

>  <Synonyms> (1,919)
N/A

>  <Target> (1,919)
FGFR,VEGFR

>  <Form> (1,919)
free base

>  <CAS> (1,919)
1254473-64-7

>  <URL> (1,919)
http://selleckchem.com/products/ly2874455.html

$$$$
URMC-099.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,920)
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>  <Formula> (1,920)
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>  <MolWeight> (1,920)
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>  <Cat> (1,920)
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>  <Name> (1,920)
URMC-099

>  <Synonyms> (1,920)
N/A

>  <Target> (1,920)
Autophagy,Bcr-Abl,LRRK2,Mixed Lineage Kinase

>  <Form> (1,920)
free base

>  <CAS> (1,920)
1229582-33-5

>  <URL> (1,920)
http://selleckchem.com/products/urmc-099.html

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UMI-77 .cdx
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>  <Formula> (1,921)
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>  <Name> (1,921)
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>  <Synonyms> (1,921)
N/A

>  <Target> (1,921)
Bcl-2

>  <Form> (1,921)
free base

>  <CAS> (1,921)
518303-20-3

>  <URL> (1,921)
http://selleckchem.com/products/umi-77.html

$$$$
PFI-2.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,922)
2567

>  <Formula> (1,922)
C23H25F4N3O3S

>  <MolWeight> (1,922)
499.5215128

>  <Cat> (1,922)
S7294

>  <Name> (1,922)
PFI-2 HCl

>  <Synonyms> (1,922)
N/A

>  <Target> (1,922)
Histone Methyltransferase,SETD

>  <Form> (1,922)
Hydrochloride

>  <CAS> (1,922)
1627607-87-7

>  <URL> (1,922)
http://selleckchem.com/products/pfi-2.html

$$$$
MI-3.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,923)
2568

>  <Formula> (1,923)
C18H25N5S2

>  <MolWeight> (1,923)
375.5546

>  <Cat> (1,923)
S7619

>  <Name> (1,923)
MI-3 (Menin-MLL Inhibitor)

>  <Synonyms> (1,923)
N/A

>  <Target> (1,923)
Histone Methyltransferase,MLL

>  <Form> (1,923)
free base

>  <CAS> (1,923)
1271738-59-0

>  <URL> (1,923)
http://selleckchem.com/products/mi-3-menin-mll-inhibitor.html

$$$$
Remodelin.cdx
csChFnd80/01132616052D

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M  CFW  16 B_NG_STER 2
M  END
>  <Mol_ID> (1,924)
2570

>  <Formula> (1,924)
C15H15BrN4S

>  <MolWeight> (1,924)
363.2754

>  <Cat> (1,924)
S7641

>  <Name> (1,924)
Remodelin hydrobromide

>  <Synonyms> (1,924)
Remodelin HBr

>  <Target> (1,924)
Histone Acetyltransferase

>  <Form> (1,924)
hydrobromide

>  <CAS> (1,924)
1622921-15-6

>  <URL> (1,924)
http://selleckchem.com/products/remodelin.html

$$$$
GSK650394.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,925)
2571

>  <Formula> (1,925)
C25H22N2O2

>  <MolWeight> (1,925)
382.45438

>  <Cat> (1,925)
S7209

>  <Name> (1,925)
GSK650394

>  <Synonyms> (1,925)
N/A

>  <Target> (1,925)
SGK

>  <Form> (1,925)
free base

>  <CAS> (1,925)
890842-28-1

>  <URL> (1,925)
http://selleckchem.com/products/gsk650394.html

$$$$
G-749.cdx
csChFnd80/01132616052D

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Bisindolylmaleimide I (GF109203X)

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GO 6850

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PKC

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free base

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133052-90-1

>  <URL> (1,930)
http://selleckchem.com/products/gf109203x.html

$$$$
Ro5203280.cdx
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Ro5203280

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PLK

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free base

>  <CAS> (1,931)
1062243-51-9

>  <URL> (1,931)
http://selleckchem.com/products/ro3280.html

$$$$
PJ34.cdx
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>  <Formula> (1,932)
C17H18ClN3O2

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>  <Cat> (1,932)
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>  <Name> (1,932)
PJ34 HCl

>  <Synonyms> (1,932)
N/A

>  <Target> (1,932)
PARP

>  <Form> (1,932)
Hydrochloride

>  <CAS> (1,932)
344458-15-7

>  <URL> (1,932)
http://selleckchem.com/products/pj34-hcl.html

$$$$
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I¦ÊB/IKK

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free base

>  <CAS> (1,933)
196309-76-9

>  <URL> (1,933)
http://selleckchem.com/products/bay-11-7085.html

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JNK Inhibitor IX.cdx
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C20H16N2OS

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>  <Cat> (1,934)
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>  <Name> (1,934)
JNK Inhibitor IX

>  <Synonyms> (1,934)
TCS JNK 5a

>  <Target> (1,934)
JNK

>  <Form> (1,934)
free base

>  <CAS> (1,934)
312917-14-9

>  <URL> (1,934)
http://selleckchem.com/products/jnk-inhibitor-ix.html

$$$$
WS3.cdx
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WS3

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N/A

>  <Target> (1,935)
I¦ÊB/IKK

>  <Form> (1,935)
free base

>  <CAS> (1,935)
1421227-52-2

>  <URL> (1,935)
http://selleckchem.com/products/ws3.html

$$$$
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csChFnd80/01132616052D

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>  <Mol_ID> (1,936)
2582

>  <Formula> (1,936)
C20H28ClN7O3S

>  <MolWeight> (1,936)
481.99942

>  <Cat> (1,936)
S7634

>  <Name> (1,936)
Cerdulatinib (PRT062070) hydrochloride

>  <Synonyms> (1,936)
PRT2070 hydrochloride

>  <Target> (1,936)
JAK,Syk

>  <Form> (1,936)
hydrochloride

>  <CAS> (1,936)
1369761-01-2

>  <URL> (1,936)
http://selleckchem.com/products/cerdulatinib-prt062070-prt2070.html

$$$$
CID755673.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,937)
2583

>  <Formula> (1,937)
C12H11NO3

>  <MolWeight> (1,937)
217.22064

>  <Cat> (1,937)
S7188

>  <Name> (1,937)
CID755673

>  <Synonyms> (1,937)
N/A

>  <Target> (1,937)
CaMK,PKD

>  <Form> (1,937)
free base

>  <CAS> (1,937)
521937-07-5

>  <URL> (1,937)
http://selleckchem.com/products/cid755673.html

$$$$
Obeticholic acid.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,938)
2584

>  <Formula> (1,938)
C26H44O4

>  <MolWeight> (1,938)
420.62516

>  <Cat> (1,938)
S7660

>  <Name> (1,938)
Obeticholic Acid

>  <Synonyms> (1,938)
INT-747, 6-ECDCA, 6-Ethylchenodeoxycholic acid

>  <Target> (1,938)
Autophagy,FXR

>  <Form> (1,938)
free base

>  <CAS> (1,938)
459789-99-2

>  <URL> (1,938)
http://selleckchem.com/products/obeticholic-acid.html

$$$$
RG7388.cdx
csChFnd80/01132616052D

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free base

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1271738-62-5

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 56 58  2  0  0  0  0
 55 59  1  0  0  0  0
 55 60  1  0  0  0  0
 54 61  1  0  0  0  0
 61 62  1  0  0  0  0
A   66
5/2H2O
M  END
>  <Mol_ID> (1,942)
2588

>  <Formula> (1,942)
C48H58N6Na3O8R+3

>  <MolWeight> (1,942)
915.97883

>  <Cat> (1,942)
S7678

>  <Name> (1,942)
Sacubitril/valsartan (LCZ696)

>  <Synonyms> (1,942)
Sacubitril, Valsartan

>  <Target> (1,942)
Angiotensin Receptor,Apoptosis related,Neprilysin

>  <Form> (1,942)
Sodium salt hydrate

>  <CAS> (1,942)
936623-90-4

>  <URL> (1,942)
http://selleckchem.com/products/lcz696.html

$$$$
PF-06463922.cdx
csChFnd80/01132616052D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.0363    2.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7402    2.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7327    3.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0988    4.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7407    6.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4028    7.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0489    3.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0363    1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3438    3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9730    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  1 11  1  0  0  0  0
  7 12  2  0  0  0  0
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 15 16  2  0  0  0  0
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  6 18  1  0  0  0  0
 10 19  1  6  0  0  0
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M  END
>  <Mol_ID> (1,943)
2589

>  <Formula> (1,943)
C21H19FN6O2

>  <MolWeight> (1,943)
406.4129632

>  <Cat> (1,943)
S7536

>  <Name> (1,943)
Lorlatinib?(PF-6463922)

>  <Synonyms> (1,943)
N/A

>  <Target> (1,943)
ALK,Apoptosis related,ROS1

>  <Form> (1,943)
free base

>  <CAS> (1,943)
1454846-35-5

>  <URL> (1,943)
http://selleckchem.com/products/pf-06463922.html

$$$$
DTP3.cdx
csChFnd80/01132616052D

 38 39  0  0  0  0  0  0  0  0999 V2000
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   10.9119    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  2 13  2  0  0  0  0
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 20 15  1  0  0  0  0
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  5 22  2  0  0  0  0
  7 23  1  1  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  8 30  2  0  0  0  0
 10 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 11 38  2  0  0  0  0
M  END
>  <Mol_ID> (1,944)
2590

>  <Formula> (1,944)
C26H35N7O5

>  <MolWeight> (1,944)
525.6

>  <Cat> (1,944)
S7637

>  <Name> (1,944)
DTP3

>  <Synonyms> (1,944)
N/A

>  <Target> (1,944)
DNA/RNA Synthesis,JNK,NF-¦ÊB

>  <Form> (1,944)
free base

>  <CAS> (1,944)
1809784-29-9

>  <URL> (1,944)
http://selleckchem.com/products/dtp3.html

$$$$
Ledipasvir (GS5885) .cdx
csChFnd80/01132616052D

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   13.8246    6.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8246    9.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4234    9.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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COVID-19,HCV Protease

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free base

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1256388-51-8

>  <URL> (1,945)
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ATG-527

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CRM1

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free base

>  <CAS> (1,946)
1392136-43-4

>  <URL> (1,946)
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RBC8

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Ras

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free base

>  <CAS> (1,947)
361185-42-4

>  <URL> (1,947)
http://selleckchem.com/products/rbc8.html

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csChFnd80/01132616052D

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HCI-2509

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Apoptosis related,Autophagy,Histone Demethylase,LSD1

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free base

>  <CAS> (1,948)
1423715-09-6

>  <URL> (1,948)
http://selleckchem.com/products/sp2509.html

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M  END
>  <Mol_ID> (1,949)
2595

>  <Formula> (1,949)
C25H23ClN2O3

>  <MolWeight> (1,949)
434.91472

>  <Cat> (1,949)
S7620

>  <Name> (1,949)
GSK1324726A (I-BET726)

>  <Synonyms> (1,949)
N/A

>  <Target> (1,949)
Epigenetic Reader Domain

>  <Form> (1,949)
free base

>  <CAS> (1,949)
1300031-52-0

>  <URL> (1,949)
http://selleckchem.com/products/gsk1324726a-i-bet726.html

$$$$
Lomitapide mesylate.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,950)
2596

>  <Formula> (1,950)
C40H41F6N3O5S

>  <MolWeight> (1,950)
789.8260592

>  <Cat> (1,950)
S7633

>  <Name> (1,950)
Lomitapide Mesylate

>  <Synonyms> (1,950)
AEGR-733 Mesylate,BMS-2138 Mesylate

>  <Target> (1,950)
MTP

>  <Form> (1,950)
Mesylate

>  <CAS> (1,950)
202914-84-9

>  <URL> (1,950)
http://selleckchem.com/products/lomitapide-mesylate.html

$$$$
EI1.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,951)
2597

>  <Formula> (1,951)
C23H26N4O2

>  <MolWeight> (1,951)
390.47814

>  <Cat> (1,951)
S7611

>  <Name> (1,951)
EI1

>  <Synonyms> (1,951)
N/A

>  <Target> (1,951)
EZH1/2,Histone Methyltransferase

>  <Form> (1,951)
free base

>  <CAS> (1,951)
1418308-27-6

>  <URL> (1,951)
http://selleckchem.com/products/ei1.html

$$$$
ML141.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,952)
2598

>  <Formula> (1,952)
C22H21N3O3S

>  <MolWeight> (1,952)
407.48544

>  <Cat> (1,952)
S7686

>  <Name> (1,952)
ML141

>  <Synonyms> (1,952)
CID-2950007

>  <Target> (1,952)
Apoptosis related,p38 MAPK,Rho

>  <Form> (1,952)
free base

>  <CAS> (1,952)
71203-35-5

>  <URL> (1,952)
http://selleckchem.com/products/ml141.html

$$$$
BRD4770.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,953)
2599

>  <Formula> (1,953)
C25H23N3O3

>  <MolWeight> (1,953)
413.46842

>  <Cat> (1,953)
S7591

>  <Name> (1,953)
BRD4770

>  <Synonyms> (1,953)
N/A

>  <Target> (1,953)
G9a/GLP,Histone Methyltransferase

>  <Form> (1,953)
free base

>  <CAS> (1,953)
1374601-40-7

>  <URL> (1,953)
http://selleckchem.com/products/brd4770.html

$$$$
PX-478 2HCl.cdx
csChFnd80/01132616052D

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   25.5043    4.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5043    3.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,954)
2600

>  <Formula> (1,954)
C13H20Cl4N2O3

>  <MolWeight> (1,954)
394.1215

>  <Cat> (1,954)
S7612

>  <Name> (1,954)
PX-478 2HCl

>  <Synonyms> (1,954)
N/A

>  <Target> (1,954)
Apoptosis related,HIF

>  <Form> (1,954)
dihydrochloride

>  <CAS> (1,954)
685898-44-6

>  <URL> (1,954)
http://selleckchem.com/products/px-478-2hcl.html

$$$$
S7668-Picropodophyllin (PPP).cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,955)
2601

>  <Formula> (1,955)
C22H22O8

>  <MolWeight> (1,955)
414.40528

>  <Cat> (1,955)
S7668

>  <Name> (1,955)
Picropodophyllin (PPP)

>  <Synonyms> (1,955)
AXL1717

>  <Target> (1,955)
Apoptosis related,IGF-1R

>  <Form> (1,955)
free base

>  <CAS> (1,955)
477-47-4

>  <URL> (1,955)
http://selleckchem.com/products/picropodophyllin-ppp.html

$$$$
YK-4-279.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (1,956)
2602

>  <Formula> (1,956)
C17H13Cl2NO4

>  <MolWeight> (1,956)
366.19542

>  <Cat> (1,956)
S7679

>  <Name> (1,956)
YK-4-279

>  <Synonyms> (1,956)
N/A

>  <Target> (1,956)
DNA/RNA Synthesis

>  <Form> (1,956)
free base

>  <CAS> (1,956)
1037184-44-3

>  <URL> (1,956)
http://selleckchem.com/products/yk-4-279.html

$$$$
Reversine.cdx
csChFnd80/01132616052D

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N/A

>  <Target> (1,962)
HDAC

>  <Form> (1,962)
free base

>  <CAS> (1,962)
1418033-25-6

>  <URL> (1,962)
http://selleckchem.com/products/lmk-235.html

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2609

>  <Formula> (1,963)
C22H21F3N6O3S

>  <MolWeight> (1,963)
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>  <Name> (1,963)
PF-431396

>  <Synonyms> (1,963)
N/A

>  <Target> (1,963)
FAK,Pyk2

>  <Form> (1,963)
free base

>  <CAS> (1,963)
717906-29-1

>  <URL> (1,963)
http://selleckchem.com/products/pf-431396.html

$$$$
BMH-21.cdx
csChFnd80/01132616052D

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>  <Formula> (1,964)
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>  <MolWeight> (1,964)
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>  <Cat> (1,964)
S7718

>  <Name> (1,964)
BMH-21

>  <Synonyms> (1,964)
N/A

>  <Target> (1,964)
DNA/RNA Synthesis

>  <Form> (1,964)
free base

>  <CAS> (1,964)
896705-16-1

>  <URL> (1,964)
http://selleckchem.com/products/bmh-21.html

$$$$
PND-1186 (VS-471).cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,965)
2611

>  <Formula> (1,965)
C25H26F3N5O3

>  <MolWeight> (1,965)
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>  <Cat> (1,965)
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>  <Name> (1,965)
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>  <Synonyms> (1,965)
SR-2156

>  <Target> (1,965)
Apoptosis related,FAK

>  <Form> (1,965)
free base

>  <CAS> (1,965)
1061353-68-1

>  <URL> (1,965)
http://selleckchem.com/products/pnd-1186-vs-4718.html

$$$$
TAI-1.cdx
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Poziotinib (HM781-36B)

>  <Synonyms> (1,970)
NOV120101

>  <Target> (1,970)
Apoptosis related,EGFR,HER2

>  <Form> (1,970)
free base

>  <CAS> (1,970)
1092364-38-9

>  <URL> (1,970)
http://selleckchem.com/products/poziotinib-hm781-36b.html

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ML324

>  <Synonyms> (1,971)
N/A

>  <Target> (1,971)
CMV,Histone Demethylase,JMJD

>  <Form> (1,971)
free base

>  <CAS> (1,971)
1222800-79-4

>  <URL> (1,971)
http://selleckchem.com/products/ml324.html

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>  <Name> (1,972)
Domatinostat (4SC-202)

>  <Synonyms> (1,972)
N/A

>  <Target> (1,972)
HDAC

>  <Form> (1,972)
free base

>  <CAS> (1,972)
910462-43-0

>  <URL> (1,972)
http://selleckchem.com/products/4sc-202.html

$$$$
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>  <CAS> (1,973)
1609960-31-7

>  <URL> (1,973)
http://selleckchem.com/products/th588.html

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>  <CAS> (1,974)
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>  <URL> (1,974)
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phosphatase

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free base

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1404456-53-6

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http://selleckchem.com/products/gsk2830371.html

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Epigenetic Reader Domain

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919973-83-4

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PI-3065.cdx
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955977-50-1

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http://selleckchem.com/products/pi-3065.html

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>  <CAS> (1,978)
1230487-00-9

>  <URL> (1,978)
http://selleckchem.com/products/baf312-siponimod.html

$$$$
FTI 277 HCl.cdx
csChFnd80/01132616052D

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    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6743    1.2728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
 23 25  1  0  0  0  0
 15 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,979)
2625

>  <Formula> (1,979)
C22H30ClN3O3S2

>  <MolWeight> (1,979)
484.0749

>  <Cat> (1,979)
S7465

>  <Name> (1,979)
FTI 277 HCl

>  <Synonyms> (1,979)
N/A

>  <Target> (1,979)
Anti-infection,Apoptosis related,FTase,Transferase

>  <Form> (1,979)
hydrochloride salt

>  <CAS> (1,979)
180977-34-8

>  <URL> (1,979)
http://selleckchem.com/products/fti-277-hcl.html

$$$$
SBE 13 hydrochloride.cdx
csChFnd80/01132616052D

 32 33  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1899    1.3300    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,980)
2627

>  <Formula> (1,980)
C24H28Cl2N2O4

>  <MolWeight> (1,980)
479.39612

>  <Cat> (1,980)
S7720

>  <Name> (1,980)
SBE 13 HCl

>  <Synonyms> (1,980)
N/A

>  <Target> (1,980)
PLK

>  <Form> (1,980)
hydrochloride

>  <CAS> (1,980)
1052532-15-6

>  <URL> (1,980)
http://selleckchem.com/products/sbe-13-hcl.html

$$$$
Bikinin.cdx
csChFnd80/01132616052D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,981)
2628

>  <Formula> (1,981)
C9H9BrN2O3

>  <MolWeight> (1,981)
273.08336

>  <Cat> (1,981)
S7722

>  <Name> (1,981)
Bikinin

>  <Synonyms> (1,981)
N/A

>  <Target> (1,981)
GSK-3

>  <Form> (1,981)
free base

>  <CAS> (1,981)
188011-69-0

>  <URL> (1,981)
http://selleckchem.com/products/bikinin.html

$$$$
Salirasib.cdx
csChFnd80/01132616052D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CFW  17 B_NG_STER 1
M  END
>  <Mol_ID> (1,982)
2629

>  <Formula> (1,982)
C22H30O2S

>  <MolWeight> (1,982)
358.5374

>  <Cat> (1,982)
S7684

>  <Name> (1,982)
Salirasib

>  <Synonyms> (1,982)
Farnesylthiosalicylic acid, FTS

>  <Target> (1,982)
Autophagy,PPMTase,Ras

>  <Form> (1,982)
free base

>  <CAS> (1,982)
162520-00-5

>  <URL> (1,982)
http://selleckchem.com/products/salirasib.html

$$$$
SD208.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,987)
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>  <Formula> (1,987)
C28H27F4N7O3S

>  <MolWeight> (1,987)
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>  <Cat> (1,987)
S7704

>  <Name> (1,987)
LY2584702 Tosylate

>  <Synonyms> (1,987)
N/A

>  <Target> (1,987)
S6 Kinase

>  <Form> (1,987)
free base

>  <CAS> (1,987)
1082949-68-5

>  <URL> (1,987)
http://selleckchem.com/products/ly2584702-tosylate.html

$$$$
RN486.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,988)
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>  <Formula> (1,988)
C35H35FN6O3

>  <MolWeight> (1,988)
606.6892032

>  <Cat> (1,988)
S7080

>  <Name> (1,988)
RN486

>  <Synonyms> (1,988)
N/A

>  <Target> (1,988)
BTK

>  <Form> (1,988)
free base

>  <CAS> (1,988)
1242156-23-5

>  <URL> (1,988)
http://selleckchem.com/products/rn486.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (1,989)
2638

>  <Formula> (1,989)
C24H29FN6O5

>  <MolWeight> (1,989)
500.5226632

>  <Cat> (1,989)
S7765

>  <Name> (1,989)
Dovitinib (TKI258) Lactate monohydrate

>  <Synonyms> (1,989)
CHIR258

>  <Target> (1,989)
c-Kit,FGFR,FLT3,PDGFR,VEGFR

>  <Form> (1,989)
Lactate monohydrate

>  <CAS> (1,989)
915769-50-5 (monohydrate)

>  <URL> (1,989)
http://selleckchem.com/products/dovitinib-tki258-lactate.html

$$$$
BLZ945.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (1,990)
2639

>  <Formula> (1,990)
C20H22N4O3S

>  <MolWeight> (1,990)
398.47868

>  <Cat> (1,990)
S7725

>  <Name> (1,990)
BLZ945

>  <Synonyms> (1,990)
Sotuletinib

>  <Target> (1,990)
CSF-1R

>  <Form> (1,990)
free base

>  <CAS> (1,990)
953769-46-5

>  <URL> (1,990)
http://selleckchem.com/products/blz945.html

$$$$
Calpeptin.cdx
csChFnd80/01132616052D

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S7396

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Calpeptin

>  <Synonyms> (1,991)
N/A

>  <Target> (1,991)
Apoptosis related,Cysteine Protease

>  <Form> (1,991)
free base

>  <CAS> (1,991)
117591-20-5

>  <URL> (1,991)
http://selleckchem.com/products/calpeptin.html

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csChFnd80/01132616052D

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>  <Name> (1,992)
LY2090314

>  <Synonyms> (1,992)
N/A

>  <Target> (1,992)
GSK-3

>  <Form> (1,992)
free base

>  <CAS> (1,992)
603288-22-8

>  <URL> (1,992)
http://selleckchem.com/products/ly2090314.html

$$$$
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>  <Formula> (1,993)
C20H16N6O

>  <MolWeight> (1,993)
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>  <Cat> (1,993)
S7665

>  <Name> (1,993)
Zoligratinib (Debio-1347)

>  <Synonyms> (1,993)
CH5183284, FF284

>  <Target> (1,993)
FGFR

>  <Form> (1,993)
free base

>  <CAS> (1,993)
1265229-25-1

>  <URL> (1,993)
http://selleckchem.com/products/ch5183284-debio-1347.html

$$$$
UNC0379.cdx
csChFnd80/01132616052D

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>  <Formula> (1,994)
C23H35N5O2

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>  <Cat> (1,994)
S7570

>  <Name> (1,994)
UNC0379

>  <Synonyms> (1,994)
N/A

>  <Target> (1,994)
Histone Methyltransferase,SETD

>  <Form> (1,994)
free base

>  <CAS> (1,994)
1620401-82-2

>  <URL> (1,994)
http://selleckchem.com/products/unc0379.html

$$$$
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Trihydrate

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148408-66-6

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Histone Methyltransferase,PRMT

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free base

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Trk receptor

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free base

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219766-25-3

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M  END
>  <Mol_ID> (2,003)
2653

>  <Formula> (2,003)
C22H27FN4O2

>  <MolWeight> (2,003)
398.4737832

>  <Cat> (2,003)
S7781

>  <Name> (2,003)
Sunitinib (SU11248)

>  <Synonyms> (2,003)
SU11248

>  <Target> (2,003)
Apoptosis related,Autophagy,c-Kit,IRE1,PDGFR,VEGFR

>  <Form> (2,003)
free base

>  <CAS> (2,003)
557795-19-4

>  <URL> (2,003)
http://selleckchem.com/products/sunitinib.html

$$$$
Elacridar.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,004)
2654

>  <Formula> (2,004)
C34H33N3O5

>  <MolWeight> (2,004)
563.64292

>  <Cat> (2,004)
S7772

>  <Name> (2,004)
Elacridar (GF120918)

>  <Synonyms> (2,004)
GW120918, GG918, GW0918

>  <Target> (2,004)
P-gp

>  <Form> (2,004)
free base

>  <CAS> (2,004)
143664-11-3

>  <URL> (2,004)
http://selleckchem.com/products/elacridar-gf120918.html

$$$$
Erlotinib free Base.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,005)
2655

>  <Formula> (2,005)
C22H23N3O4

>  <MolWeight> (2,005)
393.43572

>  <Cat> (2,005)
S7786

>  <Name> (2,005)
Erlotinib (OSI-774)

>  <Synonyms> (2,005)
CP358774, NSC 718781, Tarceva

>  <Target> (2,005)
Autophagy,EGFR

>  <Form> (2,005)
free base

>  <CAS> (2,005)
183321-74-6

>  <URL> (2,005)
http://selleckchem.com/products/erlotinib.html

$$$$
CL-387785.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,006)
2656

>  <Formula> (2,006)
C18H13BrN4O

>  <MolWeight> (2,006)
381.22602

>  <Cat> (2,006)
S7557

>  <Name> (2,006)
CL-387785 (EKI-785)

>  <Synonyms> (2,006)
WAY-EKI 785

>  <Target> (2,006)
EGFR

>  <Form> (2,006)
free base

>  <CAS> (2,006)
194423-06-8

>  <URL> (2,006)
http://selleckchem.com/products/cl-387785-eki-785.html

$$$$
S-crizotinib.cdx
csChFnd80/01132616052D

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>  <Target> (2,011)
Microtubule Associated

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free base

>  <CAS> (2,011)
117048-59-6

>  <URL> (2,011)
http://selleckchem.com/products/combretastatin-a4.html

$$$$
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>  <Formula> (2,012)
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>  <Name> (2,012)
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>  <Synonyms> (2,012)
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>  <Target> (2,012)
Sirtuin

>  <Form> (2,012)
free base

>  <CAS> (2,012)
1093403-33-8

>  <URL> (2,012)
http://selleckchem.com/products/srt2104-gsk2245840.html

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Ro-3306

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N/A

>  <Target> (2,013)
Apoptosis related,Bcl-2,CDK

>  <Form> (2,013)
free base

>  <CAS> (2,013)
872573-93-8

>  <URL> (2,013)
http://selleckchem.com/products/ro-3306.html

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BRD73954.cdx
csChFnd80/01132616052D

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C16H16N2O3

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HDAC

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free base

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1440209-96-0

>  <URL> (2,014)
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>  <Synonyms> (2,015)
N/A

>  <Target> (2,015)
Autophagy,EGFR,HER2

>  <Form> (2,015)
Dimaleate

>  <CAS> (2,015)
850140-73-7

>  <URL> (2,015)
http://selleckchem.com/products/afatinib-bibw2992-dimaleate.html

$$$$
LY2409881.cdx
csChFnd80/01132616052D

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>  <Formula> (2,016)
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>  <Cat> (2,016)
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>  <Name> (2,016)
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>  <Synonyms> (2,016)
N/A

>  <Target> (2,016)
I¦ÊB/IKK

>  <Form> (2,016)
trihydrochloride

>  <CAS> (2,016)
946518-60-1

>  <URL> (2,016)
http://selleckchem.com/products/ly2409881.html

$$$$
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    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  7 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  7  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,021)
2672

>  <Formula> (2,021)
C25H29N3O3

>  <MolWeight> (2,021)
419.51606

>  <Cat> (2,021)
S7627

>  <Name> (2,021)
LDN-214117

>  <Synonyms> (2,021)
N/A

>  <Target> (2,021)
TGF-beta/Smad

>  <Form> (2,021)
free base

>  <CAS> (2,021)
1627503-67-6

>  <URL> (2,021)
http://selleckchem.com/products/ldn-214117.html

$$$$
Purvalanol A.cdx
csChFnd80/01132616052D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  6  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,022)
2674

>  <Formula> (2,022)
C19H25ClN6O

>  <MolWeight> (2,022)
388.8944

>  <Cat> (2,022)
S7793

>  <Name> (2,022)
Purvalanol A

>  <Synonyms> (2,022)
N/A

>  <Target> (2,022)
Apoptosis related,Autophagy,CDK

>  <Form> (2,022)
free base

>  <CAS> (2,022)
212844-53-6

>  <URL> (2,022)
http://selleckchem.com/products/purvalanol-a.html

$$$$
AZD2932.cdx
csChFnd80/01132616052D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6956    4.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0650    4.6166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    5.8290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8282    6.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1573    5.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9964    4.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7175    7.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,023)
2675

>  <Formula> (2,023)
C24H25N5O4

>  <MolWeight> (2,023)
447.4864

>  <Cat> (2,023)
S7003

>  <Name> (2,023)
AZD2932

>  <Synonyms> (2,023)
N/A

>  <Target> (2,023)
c-Kit,FLT3,PDGFR,VEGFR

>  <Form> (2,023)
free base

>  <CAS> (2,023)
883986-34-3

>  <URL> (2,023)
http://selleckchem.com/products/azd2932.html

$$$$
NU1025.cdx
csChFnd80/01132616052D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4309    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    1.4105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    3.5052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,024)
2676

>  <Formula> (2,024)
C9H8N2O2

>  <MolWeight> (2,024)
176.17202

>  <Cat> (2,024)
S7730

>  <Name> (2,024)
NU1025

>  <Synonyms> (2,024)
NSC 696807

>  <Target> (2,024)
PARP

>  <Form> (2,024)
free base

>  <CAS> (2,024)
90417-38-2

>  <URL> (2,024)
http://selleckchem.com/products/nu1025.html

$$$$
Marimastat (BB-25.cdx
csChFnd80/01132616052D

 23 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  1  0  0  0
 12 14  1  0  0  0  0
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 18 20  1  0  0  0  0
 12 21  1  1  0  0  0
  2 22  2  0  0  0  0
  1 23  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,025)
2677

>  <Formula> (2,025)
C15H29N3O5

>  <MolWeight> (2,025)
331.40786

>  <Cat> (2,025)
S7156

>  <Name> (2,025)
Marimastat (BB-2516)

>  <Synonyms> (2,025)
TA2516

>  <Target> (2,025)
MMP

>  <Form> (2,025)
free base

>  <CAS> (2,025)
154039-60-8

>  <URL> (2,025)
http://selleckchem.com/products/marimastat.html

$$$$
Anisomycin.cdx
csChFnd80/01132616052D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.6458    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6359    0.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8463    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0627    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0726    2.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2851    2.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5005    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080    0.7121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,026)
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C14H19NO4

>  <MolWeight> (2,026)
265.30496

>  <Cat> (2,026)
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>  <Name> (2,026)
Anisomycin

>  <Synonyms> (2,026)
Flagecidin, Wuningmeisu C

>  <Target> (2,026)
Apoptosis related,Autophagy,JNK

>  <Form> (2,026)
free base

>  <CAS> (2,026)
22862-76-6

>  <URL> (2,026)
http://selleckchem.com/products/anisomycin.html

$$$$
MHY1485.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,027)
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>  <Formula> (2,027)
C17H21N7O4

>  <MolWeight> (2,027)
387.39314

>  <Cat> (2,027)
S7811

>  <Name> (2,027)
MHY1485

>  <Synonyms> (2,027)
N/A

>  <Target> (2,027)
Autophagy,mTOR

>  <Form> (2,027)
free base

>  <CAS> (2,027)
326914-06-1

>  <URL> (2,027)
http://selleckchem.com/products/mhy1485.html

$$$$
ERK5-IN-1.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,028)
2680

>  <Formula> (2,028)
C36H46N8O3

>  <MolWeight> (2,028)
638.80224

>  <Cat> (2,028)
S7334

>  <Name> (2,028)
ERK5-IN-1

>  <Synonyms> (2,028)
XMD17-109

>  <Target> (2,028)
ERK

>  <Form> (2,028)
free base

>  <CAS> (2,028)
1435488-37-1

>  <URL> (2,028)
http://selleckchem.com/products/erk5-in-1.html

$$$$
SU6656.cdx
csChFnd80/01132616052D

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>  <Formula> (2,029)
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>  <MolWeight> (2,029)
371.45334

>  <Cat> (2,029)
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>  <Name> (2,029)
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>  <Synonyms> (2,029)
N/A

>  <Target> (2,029)
Src

>  <Form> (2,029)
free base

>  <CAS> (2,029)
330161-87-0

>  <URL> (2,029)
http://selleckchem.com/products/su6656.html

$$$$
KNK437.cdx
csChFnd80/01132616052D

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218924-25-5

>  <URL> (2,030)
http://selleckchem.com/products/knk437.html

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500577-51-5

>  <URL> (2,031)
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Casein Kinase

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free base

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301836-43-1

>  <URL> (2,032)
http://selleckchem.com/products/d-4476.html

$$$$
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M  END
>  <Mol_ID> (2,034)
2687

>  <Formula> (2,034)
C16H18Cl3N5O2

>  <MolWeight> (2,034)
418.70542

>  <Cat> (2,034)
S7808

>  <Name> (2,034)
AT7519 HCl

>  <Synonyms> (2,034)
N/A

>  <Target> (2,034)
CDK

>  <Form> (2,034)
Hydrochloride

>  <CAS> (2,034)
902135-91-5

>  <URL> (2,034)
http://selleckchem.com/products/at7519-hcl.html

$$$$
VER155008.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,035)
2688

>  <Formula> (2,035)
C25H23Cl2N7O4

>  <MolWeight> (2,035)
556.40062

>  <Cat> (2,035)
S7751

>  <Name> (2,035)
VER155008

>  <Synonyms> (2,035)
C07

>  <Target> (2,035)
Autophagy,HSP (HSP90)

>  <Form> (2,035)
free base

>  <CAS> (2,035)
1134156-31-2

>  <URL> (2,035)
http://selleckchem.com/products/ver155008.html

$$$$
ARRY-614.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,036)
2689

>  <Formula> (2,036)
C31H33FN6O3

>  <MolWeight> (2,036)
556.6305232

>  <Cat> (2,036)
S7799

>  <Name> (2,036)
Pexmetinib (ARRY-614)

>  <Synonyms> (2,036)
N/A

>  <Target> (2,036)
p38 MAPK,Tie-2

>  <Form> (2,036)
free base

>  <CAS> (2,036)
945614-12-0

>  <URL> (2,036)
http://selleckchem.com/products/pexmetinib-arry-614.html

$$$$
Pyridostatin.cdx
csChFnd80/01132616052D

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Pyridostatin (RR82) Trifluoroacetate Salt

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N/A

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G-quadruplex

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trifluoroacetat

>  <CAS> (2,037)
1472611-44-1

>  <URL> (2,037)
http://selleckchem.com/products/pyridostatin-trifluoroacetate-salt.html

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Histone Demethylase,JMJD

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1373422-53-7

>  <URL> (2,038)
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HDAC

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free base

>  <CAS> (2,039)
926259-99-6

>  <URL> (2,039)
http://selleckchem.com/products/bg45.html

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1613724-42-7

>  <URL> (2,040)
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   17.7198    6.4782    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.6533    5.4414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,041)
2694

>  <Formula> (2,041)
C20H15ClF3N5

>  <MolWeight> (2,041)
417.8148096

>  <Cat> (2,041)
S7818

>  <Name> (2,041)
Pexidartinib (PLX3397)

>  <Synonyms> (2,041)
N/A

>  <Target> (2,041)
Apoptosis related,c-Kit,CSF-1R,FLT3

>  <Form> (2,041)
free base

>  <CAS> (2,041)
1029044-16-3

>  <URL> (2,041)
http://selleckchem.com/products/pexidartinib-plx3397.html

$$$$
BVD-523.cdx
csChFnd80/01132616052D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.9944    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4193    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4193    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3394    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9068    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0742    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7820    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6317    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8441    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0566    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8441    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6839    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534    8.7660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    7.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305    9.8986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9999   11.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    9.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3922   11.3239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   10.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   10.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0764    8.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    8.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.8712    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  1 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,042)
2695

>  <Formula> (2,042)
C21H22Cl2N4O2

>  <MolWeight> (2,042)
433.33098

>  <Cat> (2,042)
S7854

>  <Name> (2,042)
Ulixertinib (BVD-523)

>  <Synonyms> (2,042)
VRT752271

>  <Target> (2,042)
ERK

>  <Form> (2,042)
free base

>  <CAS> (2,042)
869886-67-9

>  <URL> (2,042)
http://selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

$$$$
Tenofovir alafenamide.cdx
csChFnd80/01132616052D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.8088    9.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649    7.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    7.5367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5575    8.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014    9.9172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271   10.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090    9.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5282    3.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4221    6.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0  0  0  0
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 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,043)
2696

>  <Formula> (2,043)
C21H29N6O5P

>  <MolWeight> (2,043)
476.465921

>  <Cat> (2,043)
S7856

>  <Name> (2,043)
Tenofovir Alafenamide (GS-7340)

>  <Synonyms> (2,043)
N/A

>  <Target> (2,043)
Reverse Transcriptase

>  <Form> (2,043)
free base

>  <CAS> (2,043)
379270-37-8

>  <URL> (2,043)
http://selleckchem.com/products/tenofovir-alafenamide-gs-7340.html

$$$$
BPTES.cdx
csChFnd80/01132616052D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276    0.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520    0.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    2.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1984    2.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    2.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472    2.8950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3673    3.0140    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8999    2.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0988    2.8252    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5457    0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9617    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1877    0.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 23 24  2  0  0  0  0
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 27 30  2  0  0  0  0
 29 31  2  0  0  0  0
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 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,044)
2697

>  <Formula> (2,044)
C24H24N6O2S3

>  <MolWeight> (2,044)
524.68136

>  <Cat> (2,044)
S7753

>  <Name> (2,044)
BPTES

>  <Synonyms> (2,044)
N/A

>  <Target> (2,044)
Glutaminase

>  <Form> (2,044)
free base

>  <CAS> (2,044)
314045-39-1

>  <URL> (2,044)
http://selleckchem.com/products/bptes.html

$$$$
Licochalcone A.cdx
csChFnd80/01132616052D

 25 26  0  0  0  0  0  0  0  0999 V2000
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    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,045)
2698

>  <Formula> (2,045)
C21H22O4

>  <MolWeight> (2,045)
338.39698

>  <Cat> (2,045)
S7828

>  <Name> (2,045)
Licochalcone A

>  <Synonyms> (2,045)
N/A

>  <Target> (2,045)
Estrogen/progestogen Receptor

>  <Form> (2,045)
free base

>  <CAS> (2,045)
58749-22-7

>  <URL> (2,045)
http://selleckchem.com/products/licochalcone-a.html

$$$$
E3330.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,046)
2699

>  <Formula> (2,046)
C21H30O6

>  <MolWeight> (2,046)
378.4593

>  <Cat> (2,046)
S7445

>  <Name> (2,046)
APX-3330

>  <Synonyms> (2,046)
E3330

>  <Target> (2,046)
DNA/RNA Synthesis,NF-¦ÊB

>  <Form> (2,046)
free base

>  <CAS> (2,046)
136164-66-4

>  <URL> (2,046)
http://selleckchem.com/products/e3330.html

$$$$
Endoxifen HCl.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,047)
2700

>  <Formula> (2,047)
C25H28ClNO2

>  <MolWeight> (2,047)
409.94832

>  <Cat> (2,047)
S7839

>  <Name> (2,047)
Endoxifen HCl

>  <Synonyms> (2,047)
N/A

>  <Target> (2,047)
Estrogen/progestogen Receptor

>  <Form> (2,047)
Hydrochloride

>  <CAS> (2,047)
1032008-74-4

>  <URL> (2,047)
http://selleckchem.com/products/endoxifen-hcl.html

$$$$
Cilengitide (EMD 121974).cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,048)
2701

>  <Formula> (2,048)
C29H41F3N8O9

>  <MolWeight> (2,048)
702.6792496

>  <Cat> (2,048)
S7077

>  <Name> (2,048)
Cilengitide?trifluoroacetate

>  <Synonyms> (2,048)
EMD 121974, NSC 707544

>  <Target> (2,048)
Integrin

>  <Form> (2,048)
Trifluoroacetat

>  <CAS> (2,048)
199807-35-7

>  <URL> (2,048)
http://selleckchem.com/products/cilengitide-emd-121974-nsc-707544.html

$$$$
KC7F2.cdx
csChFnd80/01132616052D

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HIF

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free base

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927822-86-4

>  <URL> (2,049)
http://selleckchem.com/products/kc7f2.html

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csChFnd80/01132616052D

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COVID-19,DNA/RNA Synthesis,Influenza Virus

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free base

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259793-96-9

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ERK

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>  <URL> (2,051)
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>  <Formula> (2,057)
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>  <MolWeight> (2,057)
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>  <Cat> (2,057)
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>  <Name> (2,057)
O4I2

>  <Synonyms> (2,057)
N/A

>  <Target> (2,057)
OCT

>  <Form> (2,057)
free base

>  <CAS> (2,057)
165682-93-9

>  <URL> (2,057)
http://selleckchem.com/products/o4i2.html

$$$$
ASP015K.cdx
csChFnd80/01132616052D

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>  <Formula> (2,058)
C18H22N4O2

>  <MolWeight> (2,058)
326.39288

>  <Cat> (2,058)
S7650

>  <Name> (2,058)
Peficitinib (ASP015K)

>  <Synonyms> (2,058)
JNJ-54781532

>  <Target> (2,058)
JAK

>  <Form> (2,058)
free base

>  <CAS> (2,058)
944118-01-8

>  <URL> (2,058)
http://selleckchem.com/products/peficitinb-asp015k-jnj-54781532.html

$$$$
Entrectinib (RXDX-101, NMS-E628).cdx
csChFnd80/01132616052D

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2712

>  <Formula> (2,059)
C31H34F2N6O2

>  <MolWeight> (2,059)
560.6374664

>  <Cat> (2,059)
S7998

>  <Name> (2,059)
Entrectinib (RXDX-101)

>  <Synonyms> (2,059)
NMS-E628

>  <Target> (2,059)
ALK,Autophagy,ROS1,Trk receptor

>  <Form> (2,059)
free base

>  <CAS> (2,059)
1108743-60-7

>  <URL> (2,059)
http://selleckchem.com/products/entrectinib-rxdx-101.html

$$$$
CH5126766 (RO5126766).cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,060)
2713

>  <Formula> (2,060)
C21H18FN5O5S

>  <MolWeight> (2,060)
471.4615232

>  <Cat> (2,060)
S7170

>  <Name> (2,060)
Avutometinib

>  <Synonyms> (2,060)
RO5126766,CH5126766,VS 6766, CKI-27, R-7304, RG-7304

>  <Target> (2,060)
MEK,Raf

>  <Form> (2,060)
free base

>  <CAS> (2,060)
946128-88-7

>  <URL> (2,060)
http://selleckchem.com/products/ro5126766-ch5126766.html

$$$$
ABC294640.cdx
csChFnd80/01132616052D

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SPHK

>  <Form> (2,061)
free base

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915385-81-8

>  <URL> (2,061)
http://selleckchem.com/products/abc294640.html

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csChFnd80/01132616052D

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Spautin-1

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>  <Target> (2,062)
Apoptosis related,Autophagy,DUB

>  <Form> (2,062)
free base

>  <CAS> (2,062)
1262888-28-7

>  <URL> (2,062)
http://selleckchem.com/products/spautin-1.html

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GSK621

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AMPK

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free base

>  <CAS> (2,063)
1346607-05-3

>  <URL> (2,063)
http://selleckchem.com/products/gsk621.html

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>  <Target> (2,064)
PKM

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free base

>  <CAS> (2,064)
1203494-49-8

>  <URL> (2,064)
http://selleckchem.com/products/dasa-58.html

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6-Thio-dG.cdx
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M  END
>  <Mol_ID> (2,066)
2719

>  <Formula> (2,066)
C35H38N8O4

>  <MolWeight> (2,066)
634.72742

>  <Cat> (2,066)
S7714

>  <Name> (2,066)
FIIN-2

>  <Synonyms> (2,066)
N/A

>  <Target> (2,066)
FGFR

>  <Form> (2,066)
free base

>  <CAS> (2,066)
1633044-56-0

>  <URL> (2,066)
http://selleckchem.com/products/fiin-2.html

$$$$
Coelenterazine.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,067)
2720

>  <Formula> (2,067)
C26H21N3O3

>  <MolWeight> (2,067)
423.46324

>  <Cat> (2,067)
S7777

>  <Name> (2,067)
Coelenterazine

>  <Synonyms> (2,067)
N/A

>  <Target> (2,067)
Dyes

>  <Form> (2,067)
free base

>  <CAS> (2,067)
55779-48-1

>  <URL> (2,067)
http://selleckchem.com/products/coelenterazine.html

$$$$
SKF38393.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,068)
2721

>  <Formula> (2,068)
C16H18ClNO2

>  <MolWeight> (2,068)
291.77262

>  <Cat> (2,068)
S7993

>  <Name> (2,068)
SKF38393 HCl

>  <Synonyms> (2,068)
N/A

>  <Target> (2,068)
Dopamine Receptor

>  <Form> (2,068)
Hydrochloride

>  <CAS> (2,068)
62717-42-4

>  <URL> (2,068)
http://selleckchem.com/products/skf38393-hcl.html

$$$$
ORY-1001.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,069)
2722

>  <Formula> (2,069)
C15H24Cl2N2

>  <MolWeight> (2,069)
303.27046

>  <Cat> (2,069)
S7795

>  <Name> (2,069)
Iadademstat (ORY-1001) 2HCl

>  <Synonyms> (2,069)
RG-6016

>  <Target> (2,069)
Histone Demethylase,LSD1

>  <Form> (2,069)
dihydrochloride

>  <CAS> (2,069)
1431326-61-2

>  <URL> (2,069)
http://selleckchem.com/products/ory-1001-rg-6016.html

$$$$
VTX-2337.cdx
csChFnd80/01132616052D

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TLR

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175135-47-4

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http://selleckchem.com/products/o4i1.html

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free base

>  <CAS> (2,072)
1802088-50-1

>  <URL> (2,072)
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459147-39-8

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free base

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944842-54-0

>  <URL> (2,076)
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Zorifertinib (AZD3759)

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EGFR

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free base

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1626387-80-1

>  <URL> (2,078)
http://selleckchem.com/products/azd3759.html

$$$$
Voxtalisib (XL765, SAR245409).cdx
csChFnd80/01132616052D

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Voxtalisib (XL765)

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SAR245409

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mTOR,PI3K

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free base

>  <CAS> (2,079)
934493-76-2

>  <URL> (2,079)
http://selleckchem.com/products/voxtalisib-xl765-sar245409.html

$$$$
PS-1145.cdx
csChFnd80/01132616052D

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S7691

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PS-1145

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N/A

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I¦ÊB/IKK

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free base

>  <CAS> (2,080)
431898-65-6

>  <URL> (2,080)
http://selleckchem.com/products/ps-1145.html

$$$$
NVP-TNKS656.cdx
csChFnd80/01132616052D

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NVP-TNKS656

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N/A

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PARP

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free base

>  <CAS> (2,081)
1419949-20-4

>  <URL> (2,081)
http://selleckchem.com/products/nvp-tnks656.html

$$$$
D-Luciferin.cdx
csChFnd80/01132616052D

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Dyes

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free base

>  <CAS> (2,082)
2591-17-5

>  <URL> (2,082)
http://selleckchem.com/products/d-luciferin.html

$$$$
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csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,083)
2737

>  <Formula> (2,083)
C21H18F2N2O2

>  <MolWeight> (2,083)
368.3766264

>  <Cat> (2,083)
S7871

>  <Name> (2,083)
LJI308

>  <Synonyms> (2,083)
N/A

>  <Target> (2,083)
S6 Kinase

>  <Form> (2,083)
free base

>  <CAS> (2,083)
1627709-94-7

>  <URL> (2,083)
http://selleckchem.com/products/lji308.html

$$$$
FG-2216.cdx
csChFnd80/01132616052D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,084)
2738

>  <Formula> (2,084)
C12H9ClN2O4

>  <MolWeight> (2,084)
280.66386

>  <Cat> (2,084)
S7979

>  <Name> (2,084)
FG-2216

>  <Synonyms> (2,084)
N/A

>  <Target> (2,084)
HIF

>  <Form> (2,084)
free base

>  <CAS> (2,084)
223387-75-5

>  <URL> (2,084)
http://selleckchem.com/products/fg-2216.html

$$$$
PX-12.cdx
csChFnd80/01132616052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6544    2.3451    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    7.7544    3.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (2,085)
2740

>  <Formula> (2,085)
C7H12N2S2

>  <MolWeight> (2,085)
188.31358

>  <Cat> (2,085)
S7947

>  <Name> (2,085)
PX-12

>  <Synonyms> (2,085)
DB05448, 1-methyl propyl 2-imidazolyl disulfide

>  <Target> (2,085)
COVID-19,Thioredoxin

>  <Form> (2,085)
free base

>  <CAS> (2,085)
141400-58-0

>  <URL> (2,085)
http://selleckchem.com/products/px-12.html

$$$$
Ozanimod.cdx
csChFnd80/01132616052D

 30 33  0  0  0  0  0  0  0  0999 V2000
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  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,086)
2741

>  <Formula> (2,086)
C23H24N4O3

>  <MolWeight> (2,086)
404.46166

>  <Cat> (2,086)
S7952

>  <Name> (2,086)
Ozanimod (RPC1063)

>  <Synonyms> (2,086)
N/A

>  <Target> (2,086)
S1P Receptor

>  <Form> (2,086)
free base

>  <CAS> (2,086)
1306760-87-1

>  <URL> (2,086)
http://selleckchem.com/products/ozanimod-rpc1063.html

$$$$
SGC707.cdx
csChFnd80/01132616052D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,087)
2742

>  <Formula> (2,087)
C16H18N4O2

>  <MolWeight> (2,087)
298.33972

>  <Cat> (2,087)
S7832

>  <Name> (2,087)
SGC707

>  <Synonyms> (2,087)
N/A

>  <Target> (2,087)
Histone Methyltransferase,PRMT

>  <Form> (2,087)
free base

>  <CAS> (2,087)
1687736-54-4

>  <URL> (2,087)
http://selleckchem.com/products/sgc707.html

$$$$
KD025 (SLx-2119).cdx
csChFnd80/01132616052D

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 20 15  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,088)
2743

>  <Formula> (2,088)
C26H24N6O2

>  <MolWeight> (2,088)
452.50776

>  <Cat> (2,088)
S7936

>  <Name> (2,088)
Belumosudil (KD025)

>  <Synonyms> (2,088)
SLx-2119

>  <Target> (2,088)
ROCK

>  <Form> (2,088)
free base

>  <CAS> (2,088)
911417-87-3

>  <URL> (2,088)
http://selleckchem.com/products/kd025-(slx-2119).html

$$$$
GSK2879552.cdx
csChFnd80/01132616052D

 29 30  0  0  0  0  0  0  0  0999 V2000
    4.4018    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4018    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0391    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4391    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7391    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5424    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  7  5  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
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 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (2,089)
2744

>  <Formula> (2,089)
C23H30Cl2N2O2

>  <MolWeight> (2,089)
437.4025

>  <Cat> (2,089)
S7796

>  <Name> (2,089)
GSK2879552 2HCl

>  <Synonyms> (2,089)
N/A

>  <Target> (2,089)
Histone Demethylase,LSD1

>  <Form> (2,089)
dihydrochloride

>  <CAS> (2,089)
1902123-72-1

>  <URL> (2,089)
http://selleckchem.com/products/gsk2879552-2hcl.html

$$$$
Q-VD-OPh.cdx
csChFnd80/01132616052D

 37 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    4.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1412    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3537    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 19 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 31 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,090)
2745

>  <Formula> (2,090)
C26H25F2N3O6

>  <MolWeight> (2,090)
513.4900064

>  <Cat> (2,090)
S7311

>  <Name> (2,090)
Q-VD-Oph

>  <Synonyms> (2,090)
Quinoline-Val-Asp-Difluorophenoxymethylketone

>  <Target> (2,090)
Caspase,HIV

>  <Form> (2,090)
free base

>  <CAS> (2,090)
1135695-98-5

>  <URL> (2,090)
http://selleckchem.com/products/q-vd-oph.html

$$$$
STA-21.cdx
csChFnd80/01132616052D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 18 13  1  0  0  0  0
  3 19  2  0  0  0  0
 11 20  2  0  0  0  0
 14 21  2  0  0  0  0
 18 22  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,091)
2746

>  <Formula> (2,091)
C19H14O4

>  <MolWeight> (2,091)
306.31206

>  <Cat> (2,091)
S7951

>  <Name> (2,091)
Ochromycinone (STA-21)

>  <Synonyms> (2,091)
N/A

>  <Target> (2,091)
STAT

>  <Form> (2,091)
free base

>  <CAS> (2,091)
111540-00-2

>  <URL> (2,091)
http://selleckchem.com/products/sta-21.html

$$$$
CC-223.cdx
csChFnd80/01132616052D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 13  8  1  0  0  0  0
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 27 22  1  0  0  0  0
 25 28  1  6  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,092)
2747

>  <Formula> (2,092)
C21H27N5O3

>  <MolWeight> (2,092)
397.47078

>  <Cat> (2,092)
S7886

>  <Name> (2,092)
Onatasertib (CC 223)

>  <Synonyms> (2,092)
ATG-008

>  <Target> (2,092)
mTOR

>  <Form> (2,092)
free base

>  <CAS> (2,092)
1228013-30-6

>  <URL> (2,092)
http://selleckchem.com/products/cc-223.html

$$$$
BEC Hydrochloride.cdx
csChFnd80/01132616052D

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C5H13BClNO4S

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S7929

>  <Name> (2,093)
BEC HCl

>  <Synonyms> (2,093)
N/A

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Arginase

>  <Form> (2,093)
hydrochloride salt

>  <CAS> (2,093)
222638-67-7

>  <URL> (2,093)
http://selleckchem.com/products/bec-hydrochloride.html

$$$$
AZD3965.cdx
csChFnd80/01132616052D

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>  <Formula> (2,094)
C21H24F3N5O5S

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>  <Cat> (2,094)
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>  <Name> (2,094)
AZD3965

>  <Synonyms> (2,094)
N/A

>  <Target> (2,094)
MCT

>  <Form> (2,094)
free base

>  <CAS> (2,094)
1448671-31-5

>  <URL> (2,094)
http://selleckchem.com/products/azd3965.html

$$$$
PD-1PD-L1 inhibitor 1.cdx
csChFnd80/01132616052D

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>  <Formula> (2,095)
C29H33NO5

>  <MolWeight> (2,095)
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>  <Cat> (2,095)
S7911

>  <Name> (2,095)
BMS-1 (PD-1/PD-L1 inhibitor 1)

>  <Synonyms> (2,095)
PD1-PDL1-IN1

>  <Target> (2,095)
PD-1/PD-L1

>  <Form> (2,095)
free base

>  <CAS> (2,095)
1675201-83-8

>  <URL> (2,095)
http://selleckchem.com/products/pd-1-pd-l1-inhibitor-1.html

$$$$
LJH685.cdx
csChFnd80/01132616052D

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S6 Kinase

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free base

>  <CAS> (2,096)
1627710-50-2

>  <URL> (2,096)
http://selleckchem.com/products/ljh685.html

$$$$
GSK2141795.cdx
csChFnd80/01132616052D

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CDK

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free base

>  <CAS> (2,101)
142273-20-9

>  <URL> (2,101)
http://selleckchem.com/products/kenpaullone.html

$$$$
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>  <Target> (2,102)
GLUT

>  <Form> (2,102)
free base

>  <CAS> (2,102)
1223397-11-2

>  <URL> (2,102)
http://selleckchem.com/products/wzb117.html

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C17H12Cl2F3N7O2S

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>  <Target> (2,103)
Raf

>  <Form> (2,103)
free base

>  <CAS> (2,103)
1096708-71-2

>  <URL> (2,103)
http://selleckchem.com/products/mln2480.html

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1714146-59-4

>  <URL> (2,104)
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>  <Mol_ID> (2,106)
2762

>  <Formula> (2,106)
C9H8N4O5

>  <MolWeight> (2,106)
252.18362

>  <Cat> (2,106)
S7829

>  <Name> (2,106)
CB1954

>  <Synonyms> (2,106)
Tretazicar, NSC 115829

>  <Target> (2,106)
DNA alkylator

>  <Form> (2,106)
free base

>  <CAS> (2,106)
21919-05-1

>  <URL> (2,106)
http://selleckchem.com/products/cb1954.html

$$$$
SGI-7079.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,107)
2763

>  <Formula> (2,107)
C26H26FN7

>  <MolWeight> (2,107)
455.5299432

>  <Cat> (2,107)
S7847

>  <Name> (2,107)
SGI-7079

>  <Synonyms> (2,107)
N/A

>  <Target> (2,107)
Axl

>  <Form> (2,107)
free base

>  <CAS> (2,107)
1239875-86-5

>  <URL> (2,107)
http://selleckchem.com/products/sgi-7079.html

$$$$
ETC-1002.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,108)
2764

>  <Formula> (2,108)
C19H36O5

>  <MolWeight> (2,108)
344.48614

>  <Cat> (2,108)
S7953

>  <Name> (2,108)
ETC-1002

>  <Synonyms> (2,108)
Bempedoic acid, ESP-55016

>  <Target> (2,108)
AMPK,ATP-citrate lyase,LDL

>  <Form> (2,108)
free base

>  <CAS> (2,108)
738606-46-7

>  <URL> (2,108)
http://selleckchem.com/products/etc-1002.html

$$$$
Pluripotin (SC1).cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,109)
2765

>  <Formula> (2,109)
C27H25F3N8O2

>  <MolWeight> (2,109)
550.5350096

>  <Cat> (2,109)
S7752

>  <Name> (2,109)
Pluripotin (SC1)

>  <Synonyms> (2,109)
N/A

>  <Target> (2,109)
ERK,S6 Kinase

>  <Form> (2,109)
free base

>  <CAS> (2,109)
839707-37-8

>  <URL> (2,109)
http://selleckchem.com/products/pluripotin-sc1.html

$$$$
4-Hydroxytamoxifen (4-HT, Afimoxifene).cdx
csChFnd80/01132616052D

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M  CFW   9 B_NG_STER 3
M  END
>  <Mol_ID> (2,110)
2766

>  <Formula> (2,110)
C26H29NO2

>  <MolWeight> (2,110)
387.51396

>  <Cat> (2,110)
S7827

>  <Name> (2,110)
4-Hydroxytamoxifen (Afimoxifene)

>  <Synonyms> (2,110)
Afimoxifene

>  <Target> (2,110)
CRISPR/Cas9,Estrogen/progestogen Receptor

>  <Form> (2,110)
free base

>  <CAS> (2,110)
68392-35-8

>  <URL> (2,110)
http://selleckchem.com/products/4-hydroxytamoxifen-4-ht-afimoxifene.html

$$$$
PLX7904.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,111)
2767

>  <Formula> (2,111)
C24H22F2N6O3S

>  <MolWeight> (2,111)
512.5316864

>  <Cat> (2,111)
S7964

>  <Name> (2,111)
PLX7904

>  <Synonyms> (2,111)
PB04

>  <Target> (2,111)
Raf

>  <Form> (2,111)
free base

>  <CAS> (2,111)
1393465-84-3

>  <URL> (2,111)
http://selleckchem.com/products/plx7904.html

$$$$
SCR7.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,112)
2768

>  <Formula> (2,112)
C18H12N4OS

>  <MolWeight> (2,112)
332.37908

>  <Cat> (2,112)
S7742

>  <Name> (2,112)
SCR7

>  <Synonyms> (2,112)
N/A

>  <Target> (2,112)
CRISPR/Cas9,DNA/RNA Synthesis

>  <Form> (2,112)
free base

>  <CAS> (2,112)
14892-97-8

>  <URL> (2,112)
http://selleckchem.com/products/scr7.html

$$$$
DEET.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,113)
2771

>  <Formula> (2,113)
C12H17NO

>  <MolWeight> (2,113)
191.26948

>  <Cat> (2,113)
S4521

>  <Name> (2,113)
DEET

>  <Synonyms> (2,113)
N,N-Diethyl-meta-toluamide, diethyltoluamide

>  <Target> (2,113)
Anti-infection

>  <Form> (2,113)
free base

>  <CAS> (2,113)
134-62-3

>  <URL> (2,113)
http://selleckchem.com/products/deet.html

$$$$
MI-136.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,114)
2772

>  <Formula> (2,114)
C23H21F3N6S

>  <MolWeight> (2,114)
470.5132496

>  <Cat> (2,114)
S7815

>  <Name> (2,114)
MI-136

>  <Synonyms> (2,114)
N/A

>  <Target> (2,114)
Histone Methyltransferase,MLL

>  <Form> (2,114)
free base

>  <CAS> (2,114)
1628316-74-4

>  <URL> (2,114)
http://selleckchem.com/products/mi-136.html

$$$$
A-366.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,115)
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>  <Formula> (2,115)
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>  <MolWeight> (2,115)
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>  <Cat> (2,115)
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>  <Name> (2,115)
A-366

>  <Synonyms> (2,115)
N/A

>  <Target> (2,115)
G9a/GLP,Histone Methyltransferase

>  <Form> (2,115)
free base

>  <CAS> (2,115)
1527503-11-2

>  <URL> (2,115)
http://selleckchem.com/products/a-366.html

$$$$
Tyloxapol.cdx
csChFnd80/01132616052D

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m
A   62
m
A   63
m
A   64
n
A   65
m=6-8;n<=5
M  END
>  <Mol_ID> (2,116)
2775

>  <Formula> (2,116)
C51H80O6R5

>  <MolWeight> (2,116)
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>  <Cat> (2,116)
S4578

>  <Name> (2,116)
Tyloxapol

>  <Synonyms> (2,116)
Triton WR1339

>  <Target> (2,116)
Others

>  <Form> (2,116)
free base

>  <CAS> (2,116)
25301-02-4

>  <URL> (2,116)
http://selleckchem.com/products/tyloxapol.html

$$$$
Halothane.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,117)
2776

>  <Formula> (2,117)
C2HBrClF3

>  <MolWeight> (2,117)
197.3815496

>  <Cat> (2,117)
S4570

>  <Name> (2,117)
Halothane

>  <Synonyms> (2,117)
Narcotane

>  <Target> (2,117)
Others

>  <Form> (2,117)
free base

>  <CAS> (2,117)
151-67-7

>  <URL> (2,117)
http://selleckchem.com/products/halothane.html

$$$$
SKF96365.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,118)
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>  <Formula> (2,118)
C22H27ClN2O3

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>  <Cat> (2,118)
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>  <Name> (2,118)
SKF96365

>  <Synonyms> (2,118)
N/A

>  <Target> (2,118)
TRP Channel

>  <Form> (2,118)
hydrochloride

>  <CAS> (2,118)
130495-35-1

>  <URL> (2,118)
http://selleckchem.com/products/skf96365.html

$$$$
S4600 Benzyl alcohol.cdx
csChFnd80/01132616052D

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    0.0040    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    4.8846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,119)
2780

>  <Formula> (2,119)
C7H8O

>  <MolWeight> (2,119)
108.13782

>  <Cat> (2,119)
S4600

>  <Name> (2,119)
Benzyl alcohol

>  <Synonyms> (2,119)
Phenylmethanol, Benzenemethanol, Phenylcarbinol, Benzoyl alcohol

>  <Target> (2,119)
Others

>  <Form> (2,119)
free base

>  <CAS> (2,119)
100-51-6

>  <URL> (2,119)
http://selleckchem.com/products/benzyl-alcohol.html

$$$$
S4599 Benzyl benzoate.cdx
csChFnd80/01132616052D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,120)
2781

>  <Formula> (2,120)
C14H12O2

>  <MolWeight> (2,120)
212.24388

>  <Cat> (2,120)
S4599

>  <Name> (2,120)
Benzyl benzoate

>  <Synonyms> (2,120)
Ascabiol, Novoscabin, Scabitox, Benzoic acid benzyl ester

>  <Target> (2,120)
Parasite

>  <Form> (2,120)
free base

>  <CAS> (2,120)
120-51-4

>  <URL> (2,120)
http://selleckchem.com/products/benzyl-benzoate.html

$$$$
L755507.cdx
csChFnd80/01132616052D

 41 43  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0321    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2403    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4485    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2403    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6568    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6568    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4443    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4443    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2361    4.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2361    6.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 24  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Mol_ID> (2,121)
2782

>  <Formula> (2,121)
C30H40N4O6S

>  <MolWeight> (2,121)
584.7268

>  <Cat> (2,121)
S7974

>  <Name> (2,121)
L755507

>  <Synonyms> (2,121)
N/A

>  <Target> (2,121)
Adrenergic Receptor,CRISPR/Cas9

>  <Form> (2,121)
free base

>  <CAS> (2,121)
159182-43-1

>  <URL> (2,121)
http://selleckchem.com/products/l755507.html

$$$$
S4695 D panthenol.cdx
csChFnd80/01132616052D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.3124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,122)
2784

>  <Formula> (2,122)
C9H19NO4

>  <MolWeight> (2,122)
205.25146

>  <Cat> (2,122)
S4695

>  <Name> (2,122)
D panthenol

>  <Synonyms> (2,122)
Dexpanthenol, D-Panthenol, Pantothenol, Ilopan, D-Pantothenyl alcohol

>  <Target> (2,122)
Vitamin

>  <Form> (2,122)
free base

>  <CAS> (2,122)
81-13-0

>  <URL> (2,122)
http://selleckchem.com/products/d-panthenol.html

$$$$
TRx0237 (LMTX).cdx
csChFnd80/01132616052D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.4100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4100    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.4100    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1244    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0373    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    8.2478    1.4082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,123)
2785

>  <Formula> (2,123)
C18H27N3O6S3

>  <MolWeight> (2,123)
477.61848

>  <Cat> (2,123)
S7762

>  <Name> (2,123)
TRx0237 (LMTX) mesylate

>  <Synonyms> (2,123)
Hydromethylthionine mesylate

>  <Target> (2,123)
Microtubule Associated

>  <Form> (2,123)
Dimesylate

>  <CAS> (2,123)
1236208-20-0

>  <URL> (2,123)
http://selleckchem.com/products/trx0237-lmtx-mesylate.html

$$$$
S4690 Vitamin E.cdx
csChFnd80/01132616052D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6403    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2161    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854    1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    2.1347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1058    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3525    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    2.2144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9535    1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2022    2.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    2.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8024    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    3.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592    3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 11  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  7 31  1  1  0  0  0
M  END
>  <Mol_ID> (2,124)
2786

>  <Formula> (2,124)
C29H50O2

>  <MolWeight> (2,124)
430.7061

>  <Cat> (2,124)
S4686

>  <Name> (2,124)
Vitamin E

>  <Synonyms> (2,124)
Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (2,124)
COX,VEGFR

>  <Form> (2,124)
free base

>  <CAS> (2,124)
59-02-9

>  <URL> (2,124)
http://selleckchem.com/products/vitamin-e.html

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/01132616052D

 40 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 32 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,125)
2787

>  <Formula> (2,125)
C26H27F4N3O7

>  <MolWeight> (2,125)
569.5020928

>  <Cat> (2,125)
S7775

>  <Name> (2,125)
Emricasan (IDN-6556)

>  <Synonyms> (2,125)
PF 03491390, PF-03491390

>  <Target> (2,125)
Antiviral,Caspase

>  <Form> (2,125)
free base

>  <CAS> (2,125)
254750-02-2

>  <URL> (2,125)
http://selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/01132616052D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.1703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.3030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   10.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.6631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    7.1703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8695    5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    5.9579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9695    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9883    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6859    1.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2907    4.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1965    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
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  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  6  0  0  0
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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
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 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
M  END
>  <Mol_ID> (2,126)
2788

>  <Formula> (2,126)
C26H28N4O4S

>  <MolWeight> (2,126)
492.58992

>  <Cat> (2,126)
S7625

>  <Name> (2,126)
Niraparib (MK-4827) tosylate

>  <Synonyms> (2,126)
Niraparib tosylate, MK 4827 tosylate, ZEJULA

>  <Target> (2,126)
Apoptosis related,PARP

>  <Form> (2,126)
4-?methylbenzen

>  <CAS> (2,126)
1038915-73-9

>  <URL> (2,126)
http://selleckchem.com/products/mk-4827-niraparib-tosylate.html

$$$$
S4706 Eugenol.cdx
csChFnd80/01132616052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.0462    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8285    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422    3.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546    4.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,127)
2789

>  <Formula> (2,127)
C10H12O2

>  <MolWeight> (2,127)
164.20108

>  <Cat> (2,127)
S4706

>  <Name> (2,127)
Eugenol

>  <Synonyms> (2,127)
4-Allyl-2-methoxyphenol, 4-Allylguaiacol, Eugenic acid, Allylguaiacol

>  <Target> (2,127)
Immunology & Inflammation related

>  <Form> (2,127)
Free Base

>  <CAS> (2,127)
97-53-0

>  <URL> (2,127)
http://selleckchem.com/products/eugenol.html

$$$$
Rivastigmine.cdx
csChFnd80/01132616052D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  6  0  0  0
M  END
>  <Mol_ID> (2,128)
2790

>  <Formula> (2,128)
C14H22N2O2

>  <MolWeight> (2,128)
250.33668

>  <Cat> (2,128)
S4687

>  <Name> (2,128)
Rivastigmine

>  <Synonyms> (2,128)
SDZ-ENA 713, Exelon

>  <Target> (2,128)
AChR

>  <Form> (2,128)
free base

>  <CAS> (2,128)
123441-03-2

>  <URL> (2,128)
http://selleckchem.com/products/rivastigmine.html

$$$$
Epoxomicin.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,129)
2791

>  <Formula> (2,129)
C28H50N4O7

>  <MolWeight> (2,129)
554.7192

>  <Cat> (2,129)
S7038

>  <Name> (2,129)
Epoxomicin (BU-4061T)

>  <Synonyms> (2,129)
Aids010837

>  <Target> (2,129)
Apoptosis related,Proteasome

>  <Form> (2,129)
free base

>  <CAS> (2,129)
134381-21-8

>  <URL> (2,129)
http://selleckchem.com/products/epoxomicin-bu-4061t.html

$$$$
PRIMA-1.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,130)
2792

>  <Formula> (2,130)
C9H15NO3

>  <MolWeight> (2,130)
185.2203

>  <Cat> (2,130)
S7723

>  <Name> (2,130)
PRIMA-1

>  <Synonyms> (2,130)
2,2-Bis(hydroxymethyl)-3-quinuclidinone

>  <Target> (2,130)
p53

>  <Form> (2,130)
free base

>  <CAS> (2,130)
5608-24-2

>  <URL> (2,130)
http://selleckchem.com/products/prima-1.html

$$$$
LY333531.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,131)
2793

>  <Formula> (2,131)
C28H29ClN4O3

>  <MolWeight> (2,131)
505.00786

>  <Cat> (2,131)
S7663

>  <Name> (2,131)
Ruboxistaurin (LY333531) HCl

>  <Synonyms> (2,131)
Ruboxistaurin hydrochloride,  LY333531 hydrochloride

>  <Target> (2,131)
PKC

>  <Form> (2,131)
hydrochloride

>  <CAS> (2,131)
169939-93-9

>  <URL> (2,131)
http://selleckchem.com/products/ly333531.html

$$$$
FRAX486.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,132)
2794

>  <Formula> (2,132)
C25H23Cl2FN6O

>  <MolWeight> (2,132)
513.3941232

>  <Cat> (2,132)
S7807

>  <Name> (2,132)
FRAX486

>  <Synonyms> (2,132)
N/A

>  <Target> (2,132)
PAK

>  <Form> (2,132)
free base

>  <CAS> (2,132)
1232030-35-1

>  <URL> (2,132)
http://selleckchem.com/products/frax486.html

$$$$
SIS3.cdx
csChFnd80/01132616052D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5890    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2890    6.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6890    6.1406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3890    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7890    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4890    6.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7890    7.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3890    7.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5890    7.3531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8890    6.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5890    7.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8890    8.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4890    8.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5890    9.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9890    9.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9890    7.3531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6890    8.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2377    3.0644    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 13 20  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,133)
2795

>  <Formula> (2,133)
C28H28ClN3O3

>  <MolWeight> (2,133)
489.99322

>  <Cat> (2,133)
S7959

>  <Name> (2,133)
SIS3 HCl

>  <Synonyms> (2,133)
N/A

>  <Target> (2,133)
TGF-beta/Smad

>  <Form> (2,133)
hydrochloride

>  <CAS> (2,133)
521984-48-5

>  <URL> (2,133)
https://www.selleckchem.com/products/sis3-hcl.html

$$$$
S4712 Diethylmaleate.cdx
csChFnd80/01132616052D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,134)
2796

>  <Formula> (2,134)
C8H12O4

>  <MolWeight> (2,134)
172.17848

>  <Cat> (2,134)
S4712

>  <Name> (2,134)
Diethylmaleate

>  <Synonyms> (2,134)
Diethyl ester, Maleic acid diethyl ester

>  <Target> (2,134)
NF-¦ÊB,Nrf2

>  <Form> (2,134)
Free Base

>  <CAS> (2,134)
141-05-9

>  <URL> (2,134)
http://selleckchem.com/products/diethylmaleate.html

$$$$
AZD8835.cdx
csChFnd80/01132616052D

 34 37  0  0  0  0  0  0  0  0999 V2000
   11.5287    2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5287    0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7411    0.0187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9536    0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9536    2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7411    2.8187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3163    2.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1699    4.2110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8005    4.5021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1005    3.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0373    2.2492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2103    5.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9192    6.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7082    3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8853    4.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930    4.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    2.8506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1388    1.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    3.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1660    0.0187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1660    2.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4450    2.2492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3818    3.2896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6818    4.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3123    4.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2512    5.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6435    5.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4283    6.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6135    7.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,135)
2797

>  <Formula> (2,135)
C22H31N9O3

>  <MolWeight> (2,135)
469.54004

>  <Cat> (2,135)
S7966

>  <Name> (2,135)
AZD8835

>  <Synonyms> (2,135)
N/A

>  <Target> (2,135)
PI3K

>  <Form> (2,135)
free base

>  <CAS> (2,135)
1620576-64-8

>  <URL> (2,135)
http://selleckchem.com/products/azd8835.html

$$$$
BAY-61-3606.cdx
csChFnd80/01132616052D

 31 32  0  0  0  0  0  0  0  0999 V2000
   16.9421    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7296    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7296    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9421    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1545    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1545    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5172    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5172    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3048    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9421    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1545    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1545    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3670    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5794    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5794    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3670    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0759    8.3694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6835    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1141    7.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7918    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0043    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2167    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0043    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7918    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4291    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6416    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4291    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6416    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   27.1075    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   27.1075    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
 13 17  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 26 27  1  0  0  0  0
 23 26  1  0  0  0  0
 28 29  1  0  0  0  0
 22 28  1  0  0  0  0
 15 20  1  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,136)
2798

>  <Formula> (2,136)
C20H20Cl2N6O3

>  <MolWeight> (2,136)
463.3172

>  <Cat> (2,136)
S7006

>  <Name> (2,136)
BAY-61-3606

>  <Synonyms> (2,136)
N/A

>  <Target> (2,136)
Apoptosis related,Syk

>  <Form> (2,136)
dihydrochloride

>  <CAS> (2,136)
648903-57-5

>  <URL> (2,136)
http://selleckchem.com/products/bay-61-3606.html

$$$$
LOXO-101.cdx
csChFnd80/01132616052D

 36 39  0  0  0  0  0  0  0  0999 V2000
    5.1544    6.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544    5.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668    4.3200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792    5.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792    6.4200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107    4.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7336    5.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107    6.8526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9419    4.3200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3433    3.2559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7127    2.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1454    1.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6495    4.0052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0419    3.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6113    5.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5709    6.0746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,137)
2799

>  <Formula> (2,137)
C21H24F2N6O6S

>  <MolWeight> (2,137)
526.5136664

>  <Cat> (2,137)
S7960

>  <Name> (2,137)
Larotrectinib (LOXO-101) sulfate

>  <Synonyms> (2,137)
ARRY-470, Larotrectinib

>  <Target> (2,137)
Apoptosis related,Trk receptor

>  <Form> (2,137)
sulfate

>  <CAS> (2,137)
1223405-08-0

>  <URL> (2,137)
http://selleckchem.com/products/loxo-101.html

$$$$
BMS-911543.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,138)
2800

>  <Formula> (2,138)
C23H28N8O

>  <MolWeight> (2,138)
432.52142

>  <Cat> (2,138)
S7144

>  <Name> (2,138)
BMS-911543

>  <Target> (2,138)
JAK

>  <Form> (2,138)
free base

>  <CAS> (2,138)
1271022-90-2

>  <URL> (2,138)
http://selleckchem.com/products/bms-911543.html

$$$$
LLY507.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,139)
2801

>  <Formula> (2,139)
C36H42N6O

>  <MolWeight> (2,139)
574.75828

>  <Cat> (2,139)
S7575

>  <Name> (2,139)
LLY-507

>  <Synonyms> (2,139)
N/A

>  <Target> (2,139)
Histone Methyltransferase,SMYD

>  <Form> (2,139)
free base

>  <CAS> (2,139)
1793053-37-8

>  <URL> (2,139)
http://selleckchem.com/products/lly-507.html

$$$$
S4707 Oleic Acid.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,140)
2802

>  <Formula> (2,140)
C18H34O2

>  <MolWeight> (2,140)
282.46136

>  <Cat> (2,140)
S4707

>  <Name> (2,140)
Oleic Acid

>  <Synonyms> (2,140)
Oleate, 9-Octadecenoic Acid, Elaidoic acid

>  <Target> (2,140)
ATPase

>  <Form> (2,140)
Free Base

>  <CAS> (2,140)
112-80-1

>  <URL> (2,140)
http://selleckchem.com/products/oleic-acid.html

$$$$
S4709 Latanoprost.cdx
csChFnd80/01132616052D

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    5.3356    6.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507    4.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356    6.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    3.3023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415    3.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814    2.2106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7487    1.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5356    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1324    1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9356    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6267    0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9916    2.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6356    9.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6356    7.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0794    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4215    2.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0356    9.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9835    1.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356   11.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,141)
2803

>  <Formula> (2,141)
C26H40O5

>  <MolWeight> (2,141)
432.5928

>  <Cat> (2,141)
S4709

>  <Name> (2,141)
Latanoprost

>  <Synonyms> (2,141)
Xalatan, PhXA41, PHXA-41

>  <Target> (2,141)
GPR,Immunology & Inflammation related,RAR/RXR

>  <Form> (2,141)
Free Base

>  <CAS> (2,141)
130209-82-4

>  <URL> (2,141)
http://selleckchem.com/products/latanoprost.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/01132616052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,142)
2804

>  <Formula> (2,142)
C15H14O6

>  <MolWeight> (2,142)
290.26806

>  <Cat> (2,142)
S3974

>  <Name> (2,142)
(+)-Catechin hydrate

>  <Synonyms> (2,142)
N/A

>  <Target> (2,142)
COX

>  <Form> (2,142)
hydrate

>  <CAS> (2,142)
225937-10-0

>  <URL> (2,142)
http://selleckchem.com/products/catechin-hydrate.html

$$$$
GGTI 298.cdx
csChFnd80/01132616052D

 41 42  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7442    1.5670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.9608    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1733    1.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9608    3.6694    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7442    2.9719    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3857    2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1733    0.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 20 13  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
 20 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  1  0  0  0
 26 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
  9 15  2  0  0  0  0
 12 17  1  0  0  0  0
 19 22  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  2  0  0  0  0
M  END
>  <Mol_ID> (2,143)
2805

>  <Formula> (2,143)
C29H34F3N3O5S

>  <MolWeight> (2,143)
593.6575696

>  <Cat> (2,143)
S7466

>  <Name> (2,143)
GGTI 298 TFA salt

>  <Synonyms> (2,143)
N/A

>  <Target> (2,143)
Transferase

>  <Form> (2,143)
trifluoroacetat

>  <CAS> (2,143)
1217457-86-7

>  <URL> (2,143)
http://selleckchem.com/products/ggti-298.html

$$$$
OICR-9429.cdx
csChFnd80/01132616052D

 40 44  0  0  0  0  0  0  0  0999 V2000
    0.0000   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   14.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   16.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26  9  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 28  1  0  0  0  0
 34 35  1  0  0  0  0
 32 31  1  0  0  0  0
 32 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,144)
2806

>  <Formula> (2,144)
C29H32F3N5O3

>  <MolWeight> (2,144)
555.5912896

>  <Cat> (2,144)
S7833

>  <Name> (2,144)
OICR-9429

>  <Synonyms> (2,144)
N/A

>  <Target> (2,144)
Histone Methyltransferase,WDR5

>  <Form> (2,144)
free base

>  <CAS> (2,144)
1801787-56-3

>  <URL> (2,144)
http://selleckchem.com/products/oicr-9429.html

$$$$
BDA-366.cdx
csChFnd80/01132616052D

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1909226-00-1

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http://selleckchem.com/products/bda-366.html

$$$$
untitled.cdx
csChFnd80/01132616052D

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>  <Form> (2,146)
free base

>  <CAS> (2,146)
1313363-54-0

>  <URL> (2,146)
http://selleckchem.com/products/nvp-cgm097.html

$$$$
LY2801653 (Merestinib).cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,147)
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>  <Formula> (2,147)
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>  <Name> (2,147)
Merestinib (LY2801653)

>  <Synonyms> (2,147)
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>  <Target> (2,147)
Axl,c-Met,DDR,FLT3,Mertk,ROS1

>  <Form> (2,147)
free base

>  <CAS> (2,147)
1206799-15-6

>  <URL> (2,147)
http://selleckchem.com/products/ly2801653-merestinib.html

$$$$
CA-074 methyl ester.cdx
csChFnd80/01132616052D

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   11.0995    4.2756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3119    4.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    4.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    0.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    2.8756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8033    2.3062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7401    3.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0401    4.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6707    4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0944    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4259    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4663    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    6.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 11  1  1  0  0  0
 13 14  1  0  0  0  0
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 15 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 20 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,148)
2812

>  <Formula> (2,148)
C19H31N3O6

>  <MolWeight> (2,148)
397.46594

>  <Cat> (2,148)
S7420

>  <Name> (2,148)
CA-074 methyl ester (CA-074 Me)

>  <Synonyms> (2,148)
Cathepsin B Inhibitor IV

>  <Target> (2,148)
Cathepsin B,Cysteine Protease

>  <Form> (2,148)
free base

>  <CAS> (2,148)
147859-80-1

>  <URL> (2,148)
http://selleckchem.com/products/ca-074-methyl-ester.html

$$$$
CC-115.cdx
csChFnd80/01132616052D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.4282    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4904    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 17 21  2  0  0  0  0
  7 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,149)
2813

>  <Formula> (2,149)
C16H16N8O

>  <MolWeight> (2,149)
336.35124

>  <Cat> (2,149)
S7891

>  <Name> (2,149)
CC-115

>  <Synonyms> (2,149)
N/A

>  <Target> (2,149)
DNA-PK,mTOR

>  <Form> (2,149)
free base

>  <CAS> (2,149)
1228013-15-7

>  <URL> (2,149)
http://selleckchem.com/products/cc-115.html

$$$$
Y-39983 HCl.cdx
csChFnd80/01132616052D

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    9.6794    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8919    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8919    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6390    3.2632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2085    1.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6008    2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3168    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7416    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7416    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9541    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1665    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1665    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9541    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3789    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3789    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5914    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5914    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.4575    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   28.4575    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 16 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
M  END
>  <Mol_ID> (2,150)
2814

>  <Formula> (2,150)
C16H18Cl2N4O

>  <MolWeight> (2,150)
353.24632

>  <Cat> (2,150)
S7935

>  <Name> (2,150)
Y-39983 HCl

>  <Synonyms> (2,150)
Y-33075 HCl

>  <Target> (2,150)
ROCK

>  <Form> (2,150)
dihydrochloride

>  <CAS> (2,150)
173897-44-4

>  <URL> (2,150)
http://selleckchem.com/products/y-39983-hcl.html

$$$$
APR-246 (PRIMA-1MET).cdx
csChFnd80/01132616052D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647    1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7349    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  3  1  0  0  0  0
  5  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
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 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,151)
2815

>  <Formula> (2,151)
C10H17NO3

>  <MolWeight> (2,151)
199.24688

>  <Cat> (2,151)
S7724

>  <Name> (2,151)
Eprenetapopt (APR-246)

>  <Synonyms> (2,151)
PRIMA-1MET

>  <Target> (2,151)
Apoptosis related,Autophagy,p53

>  <Form> (2,151)
free base

>  <CAS> (2,151)
5291-32-7

>  <URL> (2,151)
http://selleckchem.com/products/apr-246-prima-1met.html

$$$$
NSC12.cdx
csChFnd80/01132616052D

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    1.2124    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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  5 32  1  1  0  0  0
  9 33  1  1  0  0  0
 10 34  1  6  0  0  0
 11 35  1  6  0  0  0
 17 36  1  6  0  0  0
 12 37  1  1  0  0  0
M  END
>  <Mol_ID> (2,152)
2816

>  <Formula> (2,152)
C24H34F6O3

>  <MolWeight> (2,152)
484.5153792

>  <Cat> (2,152)
S7940

>  <Name> (2,152)
NSC12

>  <Synonyms> (2,152)
NSC 172285

>  <Target> (2,152)
FGFR

>  <Form> (2,152)
free base

>  <CAS> (2,152)
102586-30-1

>  <URL> (2,152)
http://selleckchem.com/products/nsc12.html

$$$$
THZ1.cdx
csChFnd80/01132616052D

 43 45  0  0  0  0  0  0  0  0999 V2000
   19.0276   16.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2286    9.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   27.4593    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   27.4593    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
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 23 20  1  0  0  0  0
 22 24  1  6  0  0  0
 24 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
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M  END
>  <Mol_ID> (2,156)
2820

>  <Formula> (2,156)
C25H40Cl2N4O3

>  <MolWeight> (2,156)
515.5161

>  <Cat> (2,156)
S7820

>  <Name> (2,156)
EPZ020411 2HCl

>  <Synonyms> (2,156)
N/A

>  <Target> (2,156)
Histone Methyltransferase,PRMT

>  <Form> (2,156)
dihydrochloride

>  <CAS> (2,156)
2070015-25-5

>  <URL> (2,156)
http://selleckchem.com/products/epz020411.html

$$$$

csChFnd80/01132616052D

  1  0  0  0  0  0  0  0  0  0999 V2000
   30.0250  -27.2750    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (2,157)
2821

>  <Formula> (2,157)
R

>  <Cat> (2,157)
S2305

>  <Name> (2,157)
Grape Seed Extract

>  <Synonyms> (2,157)
N/A

>  <Target> (2,157)
Others

>  <Form> (2,157)
Polyphenols

>  <CAS> (2,157)
84929-27-1

>  <URL> (2,157)
http://selleckchem.com/products/Grape-Seed-Extract.html

$$$$
BP-1-102.cdx
csChFnd80/01132616052D

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    0.0045   10.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2169   11.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4237   14.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134   15.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4295    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6419    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6418    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4915    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9163    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7039    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 26  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 40  1  0  0  0  0
 40 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 31  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 33 38  1  0  0  0  0
 32 39  1  0  0  0  0
 40 41  1  0  0  0  0
 30 42  2  0  0  0  0
 30 43  2  0  0  0  0
M  END
>  <Mol_ID> (2,158)
2822

>  <Formula> (2,158)
C29H27F5N2O6S

>  <MolWeight> (2,158)
626.591496

>  <Cat> (2,158)
S7769

>  <Name> (2,158)
BP-1-102

>  <Synonyms> (2,158)
N/A

>  <Target> (2,158)
STAT

>  <Form> (2,158)
free base

>  <CAS> (2,158)
1334493-07-0

>  <URL> (2,158)
http://selleckchem.com/products/bp-1-102.html

$$$$
OTS514.cdx
csChFnd80/01132616052D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  6  0  0  0
  8 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (2,159)
2823

>  <Formula> (2,159)
C21H21ClN2O2S

>  <MolWeight> (2,159)
400.92164

>  <Cat> (2,159)
S7652

>  <Name> (2,159)
OTS514 hydrochloride

>  <Synonyms> (2,159)
N/A

>  <Target> (2,159)
Apoptosis related,TOPK

>  <Form> (2,159)
hydrochloride

>  <CAS> (2,159)
2319647-76-0

>  <URL> (2,159)
http://selleckchem.com/products/ots514.html

$$$$
SAR-020106.cdx
csChFnd80/01132616052D

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    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
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  8  9  2  0  0  0  0
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 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
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M  END
>  <Mol_ID> (2,160)
2824

>  <Formula> (2,160)
C19H19ClN6O

>  <MolWeight> (2,160)
382.84676

>  <Cat> (2,160)
S7740

>  <Name> (2,160)
SAR-020106

>  <Synonyms> (2,160)
N/A

>  <Target> (2,160)
Chk

>  <Form> (2,160)
free base

>  <CAS> (2,160)
1184843-57-9

>  <URL> (2,160)
http://selleckchem.com/products/sar-020106.html

$$$$
MI-463.cdx
csChFnd80/01132616052D

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    0.0000   14.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (2,161)
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>  <Formula> (2,161)
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>  <Cat> (2,161)
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>  <Name> (2,161)
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>  <Synonyms> (2,161)
N/A

>  <Target> (2,161)
Histone Methyltransferase,MLL

>  <Form> (2,161)
free base

>  <CAS> (2,161)
1628317-18-9

>  <URL> (2,161)
http://selleckchem.com/products/mi-463.html

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>  <Formula> (2,162)
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>  <MolWeight> (2,162)
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>  <Cat> (2,162)
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>  <Name> (2,162)
SH5-07 (SH-5-07)

>  <Synonyms> (2,162)
N/A

>  <Target> (2,162)
STAT

>  <Form> (2,162)
free base

>  <CAS> (2,162)
1456632-41-9

>  <URL> (2,162)
http://selleckchem.com/products/sh5-07.html

$$$$
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csChFnd80/01132616052D

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>  <Formula> (2,163)
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>  <Cat> (2,163)
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>  <Synonyms> (2,163)
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>  <Target> (2,163)
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>  <Form> (2,163)
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>  <CAS> (2,163)
1163719-56-9

>  <URL> (2,163)
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CDK

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1619903-54-6

>  <URL> (2,164)
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S1P Receptor

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free base

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383150-41-2

>  <URL> (2,165)
http://selleckchem.com/products/jte-013.html

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csChFnd80/01132616052D

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>  <Synonyms> (2,166)
N/A

>  <Target> (2,166)
E3 Ligase ,Immunology & Inflammation related

>  <Form> (2,166)
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>  <CAS> (2,166)
1015474-32-4

>  <URL> (2,166)
http://selleckchem.com/products/cc-122.html

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>  <Synonyms> (2,167)
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>  <Target> (2,167)
CDK

>  <Form> (2,167)
free base

>  <CAS> (2,167)
1453834-21-3

>  <URL> (2,167)
http://selleckchem.com/products/ldc4297-ldc044297.html

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free base

>  <CAS> (2,168)
125314-13-8

>  <URL> (2,168)
http://selleckchem.com/products/cp21r7-cp21.html

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>  <Mol_ID> (2,169)
2833

>  <Formula> (2,169)
C19H16N2O2

>  <MolWeight> (2,169)
304.34254

>  <Cat> (2,169)
S7958

>  <Name> (2,169)
Lificiguat (YC-1)

>  <Synonyms> (2,169)
N/A

>  <Target> (2,169)
Guanylate Cyclase,HIF

>  <Form> (2,169)
free base

>  <CAS> (2,169)
170632-47-0

>  <URL> (2,169)
http://selleckchem.com/products/lificiguat-yc-1.html

$$$$
Bioymifi.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,170)
2834

>  <Formula> (2,170)
C22H12BrN3O4S

>  <MolWeight> (2,170)
494.31738

>  <Cat> (2,170)
S7942

>  <Name> (2,170)
Bioymifi

>  <Synonyms> (2,170)
N/A

>  <Target> (2,170)
TNF-alpha

>  <Form> (2,170)
free base

>  <CAS> (2,170)
1420071-30-2

>  <URL> (2,170)
http://selleckchem.com/products/bioymifi.html

$$$$
Nazartinib (EGF816, NVS-816).cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,171)
2835

>  <Formula> (2,171)
C26H31ClN6O2

>  <MolWeight> (2,171)
495.01634

>  <Cat> (2,171)
S7824

>  <Name> (2,171)
Nazartinib (EGF816)

>  <Synonyms> (2,171)
NVS-816

>  <Target> (2,171)
EGFR

>  <Form> (2,171)
free base

>  <CAS> (2,171)
1508250-71-2

>  <URL> (2,171)
http://selleckchem.com/products/nazartinib-egf816-nvs-816.html

$$$$
OTS964.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,172)
2836

>  <Formula> (2,172)
C23H26Cl2N2O2S

>  <MolWeight> (2,172)
465.43574

>  <Cat> (2,172)
S7648

>  <Name> (2,172)
OTS964

>  <Synonyms> (2,172)
N/A

>  <Target> (2,172)
Apoptosis related,Autophagy,CDK,TOPK

>  <Form> (2,172)
dihydrochloride

>  <CAS> (2,172)
1338545-07-5

>  <URL> (2,172)
http://selleckchem.com/products/ots964.html

$$$$
PRT-060318 (PRT318).cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,173)
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>  <Formula> (2,173)
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>  <MolWeight> (2,173)
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>  <Cat> (2,173)
S7738

>  <Name> (2,173)
PRT-060318 2HCl

>  <Synonyms> (2,173)
PRT318

>  <Target> (2,173)
Syk

>  <Form> (2,173)
Dihydrochloride

>  <CAS> (2,173)
1194961-19-7 (free base)

>  <URL> (2,173)
http://selleckchem.com/products/prt-060318-prt318-3hcl.html

$$$$
CFI-400945.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,174)
2838

>  <Formula> (2,174)
C33H34N4O3

>  <MolWeight> (2,174)
534.64806

>  <Cat> (2,174)
S7552

>  <Name> (2,174)
CFI-400945

>  <Synonyms> (2,174)
N/A

>  <Target> (2,174)
PLK

>  <Form> (2,174)
free base

>  <CAS> (2,174)
1338806-73-7

>  <URL> (2,174)
http://selleckchem.com/products/cfi-400945.html

$$$$
A-196.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,175)
2839

>  <Formula> (2,175)
C18H16Cl2N4

>  <MolWeight> (2,175)
359.25244

>  <Cat> (2,175)
S7983

>  <Name> (2,175)
A-196

>  <Synonyms> (2,175)
N/A

>  <Target> (2,175)
Histone Methyltransferase,SETD

>  <Form> (2,175)
free base

>  <CAS> (2,175)
1982372-88-2

>  <URL> (2,175)
http://selleckchem.com/products/a-196.html

$$$$
Marinopyrrole A (Maritoclax).cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,176)
2840

>  <Formula> (2,176)
C22H12Cl4N2O4

>  <MolWeight> (2,176)
510.15368

>  <Cat> (2,176)
S7126

>  <Name> (2,176)
Marinopyrrole A (Maritoclax)

>  <Synonyms> (2,176)
N/A

>  <Target> (2,176)
Bcl-2

>  <Form> (2,176)
free base

>  <CAS> (2,176)
1227962-62-0

>  <URL> (2,176)
http://selleckchem.com/products/marinopyrrole-a-maritoclax.html

$$$$
Gilteritinib (ASP2215).cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,177)
2841

>  <Formula> (2,177)
C29H44N8O3

>  <MolWeight> (2,177)
552.71146

>  <Cat> (2,177)
S7754

>  <Name> (2,177)
Gilteritinib (ASP2215)

>  <Synonyms> (2,177)
N/A

>  <Target> (2,177)
Axl,FLT3

>  <Form> (2,177)
free base

>  <CAS> (2,177)
1254053-43-4

>  <URL> (2,177)
http://selleckchem.com/products/gilteritinib-asp2215.html

$$$$
S3669 Carmustine.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,178)
2843

>  <Formula> (2,178)
C5H9Cl2N3O2

>  <MolWeight> (2,178)
214.04986

>  <Cat> (2,178)
S3669

>  <Name> (2,178)
Carmustine

>  <Synonyms> (2,178)
bis-chloroethylnitrosourea, BCNU, BiCNU

>  <Target> (2,178)
DNA/RNA Synthesis

>  <Form> (2,178)
free base

>  <CAS> (2,178)
154-93-8

>  <URL> (2,178)
http://selleckchem.com/products/carmustine.html

$$$$
3PO.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,179)
2846

>  <Formula> (2,179)
C13H10N2O

>  <MolWeight> (2,179)
210.2313

>  <Cat> (2,179)
S7639

>  <Name> (2,179)
3PO

>  <Synonyms> (2,179)
3-(3-pyridinyl)-1-(4-pyridinyl)-2-propen-1-one

>  <Target> (2,179)
PFKFB

>  <Form> (2,179)
free base

>  <CAS> (2,179)
18550-98-6

>  <URL> (2,179)
http://selleckchem.com/products/3po.html

$$$$
S3681.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,180)
2850

>  <Formula> (2,180)
C31H52O3

>  <MolWeight> (2,180)
472.74278

>  <Cat> (2,180)
S3681

>  <Name> (2,180)
Vitamin E Acetate

>  <Synonyms> (2,180)
Tocopherol acetate

>  <Target> (2,180)
Vitamin

>  <Form> (2,180)
free base

>  <CAS> (2,180)
58-95-7

>  <URL> (2,180)
http://selleckchem.com/products/vitamin-e-acetate.html

$$$$
S5144 Neferine.cdx
csChFnd80/01132616052D

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 32 29  1  6  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
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 43 45  1  0  0  0  0
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M  END
>  <Mol_ID> (2,181)
2853

>  <Formula> (2,181)
C38H44N2O6

>  <MolWeight> (2,181)
624.76576

>  <Cat> (2,181)
S5144

>  <Name> (2,181)
Neferine

>  <Synonyms> (2,181)
(R)-1,2-Dimethoxyaporphine

>  <Target> (2,181)
Akt,Apoptosis related,Autophagy,HIV,NF-¦ÊB,Nrf2

>  <Form> (2,181)
free base

>  <CAS> (2,181)
2292-16-2

>  <URL> (2,181)
http://selleckchem.com/products/neferine.html

$$$$
S5145 Protoporphyrin IX.cdx
csChFnd80/01132616052D

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    8.0072   11.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4334   11.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8851   12.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2460    6.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9473    5.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9004    9.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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 23 19  2  0  0  0  0
  3 24  2  0  0  0  0
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 25 10  1  0  0  0  0
 25 27  2  0  0  0  0
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 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 22 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 36 38  2  0  0  0  0
 23 39  1  0  0  0  0
 16 40  1  0  0  0  0
 40 41  2  0  0  0  0
 17 42  1  0  0  0  0
M  END
>  <Mol_ID> (2,182)
2855

>  <Formula> (2,182)
C34H34N4O4

>  <MolWeight> (2,182)
562.65816

>  <Cat> (2,182)
S5145

>  <Name> (2,182)
Protoporphyrin IX

>  <Synonyms> (2,182)
PPIX

>  <Target> (2,182)
Others

>  <Form> (2,182)
free base

>  <CAS> (2,182)
553-12-8

>  <URL> (2,182)
http://selleckchem.com/products/protoporphyrin-ix.html

$$$$
S5141 Pyrithioxin.cdx
csChFnd80/01132616052D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6448    4.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    5.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349    3.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    3.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199    4.1653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696    4.1826    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    5.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    7.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646    5.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2846    3.4870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4945    4.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7094    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7144    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9194    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9294    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5045    1.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1343    3.5043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9344    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
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 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,183)
2856

>  <Formula> (2,183)
C16H20N2O4S2

>  <MolWeight> (2,183)
368.471

>  <Cat> (2,183)
S5141

>  <Name> (2,183)
Pyrithioxin

>  <Synonyms> (2,183)
Bonifen, Encefabol, Pyritinol, Vitamin B6 disulfide

>  <Target> (2,183)
Others

>  <Form> (2,183)
free base

>  <CAS> (2,183)
1098-97-1

>  <URL> (2,183)
http://selleckchem.com/products/pyrithioxin.html

$$$$
S5169 2,6-Dihydroxyanthraquinone.cdx
csChFnd80/01132616052D

 18 20  0  0  0  0  0  0  0  0999 V2000
    7.2709    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4843    3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4861    2.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  2  0  0  0  0
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  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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  5 16  1  0  0  0  0
  1 16  2  0  0  0  0
 10 17  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,184)
2858

>  <Formula> (2,184)
C14H8O4

>  <MolWeight> (2,184)
240.21092

>  <Cat> (2,184)
S5169

>  <Name> (2,184)
2,6-Dihydroxyanthraquinone

>  <Synonyms> (2,184)
Anthraflavic acid, Anthraflavin

>  <Target> (2,184)
P450 (e.g. CYP17)

>  <Form> (2,184)
free base

>  <CAS> (2,184)
84-60-6

>  <URL> (2,184)
http://selleckchem.com/products/2-6-dihydroxyanthraquinone.html

$$$$
S5130 Taurocholic acid sodium salt hydrate.cdx
csChFnd80/01132616052D

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    6.0831    2.9610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3191    3.6455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8888    3.6664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0831    1.5572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3401    5.0074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6321    3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    2.9262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8888    5.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2843    0.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6321    5.4683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1179    5.7268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4657    6.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0932   10.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5263   11.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8951   11.8374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3130   11.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0419   10.4964    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    7.4309    2.2207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7980    2.1091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0321    5.4683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
  2 37  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 38  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 14  1  0  0  0  0
 12 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 39  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 11 42  1  6  0  0  0
A   40
?xH2O?
M  END
>  <Mol_ID> (2,185)
2860

>  <Formula> (2,185)
C26H44NNaO7RS

>  <MolWeight> (2,185)
537.68483

>  <Cat> (2,185)
S5130

>  <Name> (2,185)
Taurocholic acid sodium salt hydrate

>  <Synonyms> (2,185)
Sodium taurocholate hydrate

>  <Target> (2,185)
Others

>  <Form> (2,185)
sodium salt, hydrate

>  <CAS> (2,185)
345909-26-4

>  <URL> (2,185)
http://selleckchem.com/products/taurocholic-acid-sodium-salt-hydrate.html

$$$$
S5133 Sodium erythorbate.cdx
csChFnd80/01132616052D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.7641    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    3.7431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4641    4.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    4.8092    4.4431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8092    3.0431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092    5.8431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2340    4.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  1  0  0  0
 10 12  1  0  0  0  0
 10 13  1  6  0  0  0
 12 14  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,186)
2863

>  <Formula> (2,186)
C6H7NaO6

>  <MolWeight> (2,186)
198.10595

>  <Cat> (2,186)
S5133

>  <Name> (2,186)
Sodium erythorbate

>  <Synonyms> (2,186)
D-Isoascorbate, Erythorbic acid sodium salt, Araboascorbic acid monosodium salt, Erbit N, Eribate N, Isoascorbate C sodium, Sodium isoascorbate

>  <Target> (2,186)
Others

>  <Form> (2,186)
sodium salt

>  <CAS> (2,186)
6381-77-7

>  <URL> (2,186)
http://selleckchem.com/products/sodium-erythorbate.html

$$$$
S5171 Atrazine.cdx
csChFnd80/01132616052D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6371    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    2.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    0.0088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537    2.1018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    4.2021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2639    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    4.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,187)
2868

>  <Formula> (2,187)
C8H14ClN5

>  <MolWeight> (2,187)
215.68326

>  <Cat> (2,187)
S5171

>  <Name> (2,187)
Atrazine

>  <Synonyms> (2,187)
Chromozin, Oleogesaprim, Aktikon, Gesaprim

>  <Target> (2,187)
AP-1

>  <Form> (2,187)
free base

>  <CAS> (2,187)
1912-24-9

>  <URL> (2,187)
http://selleckchem.com/products/atrazine.html

$$$$
S5111 7-Ethylcamptothecin.cdx
csChFnd80/01132616052D

 28 32  0  0  0  0  0  0  0  0999 V2000
    8.0251    1.9038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3251    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0251    4.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251    4.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2250    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0882    5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8094    4.7996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3978    4.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    3.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    2.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9557    3.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    5.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    2.3396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1327    2.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    4.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840    6.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287    1.1702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 21  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
 20 22  2  0  0  0  0
 13 23  2  0  0  0  0
 19 24  1  6  0  0  0
 25 26  1  0  0  0  0
  4 25  1  0  0  0  0
 27 28  1  0  0  0  0
 19 27  1  1  0  0  0
M  END
>  <Mol_ID> (2,188)
2873

>  <Formula> (2,188)
C22H20N2O4

>  <MolWeight> (2,188)
376.4052

>  <Cat> (2,188)
S5111

>  <Name> (2,188)
7-Ethylcamptothecin

>  <Synonyms> (2,188)
N/A

>  <Target> (2,188)
Topoisomerase

>  <Form> (2,188)
free base

>  <CAS> (2,188)
78287-27-1

>  <URL> (2,188)
http://selleckchem.com/products/7-ethylcamptothecin.html

$$$$
S5113 Propyl gallate.cdx
csChFnd80/01132616052D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6298    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176    1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    3.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    5.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6881    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,189)
2877

>  <Formula> (2,189)
C10H12O5

>  <MolWeight> (2,189)
212.19928

>  <Cat> (2,189)
S5113

>  <Name> (2,189)
Propyl gallate

>  <Synonyms> (2,189)
Gallic acid propyl esterZ, n-Propyl gallate

>  <Target> (2,189)
PPAR

>  <Form> (2,189)
free base

>  <CAS> (2,189)
121-79-9

>  <URL> (2,189)
http://selleckchem.com/products/propyl-gallate.html

$$$$
S5163 7-Methoxycoumarin.cdx
csChFnd80/01132616052D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0710    2.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837    0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2978    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5024    0.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 10  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,190)
2880

>  <Formula> (2,190)
C10H8O3

>  <MolWeight> (2,190)
176.16872

>  <Cat> (2,190)
S5163

>  <Name> (2,190)
7-Methoxycoumarin

>  <Synonyms> (2,190)
Herniarin, Herniarine

>  <Target> (2,190)
Others

>  <Form> (2,190)
free base

>  <CAS> (2,190)
531-59-9

>  <URL> (2,190)
http://selleckchem.com/products/7-methoxycoumarin.html

$$$$
S5122 Abietic Acid.cdx
csChFnd80/01132616052D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4284    4.5023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2107    2.4053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6355    2.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    5.1993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2177    5.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515    1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    4.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    6.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    4.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402    0.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    5.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603    7.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709    6.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    7.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4958    6.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    8.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    3.7993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    5.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5 11  1  0  0  0  0
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  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
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  5 22  1  6  0  0  0
  1 23  1  6  0  0  0
  2 24  1  1  0  0  0
M  END
>  <Mol_ID> (2,191)
2883

>  <Formula> (2,191)
C20H30O2

>  <MolWeight> (2,191)
302.451

>  <Cat> (2,191)
S5122

>  <Name> (2,191)
Abietic Acid

>  <Synonyms> (2,191)
Sylvic acid, Abietate, L-Abietic acid, Rosin Acid

>  <Target> (2,191)
Lipoxygenase

>  <Form> (2,191)
free base

>  <CAS> (2,191)
514-10-3

>  <URL> (2,191)
http://selleckchem.com/products/abietic-acid.html

$$$$
S5159 Doxycycline.cdx
csChFnd80/01132616052D

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    7.2229    5.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4952    0.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    2.6311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2109    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,192)
2889

>  <Formula> (2,192)
C22H24N2O8

>  <MolWeight> (2,192)
444.43456

>  <Cat> (2,192)
S5159

>  <Name> (2,192)
Doxycycline

>  <Synonyms> (2,192)
Vibramycin, Doxytetracycline, Doxiciclina, Doxycyclinum

>  <Target> (2,192)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Bacterial,MMP

>  <Form> (2,192)
free base

>  <CAS> (2,192)
564-25-0

>  <URL> (2,192)
http://selleckchem.com/products/doxycycline.html

$$$$
UNC0642.cdx
csChFnd80/01132616052D

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    6.2497    2.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6746    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    5.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    2.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
M  END
>  <Mol_ID> (2,193)
2891

>  <Formula> (2,193)
C29H44F2N6O2

>  <MolWeight> (2,193)
546.6954664

>  <Cat> (2,193)
S7230

>  <Name> (2,193)
UNC0642

>  <Synonyms> (2,193)
N/A

>  <Target> (2,193)
G9a/GLP,Histone Methyltransferase

>  <Form> (2,193)
free base

>  <CAS> (2,193)
1481677-78-4

>  <URL> (2,193)
http://selleckchem.com/products/unc0642.html

$$$$
S5033 Terconazole.cdx
csChFnd80/01132616052D

 36 40  0  0  0  0  0  0  0  0999 V2000
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   15.3091    9.0237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3877   11.0932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6228    8.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    3.5155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8270    4.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3495    9.9605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    2.1022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7801   11.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8946    5.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4762    4.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0699    2.6469    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  1  0  0  0
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M  END
>  <Mol_ID> (2,194)
2892

>  <Formula> (2,194)
C26H31Cl2N5O3

>  <MolWeight> (2,194)
532.46204

>  <Cat> (2,194)
S5033

>  <Name> (2,194)
Terconazole

>  <Synonyms> (2,194)
Terazol 3, Terazol 7, Triaconazole, Gyno-Terazol,R42470

>  <Target> (2,194)
Fungal

>  <Form> (2,194)
free base

>  <CAS> (2,194)
67915-31-5

>  <URL> (2,194)
http://selleckchem.com/products/terconazole.html

$$$$
S5049 Thiocolchicoside.cdx
csChFnd80/01132616052D

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    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692    5.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3415    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8286    9.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692   11.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,195)
2893

>  <Formula> (2,195)
C27H33NO10S

>  <MolWeight> (2,195)
563.61662

>  <Cat> (2,195)
S5049

>  <Name> (2,195)
Thiocolchicoside

>  <Synonyms> (2,195)
Thiocolchicine 2-glucoside analog, Coltramyl

>  <Target> (2,195)
GABA Receptor

>  <Form> (2,195)
Phenolic glycosides

>  <CAS> (2,195)
602-41-5

>  <URL> (2,195)
http://selleckchem.com/products/thiocolchicoside.html

$$$$
S5059 Pixantrone Maleate.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,196)
2898

>  <Formula> (2,196)
C25H27N5O10

>  <MolWeight> (2,196)
557.50938

>  <Cat> (2,196)
S5059

>  <Name> (2,196)
Pixantrone Maleate

>  <Synonyms> (2,196)
BBR-2778

>  <Target> (2,196)
Topoisomerase

>  <Form> (2,196)
dimaleate

>  <CAS> (2,196)
144675-97-8

>  <URL> (2,196)
http://selleckchem.com/products/pixantrone-maleate.html

$$$$
S5083 Lentinan.cdx
csChFnd80/01132616052D

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 28 36  1  1  0  0  0
 30 37  1  0  0  0  0
 30 38  1  0  0  0  0
 32 39  1  0  0  0  0
 33 40  1  0  0  0  0
 33 41  1  6  0  0  0
 34 42  1  6  0  0  0
 35 43  1  0  0  0  0
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 38 46  1  0  0  0  0
 38 47  1  6  0  0  0
 39 48  1  0  0  0  0
 39 49  1  1  0  0  0
 40 50  1  1  0  0  0
 44 51  1  1  0  0  0
 44 52  1  0  0  0  0
 46 53  1  1  0  0  0
 48 54  1  6  0  0  0
 49 55  1  0  0  0  0
 56 51  1  1  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 57 60  1  6  0  0  0
 58 61  1  0  0  0  0
 58 62  1  6  0  0  0
 59 63  1  0  0  0  0
 61 64  1  1  0  0  0
 66 65  1  1  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 67 69  1  0  0  0  0
 68 70  1  0  0  0  0
 68 71  1  6  0  0  0
 69 72  1  0  0  0  0
 69 73  1  1  0  0  0
 70 74  1  1  0  0  0
 72 75  1  6  0  0  0
 73 76  1  0  0  0  0
  8  9  1  0  0  0  0
 18 24  1  0  0  0  0
 28 34  1  0  0  0  0
 40 48  1  0  0  0  0
 46 52  1  0  0  0  0
 61 63  1  0  0  0  0
 70 72  1  0  0  0  0
 59 77  1  1  0  0  0
 77 78  1  0  0  0  0
 53 65  1  0  0  0  0
 50 79  1  0  0  0  0
A   80
n
A   81
n
M  END
>  <Mol_ID> (2,197)
2902

>  <Formula> (2,197)
C42H70O35R2

>  <MolWeight> (2,197)
1134.9842

>  <Cat> (2,197)
S5083

>  <Name> (2,197)
Lentinan

>  <Synonyms> (2,197)
A823605, Bromoduline

>  <Target> (2,197)
Fungal,Immunology & Inflammation related

>  <Form> (2,197)
Polysaccharides

>  <CAS> (2,197)
37339-90-5

>  <URL> (2,197)
http://selleckchem.com/products/lentinan.html

$$$$
S5089 4-Isopropylbenzaldehyde.cdx
csChFnd80/01132616052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2368    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198    2.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253    0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    4.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    6.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    6.9990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,198)
2905

>  <Formula> (2,198)
C10H12O

>  <MolWeight> (2,198)
148.20168

>  <Cat> (2,198)
S5089

>  <Name> (2,198)
4-Isopropylbenzaldehyde

>  <Synonyms> (2,198)
Cuminaldehyde, Cuminic aldehyde, Cuminal

>  <Target> (2,198)
Others

>  <Form> (2,198)
free base

>  <CAS> (2,198)
122-03-2

>  <URL> (2,198)
http://selleckchem.com/products/4-isopropylbenzaldehyde.html

$$$$
S5091 Geranyl acetate.cdx
csChFnd80/01132616052D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0624    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4875    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (2,199)
2907

>  <Formula> (2,199)
C12H20O2

>  <MolWeight> (2,199)
196.286

>  <Cat> (2,199)
S5091

>  <Name> (2,199)
Geranyl acetate

>  <Synonyms> (2,199)
Geraniol acetate, Geranyl ethanoate

>  <Target> (2,199)
Others

>  <Form> (2,199)
free base

>  <CAS> (2,199)
105-87-3

>  <URL> (2,199)
http://selleckchem.com/products/geranyl-acetate.html

$$$$
S5200 Diaveridine.cdx
csChFnd80/01132616052D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8587    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719    2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    0.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957    2.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    2.7978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191    2.0819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957    4.1866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4946    0.0055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    0.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    2.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9307    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,200)
2910

>  <Formula> (2,200)
C13H16N4O2

>  <MolWeight> (2,200)
260.29174

>  <Cat> (2,200)
S5200

>  <Name> (2,200)
Diaveridine

>  <Synonyms> (2,200)
AI3-23935, CCRIS-3784

>  <Target> (2,200)
DHFR

>  <Form> (2,200)
free base

>  <CAS> (2,200)
5355-16-8

>  <URL> (2,200)
http://selleckchem.com/products/diaveridine.html

$$$$
S5202 Quinocetone.cdx
csChFnd80/01132616052D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6327    4.2006    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6327    1.3902    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8434    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    5.5909    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6327    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2652    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    5.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6868    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8976    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6868    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1085    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8976    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1085    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  8  1  1  0  0  0  0
  2  4  2  0  0  0  0
  9  2  1  0  0  0  0
  2  6  1  0  0  0  0
  4  3  1  0  0  0  0
  7  3  1  0  0  0  0
 13  4  1  0  0  0  0
  6  5  2  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 10  7  1  0  0  0  0
 12  7  2  0  0  0  0
 11 10  2  0  0  0  0
 14 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  2  0  0  0  0
 20 15  2  0  0  0  0
 19 16  2  0  0  0  0
 21 17  2  0  0  0  0
 22 18  1  0  0  0  0
 19 20  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,201)
2912

>  <Formula> (2,201)
C18H14N2O3

>  <MolWeight> (2,201)
306.31536

>  <Cat> (2,201)
S5202

>  <Name> (2,201)
Quinocetone

>  <Synonyms> (2,201)
N/A

>  <Target> (2,201)
Bacterial

>  <Form> (2,201)
free base

>  <CAS> (2,201)
81810-66-4

>  <URL> (2,201)
http://selleckchem.com/products/quinocetone.html

$$$$
S5209 Enoxacin Sesquihydrate.cdx
csChFnd80/01132616052D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0541    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    2.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0541    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    2.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    2.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    4.8912    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9054    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7092    0.4160    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    8.4790    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
  5 24  1  0  0  0  0
A   23
?1.5H2O?
M  END
>  <Mol_ID> (2,202)
2915

>  <Formula> (2,202)
C15H17FN4O3R

>  <MolWeight> (2,202)
320.3188832

>  <Cat> (2,202)
S5209

>  <Name> (2,202)
Enoxacin Sesquihydrate

>  <Synonyms> (2,202)
Enoxacin hydrate

>  <Target> (2,202)
Bacterial

>  <Form> (2,202)
sesquihydrate

>  <CAS> (2,202)
84294-96-2

>  <URL> (2,202)
http://selleckchem.com/products/enoxacin-sesquihydrate.html

$$$$
S5210 Sulfamethazine Sodium Salt.cdx
csChFnd80/01132616052D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,203)
2916

>  <Formula> (2,203)
C12H13N4NaO2S

>  <MolWeight> (2,203)
300.31199

>  <Cat> (2,203)
S5210

>  <Name> (2,203)
Sulfamethazine Sodium Salt

>  <Synonyms> (2,203)
Sulfadimethyldiazine Sodium Salt

>  <Target> (2,203)
Anti-infection

>  <Form> (2,203)
sodium salt

>  <CAS> (2,203)
1981-58-4

>  <URL> (2,203)
http://selleckchem.com/products/sulfamethazine-sodium-salt.html

$$$$
S5211 4-Aminosalicylic acid.cdx
csChFnd80/01132616052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.1858    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    1.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1943    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    3.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2216    1.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3486    3.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    2.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,204)
2917

>  <Formula> (2,204)
C7H7NO3

>  <MolWeight> (2,204)
153.13538

>  <Cat> (2,204)
S5211

>  <Name> (2,204)
4-Aminosalicylic acid

>  <Synonyms> (2,204)
Para-aminosalicylic acid, Aminosalicylic acid, 4-aminosalicylate

>  <Target> (2,204)
Bacterial

>  <Form> (2,204)
free base

>  <CAS> (2,204)
65-49-6

>  <URL> (2,204)
http://selleckchem.com/products/4-aminosalicylic-acid.html

$$$$
INCB39110 (Itacitinib).cdx
csChFnd80/01132616052D

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    0.0108    2.1093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529    0.2477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5845    1.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7704    2.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785    5.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562    6.3488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562    6.3596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    5.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878    7.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9140    6.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4931    2.5039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 27 22  1  0  0  0  0
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 28 29  1  0  0  0  0
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 29 31  2  0  0  0  0
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 32 33  2  0  0  0  0
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 35 29  1  0  0  0  0
 32 36  1  0  0  0  0
 31 40  1  0  0  0  0
 20 21  3  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (2,205)
2919

>  <Formula> (2,205)
C26H23F4N9O

>  <MolWeight> (2,205)
553.5141328

>  <Cat> (2,205)
S7812

>  <Name> (2,205)
Itacitinib (INCB39110)

>  <Synonyms> (2,205)
N/A

>  <Target> (2,205)
JAK

>  <Form> (2,205)
free base

>  <CAS> (2,205)
1334298-90-6

>  <URL> (2,205)
http://selleckchem.com/products/itacitinib-incb39110.html

$$$$
GDC-0810.cdx
csChFnd80/01132616052D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3668    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,206)
2920

>  <Formula> (2,206)
C26H20ClFN2O2

>  <MolWeight> (2,206)
446.9006032

>  <Cat> (2,206)
S7855

>  <Name> (2,206)
Brilanestrant (GDC-0810)

>  <Synonyms> (2,206)
ARN-810

>  <Target> (2,206)
Estrogen/progestogen Receptor

>  <Form> (2,206)
free base

>  <CAS> (2,206)
1365888-06-7

>  <URL> (2,206)
http://selleckchem.com/products/brilanestrant-gdc-0810-arn-810.html

$$$$
S5045 Nomilin.cdx
csChFnd80/01132616052D

 39 44  0  0  0  0  0  0  0  0999 V2000
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  6 36  1  6  0  0  0
  7 15  1  0  0  0  0
  7 16  2  0  0  0  0
  9 17  1  6  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 12 19  2  0  0  0  0
 12 18  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  1  0  0  0
 15 20  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 37  1  6  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 23 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
>  <Mol_ID> (2,207)
2922

>  <Formula> (2,207)
C28H34O9

>  <MolWeight> (2,207)
514.56416

>  <Cat> (2,207)
S5045

>  <Name> (2,207)
Nomilin

>  <Synonyms> (2,207)
N/A

>  <Target> (2,207)
Apoptosis related

>  <Form> (2,207)
free base

>  <CAS> (2,207)
1063-77-0

>  <URL> (2,207)
http://selleckchem.com/products/nomilin.html

$$$$
S5052 Granisetron.cdx
csChFnd80/01132616052D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.0219    3.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592    5.0199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8715    4.7473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2367    2.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    3.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468    3.3703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2415    1.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    1.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    3.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  2  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  2  0  0  0  0
 10  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  5  2  0  0  0  0
 11  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 14  1  0  0  0  0
 20 22  1  1  0  0  0
 16 22  1  1  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,208)
2923

>  <Formula> (2,208)
C18H24N4O

>  <MolWeight> (2,208)
312.40936

>  <Cat> (2,208)
S5052

>  <Name> (2,208)
Granisetron

>  <Synonyms> (2,208)
Sancuso, Kevatril, Granisetronum, Sustol

>  <Target> (2,208)
5-HT Receptor

>  <Form> (2,208)
Serotonin 5-HT3 receptor

>  <CAS> (2,208)
109889-09-0

>  <URL> (2,208)
http://selleckchem.com/products/granisetron.html

$$$$
S5058 Revaprazan Hydrochloride.cdx
csChFnd80/01132616052D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.0619    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    7.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603    4.9116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    7.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    6.3138    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4852    4.9095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    6.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510    8.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    2.8106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    8.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    9.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4835    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9043    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    8.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1167    0.0027    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4839    0.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6777    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8963    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7025    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    4.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    6.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    7.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    9.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    8.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017    1.9133    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
 10  2  1  0  0  0  0
  4  3  1  0  0  0  0
 11  4  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
 16  5  1  0  0  0  0
  9  6  1  0  0  0  0
 22  6  1  0  0  0  0
  7  8  1  0  0  0  0
 24  8  1  0  0  0  0
 23  9  1  0  0  0  0
  9 12  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 12 13  1  0  0  0  0
 25 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19 14  2  0  0  0  0
 15 21  1  0  0  0  0
 17 15  1  0  0  0  0
 20 15  2  0  0  0  0
 21 18  2  0  0  0  0
 20 19  1  0  0  0  0
 26 23  2  0  0  0  0
 27 25  2  0  0  0  0
 27 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,209)
2924

>  <Formula> (2,209)
C22H24ClFN4

>  <MolWeight> (2,209)
398.9041632

>  <Cat> (2,209)
S5058

>  <Name> (2,209)
Revaprazan Hydrochloride

>  <Synonyms> (2,209)
YH1885

>  <Target> (2,209)
ATPase,Proton Pump

>  <Form> (2,209)
HCl

>  <CAS> (2,209)
178307-42-1

>  <URL> (2,209)
http://selleckchem.com/products/revaprazan-hydrochloride.html

$$$$
S5062 Daclatasvir Digydrochloride.cdx
csChFnd80/01132616052D

 56 59  0  0  0  0  0  0  0  0999 V2000
   25.8373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9373    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5373    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7373    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3373    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4144    4.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0829    3.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6188    2.6702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6188    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.8602    2.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1917    3.0605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1917    4.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8602    4.8931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3243    5.2834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1862    4.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1230    5.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8168    4.2928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8800    3.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3842    5.6243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3111    1.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5153    3.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0195    5.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5884    7.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0860    4.8775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2237    7.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6558    4.8508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.4787    5.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6558    7.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3243    6.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0869    3.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1534    2.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.4515    3.2338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   37.3851    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7497    3.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9540    5.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
  1  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
  4 18  1  0  0  0  0
 19 16  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 18 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 18  1  0  0  0  0
 28 26  1  6  0  0  0
 20 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  1  0  0  0  0
 28 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 28  1  0  0  0  0
 40 44  1  0  0  0  0
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 44 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
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 46 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 52 54  1  0  0  0  0
M  END
>  <Mol_ID> (2,210)
2925

>  <Formula> (2,210)
C40H52Cl2N8O6

>  <MolWeight> (2,210)
811.79688

>  <Cat> (2,210)
S5062

>  <Name> (2,210)
Daclatasvir Dihydrochloride

>  <Synonyms> (2,210)
N/A

>  <Target> (2,210)
HCV Protease

>  <Form> (2,210)
dihydrochloride

>  <CAS> (2,210)
1009119-65-6

>  <URL> (2,210)
https://www.selleckchem.com/products/daclatasvir-dihydrochloride.html

$$$$
S5074 Argatroban Monohydrate.cdx
csChFnd80/01132616052D

 36 37  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5746    5.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <Mol_ID> (2,211)
2927

>  <Formula> (2,211)
C23H38N6O6S

>  <MolWeight> (2,211)
526.64942

>  <Cat> (2,211)
S5074

>  <Name> (2,211)
Argatroban Monohydrate

>  <Synonyms> (2,211)
Argatroban hydrate, Argipidine,MCI-9038 Monohydrate

>  <Target> (2,211)
Thrombin

>  <Form> (2,211)
Thrombin inhibitors

>  <CAS> (2,211)
141396-28-3

>  <URL> (2,211)
http://selleckchem.com/products/argatroban-monohydrate.html

$$$$
S5077 Regorafenib Monohydrate.cdx
csChFnd80/01132616052D

 34 35  0  0  0  0  0  0  0  0999 V2000
   16.9741    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5124    3.6455    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  3 10  1  0  0  0  0
  9 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,212)
2929

>  <Formula> (2,212)
C21H17ClF4N4O4

>  <MolWeight> (2,212)
500.8306928

>  <Cat> (2,212)
S5077

>  <Name> (2,212)
Regorafenib (BAY-734506) Monohydrate

>  <Synonyms> (2,212)
Fluoro-sorafenib, Resihance, Stivarga, regorafaenib monohydrate

>  <Target> (2,212)
c-Kit,c-RET,PDGFR,Raf,VEGFR

>  <Form> (2,212)
monohydrate

>  <CAS> (2,212)
1019206-88-2

>  <URL> (2,212)
http://selleckchem.com/products/regorafenib-monohydrate.html

$$$$
S5304 2-Acetylphenothiazine.cdx
csChFnd80/01132616052D

 17 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,213)
2937

>  <Formula> (2,213)
C14H11NOS

>  <MolWeight> (2,213)
241.30824

>  <Cat> (2,213)
S5304

>  <Name> (2,213)
2-Acetylphenothiazine (ML171)

>  <Synonyms> (2,213)
2-APT

>  <Target> (2,213)
NADPH-oxidase

>  <Form> (2,213)
free base

>  <CAS> (2,213)
6631-94-3

>  <URL> (2,213)
http://selleckchem.com/products/2-acetylphenothiazine-ml171.html

$$$$
S4862 Squalene.cdx
csChFnd80/01132616052D

 30 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  6  1  0  0  0  0
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M  END
>  <Mol_ID> (2,214)
2941

>  <Formula> (2,214)
C30H50

>  <MolWeight> (2,214)
410.718

>  <Cat> (2,214)
S4862

>  <Name> (2,214)
Squalene

>  <Synonyms> (2,214)
Spinacene, Supraene, trans-Squalene

>  <Target> (2,214)
Fungal

>  <Form> (2,214)
free base

>  <CAS> (2,214)
111-02-4

>  <URL> (2,214)
http://selleckchem.com/products/squalene.html

$$$$
S4941 Farnesol.cdx
csChFnd80/01132616052D

 16 15  0  0  0  0  0  0  0  0999 V2000
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,215)
2942

>  <Formula> (2,215)
C15H26O

>  <MolWeight> (2,215)
222.36634

>  <Cat> (2,215)
S4941

>  <Name> (2,215)
Farnesol

>  <Synonyms> (2,215)
N/A

>  <Target> (2,215)
Antibiotics

>  <Form> (2,215)
free base

>  <CAS> (2,215)
4602-84-0

>  <URL> (2,215)
http://selleckchem.com/products/farnesol.html

$$$$
S4957 Linalool.cdx
csChFnd80/01132616052D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,216)
2944

>  <Formula> (2,216)
C10H18O

>  <MolWeight> (2,216)
154.24932

>  <Cat> (2,216)
S4957

>  <Name> (2,216)
Linalool

>  <Synonyms> (2,216)
Phantol

>  <Target> (2,216)
NMDAR

>  <Form> (2,216)
free base

>  <CAS> (2,216)
78-70-6

>  <URL> (2,216)
http://selleckchem.com/products/linalool.html

$$$$
S5027 Mebeverine Hydrochloride.cdx
csChFnd80/01132616052D

 32 32  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2374    2.2024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
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  5  9  1  0  0  0  0
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 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
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 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,217)
2950

>  <Formula> (2,217)
C25H36ClNO5

>  <MolWeight> (2,217)
466.01004

>  <Cat> (2,217)
S5027

>  <Name> (2,217)
Mebeverine Hydrochloride

>  <Synonyms> (2,217)
Duspatalin Hydrochloride, Duspatal Hydrochloride, Colofac Hydrochloride

>  <Target> (2,217)
Others

>  <Form> (2,217)
hydrochloride

>  <CAS> (2,217)
2753-45-9

>  <URL> (2,217)
http://selleckchem.com/products/mebeverine-hydrochlo.html

$$$$
S5029 Etofylline.cdx
csChFnd80/01132616052D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6381    3.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9691    3.9356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718    1.6704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7933    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001    5.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    3.4986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7692    5.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    1.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  4 10  2  0  0  0  0
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  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,218)
2951

>  <Formula> (2,218)
C9H12N4O3

>  <MolWeight> (2,218)
224.21658

>  <Cat> (2,218)
S5029

>  <Name> (2,218)
Etofylline

>  <Synonyms> (2,218)
Aethophyllinum, Cordalin, Oxyphylline

>  <Target> (2,218)
Others

>  <Form> (2,218)
Methylxanthines

>  <CAS> (2,218)
519-37-9

>  <URL> (2,218)
http://selleckchem.com/products/etofylline.html

$$$$
S5032 Mephenesin.cdx
csChFnd80/01132616052D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4231    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    2.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0408    2.8010    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2801    2.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0408    4.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4608    2.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,219)
2952

>  <Formula> (2,219)
C10H14O3

>  <MolWeight> (2,219)
182.21636

>  <Cat> (2,219)
S5032

>  <Name> (2,219)
Mephenesin

>  <Synonyms> (2,219)
Decontractyl, Cresoxydiol, Memphenesin, Mephedan

>  <Target> (2,219)
NMDAR

>  <Form> (2,219)
free base

>  <CAS> (2,219)
59-47-2

>  <URL> (2,219)
http://selleckchem.com/products/mephenesin.html

$$$$
S5040 Tiamulin.cdx
csChFnd80/01132616052D

 35 37  0  0  0  0  0  0  0  0999 V2000
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   11.6565    3.3202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5514    1.3718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.0931    1.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0227    3.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1853    1.9819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5682    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 19  1  1  0  0  0
 13 20  1  1  0  0  0
 16 21  1  6  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,220)
2954

>  <Formula> (2,220)
C28H47NO4S

>  <MolWeight> (2,220)
493.74208

>  <Cat> (2,220)
S5040

>  <Name> (2,220)
Tiamulin

>  <Synonyms> (2,220)
N/A

>  <Target> (2,220)
Ribosomal Peptidyl Transferase

>  <Form> (2,220)
free base

>  <CAS> (2,220)
55297-95-5

>  <URL> (2,220)
http://selleckchem.com/products/tiamulin.html

$$$$
S5082VitaminK2.cdx
csChFnd80/01132616052D

 33 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,221)
2960

>  <Formula> (2,221)
C31H40O2

>  <MolWeight> (2,221)
444.6481

>  <Cat> (2,221)
S5082

>  <Name> (2,221)
Vitamin K2

>  <Synonyms> (2,221)
Menaquinone

>  <Target> (2,221)
Vitamin

>  <Form> (2,221)
free base

>  <CAS> (2,221)
863-61-6

>  <URL> (2,221)
http://selleckchem.com/products/vitamin-k2.html

$$$$
S5306 Forchlorfenuron.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,222)
2965

>  <Formula> (2,222)
C12H10ClN3O

>  <MolWeight> (2,222)
247.6803

>  <Cat> (2,222)
S5306

>  <Name> (2,222)
Forchlorfenuron (CPPU)

>  <Synonyms> (2,222)
KT-30

>  <Target> (2,222)
Others

>  <Form> (2,222)
free base

>  <CAS> (2,222)
68157-60-8

>  <URL> (2,222)
http://selleckchem.com/products/forchlorfenuron.html

$$$$
S5060 Metadoxine.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,223)
2977

>  <Formula> (2,223)
C13H18N2O6

>  <MolWeight> (2,223)
298.29182

>  <Cat> (2,223)
S5060

>  <Name> (2,223)
Metadoxine

>  <Synonyms> (2,223)
Metadoxil, Metasin, pyridoxine-pyrrolidone carboxylat

>  <Target> (2,223)
5-HT Receptor

>  <Form> (2,223)
salt

>  <CAS> (2,223)
74536-44-0

>  <URL> (2,223)
http://selleckchem.com/products/metadoxine.html

$$$$
S5269 J147.cdx
csChFnd80/01132616052D

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  2 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,224)
2983

>  <Formula> (2,224)
C18H17F3N2O2

>  <MolWeight> (2,224)
350.3349896

>  <Cat> (2,224)
S5269

>  <Name> (2,224)
J147

>  <Synonyms> (2,224)
N/A

>  <Target> (2,224)
MAO

>  <Form> (2,224)
free base

>  <CAS> (2,224)
1146963-51-0

>  <URL> (2,224)
http://selleckchem.com/products/j147.html

$$$$
S5273 Canrenone.cdx
csChFnd80/01132616052D

 28 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,225)
2984

>  <Formula> (2,225)
C22H28O3

>  <MolWeight> (2,225)
340.45592

>  <Cat> (2,225)
S5273

>  <Name> (2,225)
Canrenone

>  <Synonyms> (2,225)
Aldadiene, SC-9376, RP-11614, 6,7-Dehydro-7¦Á-desthioacetylspironolactone

>  <Target> (2,225)
Mineralocorticoid Receptor

>  <Form> (2,225)
free base

>  <CAS> (2,225)
976-71-6

>  <URL> (2,225)
http://selleckchem.com/products/canrenone.html

$$$$
S5284 Adenosine 5'-monophosphate monohydrate.cdx
csChFnd80/01132616052D

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    4.6719    3.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1143    5.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644    2.2266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0133    1.8154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2045    2.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1285    7.2438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    9.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4674    0.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    1.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    1.1273    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970    2.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907    5.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (2,226)
2988

>  <Formula> (2,226)
C10H16N5O8P

>  <MolWeight> (2,226)
365.236501

>  <Cat> (2,226)
S5284

>  <Name> (2,226)
Adenosine 5'-monophosphate monohydrate

>  <Synonyms> (2,226)
5'-Adenylic acid, 5'-AMP

>  <Target> (2,226)
AMPK

>  <Form> (2,226)
hydrate

>  <CAS> (2,226)
18422-05-4

>  <URL> (2,226)
http://selleckchem.com/products/adenosine-5-monophosphate-monohydrate.html

$$$$
S5308 7-(Diethylamino)coumarin-3-carboxylic acid.cdx
csChFnd80/01132616052D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.0068    4.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0068    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2232    4.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    4.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    2.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2232    2.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4470    4.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628    4.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4470    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6477    4.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466    2.0836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6670    2.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8019    4.1442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6477    6.1815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1421    2.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466    0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,227)
2989

>  <Formula> (2,227)
C14H15NO4

>  <MolWeight> (2,227)
261.2732

>  <Cat> (2,227)
S5308

>  <Name> (2,227)
7-(Diethylamino)coumarin-3-carboxylic acid

>  <Synonyms> (2,227)
7-DCCA

>  <Target> (2,227)
Others

>  <Form> (2,227)
free base

>  <CAS> (2,227)
50995-74-9

>  <URL> (2,227)
http://selleckchem.com/products/7-diethylamino-coumarin-3-carboxylic-acid.html

$$$$
S5310 4,4'-DIMETHOXYBENZIL.cdx
csChFnd80/01132616052D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8607    2.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0786    2.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6538    2.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2855    2.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897    0.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359    2.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    4.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5145    0.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7103    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    4.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7325    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9282    2.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9393    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1573    0.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3641    0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,228)
2990

>  <Formula> (2,228)
C16H14O4

>  <MolWeight> (2,228)
270.27996

>  <Cat> (2,228)
S5310

>  <Name> (2,228)
4,4'-Dimethoxybenzil

>  <Synonyms> (2,228)
p-Anisil

>  <Target> (2,228)
Others

>  <Form> (2,228)
free base

>  <CAS> (2,228)
1226-42-2

>  <URL> (2,228)
http://selleckchem.com/products/dimethoxybenzil.html

$$$$
S5312  Urolithin A.cdx
csChFnd80/01132616052D

 17 19  0  0  0  0  0  0  0  0999 V2000
    6.0494    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0327    6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2490    5.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2576    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    3.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4572    6.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  2  7  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  2  0  0  0  0
  5 15  2  0  0  0  0
 12 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,229)
2992

>  <Formula> (2,229)
C13H8O4

>  <MolWeight> (2,229)
228.20022

>  <Cat> (2,229)
S5312

>  <Name> (2,229)
Urolithin A

>  <Synonyms> (2,229)
3,8-Dihydroxy Urolithin; 2',7-Dihydroxy-3,4-benzocoumarin

>  <Target> (2,229)
Mitophagy

>  <Form> (2,229)
free base

>  <CAS> (2,229)
1143-70-0

>  <URL> (2,229)
http://selleckchem.com/products/urolithin-a.html

$$$$
S5315  PRT4165.cdx
csChFnd80/01132616052D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.1014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 12 17  2  0  0  0  0
  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,230)
2993

>  <Formula> (2,230)
C15H9NO2

>  <MolWeight> (2,230)
235.23746

>  <Cat> (2,230)
S5315

>  <Name> (2,230)
PRT4165

>  <Synonyms> (2,230)
N/A

>  <Target> (2,230)
BMI-1,E3 Ligase

>  <Form> (2,230)
free base

>  <CAS> (2,230)
31083-55-3

>  <URL> (2,230)
http://selleckchem.com/products/prt4165.html

$$$$
S5321 Y15.cdx
csChFnd80/01132616052D

 14 10  0  0  0  0  0  0  0  0999 V2000
    7.1296    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1296    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9158    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3200    2.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9158    2.7797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5338    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5338    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7510    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7510    2.7797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.8001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   11.8001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   10.4001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,231)
2996

>  <Formula> (2,231)
C6H14Cl4N4

>  <MolWeight> (2,231)
284.01416

>  <Cat> (2,231)
S5321

>  <Name> (2,231)
Y15

>  <Synonyms> (2,231)
1,2,4,5-Benzenetetraamine tetrahydrochloride, FAK inhibitor 14

>  <Target> (2,231)
FAK

>  <Form> (2,231)
tetrahydrochloride

>  <CAS> (2,231)
4506-66-5

>  <URL> (2,231)
http://selleckchem.com/products/y15.html

$$$$
S5243 Ruxolitinib  Phosphate.cdx
csChFnd80/01132616052D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    2.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    0.2605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    6.3506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    6.3506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (2,232)
3002

>  <Formula> (2,232)
C17H21N6O4P

>  <MolWeight> (2,232)
404.360201

>  <Cat> (2,232)
S5243

>  <Name> (2,232)
Ruxolitinib Phosphate

>  <Synonyms> (2,232)
INCB018424, INC424

>  <Target> (2,232)
Apoptosis related,Autophagy,JAK,Mitophagy

>  <Form> (2,232)
phosphate

>  <CAS> (2,232)
1092939-17-7

>  <URL> (2,232)
http://selleckchem.com/products/ruxolitinib-phosphate.html

$$$$
S5253 Cisapride.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,233)
3003

>  <Formula> (2,233)
C23H29ClFN3O4

>  <MolWeight> (2,233)
465.9454632

>  <Cat> (2,233)
S5253

>  <Name> (2,233)
Cisapride (R 51619)

>  <Synonyms> (2,233)
Kaudalit, Kinestase, Prepulsid, Presid, Pridesia, Propulsid

>  <Target> (2,233)
5-HT Receptor

>  <Form> (2,233)
Benzamide 

>  <CAS> (2,233)
81098-60-4

>  <URL> (2,233)
http://selleckchem.com/products/cisapride.html

$$$$
S5262 UNC-926.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,234)
3005

>  <Formula> (2,234)
C16H21BrN2O

>  <MolWeight> (2,234)
337.25474

>  <Cat> (2,234)
S5262

>  <Name> (2,234)
UNC-926

>  <Synonyms> (2,234)
N/A

>  <Target> (2,234)
Epigenetic Reader Domain

>  <Form> (2,234)
free base

>  <CAS> (2,234)
1184136-10-4

>  <URL> (2,234)
http://selleckchem.com/products/unc-926.html

$$$$
S5313 SC66.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,235)
3007

>  <Formula> (2,235)
C18H16N2O

>  <MolWeight> (2,235)
276.33244

>  <Cat> (2,235)
S5313

>  <Name> (2,235)
SC66

>  <Synonyms> (2,235)
N/A

>  <Target> (2,235)
Akt

>  <Form> (2,235)
free base

>  <CAS> (2,235)
871361-88-5

>  <URL> (2,235)
http://selleckchem.com/products/sc66.html

$$$$
S5314 HTHQ.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,236)
3008

>  <Formula> (2,236)
C15H24O2

>  <MolWeight> (2,236)
236.34986

>  <Cat> (2,236)
S5314

>  <Name> (2,236)
HTHQ (1-O-Hexyl-2,3,5-trimethylhydroquinone)

>  <Synonyms> (2,236)
N/A

>  <Target> (2,236)
ROS

>  <Form> (2,236)
Hydroquinones

>  <CAS> (2,236)
148081-72-5

>  <URL> (2,236)
http://selleckchem.com/products/hthq-1-o-hexyl-2-3-5-trimethylhydroquinone.html

$$$$
S5316 NU2058.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,237)
3009

>  <Formula> (2,237)
C12H17N5O

>  <MolWeight> (2,237)
247.29628

>  <Cat> (2,237)
S5316

>  <Name> (2,237)
NU2058

>  <Synonyms> (2,237)
O(6)-Cyclohexylmethylguanine

>  <Target> (2,237)
CDK

>  <Form> (2,237)
free base

>  <CAS> (2,237)
161058-83-9

>  <URL> (2,237)
http://selleckchem.com/products/nu2058.html

$$$$
S5317 UK 5099.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,238)
3010

>  <Formula> (2,238)
C18H12N2O2

>  <MolWeight> (2,238)
288.30008

>  <Cat> (2,238)
S5317

>  <Name> (2,238)
UK 5099

>  <Synonyms> (2,238)
PF-1005023

>  <Target> (2,238)
Mitochondrial pyruvate carrier

>  <Form> (2,238)
Mitochondrial pyruvate carrier

>  <CAS> (2,238)
56396-35-1

>  <URL> (2,238)
http://selleckchem.com/products/uk5099.html

$$$$
S5318 Acacetin.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,239)
3011

>  <Formula> (2,239)
C16H12O5

>  <MolWeight> (2,239)
284.26348

>  <Cat> (2,239)
S5318

>  <Name> (2,239)
Acacetin

>  <Synonyms> (2,239)
Linarigenin, 5,7-dihydroxy-4'-methoxyflavone, 4'-Methoxyapigenin

>  <Target> (2,239)
Immunology & Inflammation related

>  <Form> (2,239)
free base

>  <CAS> (2,239)
480-44-4

>  <URL> (2,239)
http://selleckchem.com/products/acacetin.html

$$$$
S5490 Disopyramide.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,240)
3012

>  <Formula> (2,240)
C21H29N3O

>  <MolWeight> (2,240)
339.47446

>  <Cat> (2,240)
S5490

>  <Name> (2,240)
Disopyramide

>  <Synonyms> (2,240)
N/A

>  <Target> (2,240)
Sodium Channel

>  <Form> (2,240)
Antiarrhythmic agent 

>  <CAS> (2,240)
3737-09-5

>  <URL> (2,240)
http://selleckchem.com/products/disopyramide.html

$$$$
S5233 Fenretinide.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,241)
3013

>  <Formula> (2,241)
C26H33NO2

>  <MolWeight> (2,241)
391.54572

>  <Cat> (2,241)
S5233

>  <Name> (2,241)
Fenretinide (NSC 374551)

>  <Synonyms> (2,241)
4-hydroxy(phenyl)retinamide, 4-HPR, MK-4016

>  <Target> (2,241)
Retinoid Receptor

>  <Form> (2,241)
free base

>  <CAS> (2,241)
65646-68-6

>  <URL> (2,241)
http://selleckchem.com/products/fenretinide.html

$$$$
S5271 Suloctidil.cdx
csChFnd80/01132616052D

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  7 10  1  0  0  0  0
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 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,242)
3017

>  <Formula> (2,242)
C20H35NOS

>  <MolWeight> (2,242)
337.563

>  <Cat> (2,242)
S5271

>  <Name> (2,242)
Suloctidil

>  <Synonyms> (2,242)
N/A

>  <Target> (2,242)
Fungal

>  <Form> (2,242)
free base

>  <CAS> (2,242)
54767-75-8

>  <URL> (2,242)
http://selleckchem.com/products/suloctidil.html

$$$$
S5279 Fendiline hydrochloride.cdx
csChFnd80/01132616052D

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 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,243)
3018

>  <Formula> (2,243)
C23H26ClN

>  <MolWeight> (2,243)
351.91224

>  <Cat> (2,243)
S5279

>  <Name> (2,243)
Fendiline hydrochloride

>  <Synonyms> (2,243)
N/A

>  <Target> (2,243)
Calcium Channel,Ras

>  <Form> (2,243)
hydrochloride

>  <CAS> (2,243)
13636-18-5

>  <URL> (2,243)
http://selleckchem.com/products/fendiline-hydrochloride.html

$$$$
S5285 RU58841.cdx
csChFnd80/01132616052D

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    3.0149    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7149    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6226    6.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9523   14.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
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  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
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 18 23  1  0  0  0  0
 19 24  3  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,244)
3019

>  <Formula> (2,244)
C17H18F3N3O3

>  <MolWeight> (2,244)
369.3383296

>  <Cat> (2,244)
S5285

>  <Name> (2,244)
RU58841

>  <Synonyms> (2,244)
PSK3841, HMR3841

>  <Target> (2,244)
Androgen Receptor

>  <Form> (2,244)
free base

>  <CAS> (2,244)
154992-24-2

>  <URL> (2,244)
http://selleckchem.com/products/ru58841.html

$$$$
S5286 Ramatroban.cdx
csChFnd80/01132616052D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.9247    5.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243    4.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    6.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5926    3.9301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1367    3.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700    5.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240    7.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3456    5.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.3494    4.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    5.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8444    9.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5420   10.6207    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  4  9  1  0  0  0  0
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 25 27  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,245)
3020

>  <Formula> (2,245)
C21H21FN2O4S

>  <MolWeight> (2,245)
416.4658432

>  <Cat> (2,245)
S5286

>  <Name> (2,245)
Ramatroban

>  <Synonyms> (2,245)
BAY u 3405

>  <Target> (2,245)
Prostaglandin Receptor

>  <Form> (2,245)
free base

>  <CAS> (2,245)
116649-85-5

>  <URL> (2,245)
http://selleckchem.com/products/ramatroban.html

$$$$
S5293 Nimustine Hydrochloride.cdx
csChFnd80/01132616052D

 19 18  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8237    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 10 14  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,246)
3024

>  <Formula> (2,246)
C9H14Cl2N6O2

>  <MolWeight> (2,246)
309.15246

>  <Cat> (2,246)
S5293

>  <Name> (2,246)
Nimustine Hydrochloride

>  <Synonyms> (2,246)
Nidran hydrochloride

>  <Target> (2,246)
DNA/RNA Synthesis

>  <Form> (2,246)
hydrochloride

>  <CAS> (2,246)
55661-38-6

>  <URL> (2,246)
http://selleckchem.com/products/nimustine-hydrochloride.html

$$$$
S5297 Vidarabine monohydrate.cdx
csChFnd80/01132616052D

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  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  1  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,247)
3027

>  <Formula> (2,247)
C10H15N5O5

>  <MolWeight> (2,247)
285.2566

>  <Cat> (2,247)
S5297

>  <Name> (2,247)
Vidarabine monohydrate

>  <Synonyms> (2,247)
Spongoadenosine monohydrate, Vira-A monohydrate

>  <Target> (2,247)
DNA/RNA Synthesis

>  <Form> (2,247)
hydrate

>  <CAS> (2,247)
24356-66-9

>  <URL> (2,247)
http://selleckchem.com/products/vidarabine-monohydrate.html

$$$$
S5298 Amoxicillin trihydrate.cdx
csChFnd80/01132616052D

 29 28  0  0  0  0  0  0  0  0999 V2000
   17.2020    7.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1920    6.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7536    4.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5718    3.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6081    2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6162    4.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7439    2.5076    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4144    2.9461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1883    1.5644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0089    2.9576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0189    1.9676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6658    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6759    1.3523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0382    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3236    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9612    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6090    3.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6190    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2667    2.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9813    1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3336    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3124    3.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4205    4.3461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0258    4.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0359    5.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5626    6.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   29.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   29.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   19.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 15 21  2  0  0  0  0
 12 22  2  0  0  0  0
  3 23  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  2  0  0  0  0
  2 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,248)
3028

>  <Formula> (2,248)
C16H25N3O8S

>  <MolWeight> (2,248)
419.45

>  <Cat> (2,248)
S5298

>  <Name> (2,248)
Amoxicillin trihydrate

>  <Synonyms> (2,248)
Amoxil trihydrate, Amoxipen trihydrate, Moxaline trihydrate

>  <Target> (2,248)
Antibiotics,Bacterial

>  <Form> (2,248)
trihydrate

>  <CAS> (2,248)
61336-70-7

>  <URL> (2,248)
http://selleckchem.com/products/amoxicillin-trihydrate.html

$$$$
S5345 Nerolidol.cdx
csChFnd80/01132616052D

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    3.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,249)
3037

>  <Formula> (2,249)
C15H26O

>  <MolWeight> (2,249)
222.36634

>  <Cat> (2,249)
S5345

>  <Name> (2,249)
Nerolidol

>  <Synonyms> (2,249)
Peruviol

>  <Target> (2,249)
Parasite

>  <Form> (2,249)
free base

>  <CAS> (2,249)
7212-44-4

>  <URL> (2,249)
http://selleckchem.com/products/nerolidol.html

$$$$
S5447 Triprolidine hydrochloride monohydrate.cdx
csChFnd80/01132616052D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6234    5.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    4.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    6.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    6.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    3.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    3.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    7.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    5.6191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481    5.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    8.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    6.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    6.3065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    5.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4159    7.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5100    6.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7945    7.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0921    2.3496    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9065    0.6818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,250)
3046

>  <Formula> (2,250)
C19H25ClN2O

>  <MolWeight> (2,250)
332.8676

>  <Cat> (2,250)
S5447

>  <Name> (2,250)
Triprolidine Hydrochloride

>  <Synonyms> (2,250)
N/A

>  <Target> (2,250)
Histamine Receptor

>  <Form> (2,250)
hydrochloride, hydrate

>  <CAS> (2,250)
6138-79-0

>  <URL> (2,250)
http://selleckchem.com/products/triprolidine-hydrochloride.html

$$$$
S5479 Cloperastine hydrochloride.cdx
csChFnd80/01132616052D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6526    2.8106    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8649    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    4.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    2.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313    2.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    0.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0769    7.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5117    0.0276    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2919    6.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0769    8.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295    7.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3025    9.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295    8.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5455    3.3321    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,251)
3048

>  <Formula> (2,251)
C20H25Cl2NO

>  <MolWeight> (2,251)
366.3246

>  <Cat> (2,251)
S5479

>  <Name> (2,251)
Cloperastine hydrochloride

>  <Synonyms> (2,251)
HT-11 hydrochloride

>  <Target> (2,251)
Histamine Receptor

>  <Form> (2,251)
hydrochloride

>  <CAS> (2,251)
14984-68-0

>  <URL> (2,251)
http://selleckchem.com/products/cloperastine-hydrochloride.html

$$$$
S5481 Molindone hydrochloride.cdx
csChFnd80/01132616052D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8866    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1911    4.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    4.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1911    2.3598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0206    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6292    5.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    4.1805    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6416    6.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4206    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137    6.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    4.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    6.2764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    6.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184    8.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    8.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    9.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,252)
3049

>  <Formula> (2,252)
C16H25ClN2O2

>  <MolWeight> (2,252)
312.8349

>  <Cat> (2,252)
S5481

>  <Name> (2,252)
Molindone hydrochloride

>  <Synonyms> (2,252)
N/A

>  <Target> (2,252)
Dopamine Receptor

>  <Form> (2,252)
hydrochloride

>  <CAS> (2,252)
15622-65-8

>  <URL> (2,252)
http://selleckchem.com/products/molindone-hydrochloride.html

$$$$
S5492 Econazole.cdx
csChFnd80/01132616052D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    3.7835    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    6.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4866    1.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7656    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    6.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0023    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7023    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5832    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,253)
3050

>  <Formula> (2,253)
C18H15Cl3N2O

>  <MolWeight> (2,253)
381.6835

>  <Cat> (2,253)
S5492

>  <Name> (2,253)
Econazole

>  <Synonyms> (2,253)
N/A

>  <Target> (2,253)
Bacterial

>  <Form> (2,253)
free base

>  <CAS> (2,253)
27220-47-9

>  <URL> (2,253)
http://selleckchem.com/products/econazole.html

$$$$
S5498 Betahistine mesylate.cdx
csChFnd80/01132616052D

 20 18  0  0  0  0  0  0  0  0999 V2000
    2.4443    6.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443    7.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    5.6496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435    5.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    8.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    6.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0915    5.7981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1996    6.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0397    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4397    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,254)
3052

>  <Formula> (2,254)
C10H20N2O6S2

>  <MolWeight> (2,254)
328.4056

>  <Cat> (2,254)
S5498

>  <Name> (2,254)
Betahistine mesylate

>  <Synonyms> (2,254)
N/A

>  <Target> (2,254)
Histamine Receptor

>  <Form> (2,254)
dimethanesulfonate

>  <CAS> (2,254)
54856-23-4

>  <URL> (2,254)
http://selleckchem.com/products/betahistine-mesylate.html

$$$$
ISO-1.cdx
csChFnd80/01132616052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    9.0776    0.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4776    0.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1776    1.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4776    2.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0776    2.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3776    1.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776    1.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547    2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    2.4764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    1.0764    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1547    0.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    0.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    2.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5776    1.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,255)
3055

>  <Formula> (2,255)
C12H13NO4

>  <MolWeight> (2,255)
235.23592

>  <Cat> (2,255)
S7732

>  <Name> (2,255)
ISO-1

>  <Synonyms> (2,255)
MIF Antagonist

>  <Target> (2,255)
MIF

>  <Form> (2,255)
free base

>  <CAS> (2,255)
478336-92-4

>  <URL> (2,255)
http://selleckchem.com/products/iso-1.html

$$$$
S3792 Guggulsterone E&Z.cdx
csChFnd80/01132616052D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    1.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 10 19  1  6  0  0  0
 12 20  1  1  0  0  0
  9 21  1  1  0  0  0
 11 22  1  6  0  0  0
  5 23  1  1  0  0  0
 17 24  2  0  0  0  0
 24 25  1  4  0  0  0
 16 26  2  0  0  0  0
M  END
>  <Mol_ID> (2,256)
3057

>  <Formula> (2,256)
C21H28O2

>  <MolWeight> (2,256)
312.44582

>  <Cat> (2,256)
S3792

>  <Name> (2,256)
Guggulsterone E&Z

>  <Synonyms> (2,256)
N/A

>  <Target> (2,256)
FXR

>  <Form> (2,256)
free base

>  <CAS> (2,256)
95975-55-6

>  <URL> (2,256)
http://selleckchem.com/products/guggulsterone.html

$$$$
S3805 Stevioside.cdx
csChFnd80/01132616052D

 58 64  0  0  0  0  0  0  0  0999 V2000
   10.1410    8.2935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9860    8.9824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3041    8.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4407    7.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1327    6.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8326    8.3079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9943   10.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2928   10.2926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7876    9.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9986    6.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8537    6.9734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6780    8.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1383   10.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7412   11.9068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6902    6.2892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5145    8.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4208   13.1588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5356    6.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1416    5.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7273   14.3709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8236   13.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    4.9476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3540   14.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4556   15.6032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5906   14.3823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1686    3.6732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6506   15.6206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8873   15.5943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1364   16.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0517   14.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887    3.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4179   16.7943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2579   15.6293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6252   16.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1098   13.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    2.4412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1655    1.2516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2662    2.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7145   18.0358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5642   16.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5489   14.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    1.2193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6953    2.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8826    0.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2925   18.0447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4524   19.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1423   16.8502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19 57  2  0  0  0  0
  9 58  2  0  0  0  0
M  END
>  <Mol_ID> (2,257)
3058

>  <Formula> (2,257)
C38H60O18

>  <MolWeight> (2,257)
804.8722

>  <Cat> (2,257)
S3805

>  <Name> (2,257)
Stevioside

>  <Synonyms> (2,257)
N/A

>  <Target> (2,257)
Others

>  <Form> (2,257)
free base

>  <CAS> (2,257)
57817-89-7

>  <URL> (2,257)
http://selleckchem.com/products/stevioside.html

$$$$
S4833 Cefoxitin sodium.cdx
csChFnd80/01132616052D

 30 31  0  0  0  0  0  0  0  0999 V2000
    8.6520    4.7120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2522    4.7335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6736    6.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0519    4.6904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6305    3.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    6.1334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291    4.0523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6787    7.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7331    3.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4074    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    6.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    4.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1329    3.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8142    2.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    6.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2251    0.9527    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    6.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2510    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
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  2 29  1  6  0  0  0
  3  8  2  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
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 16 20  1  0  0  0  0
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 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (2,258)
3060

>  <Formula> (2,258)
C16H16N3NaO7S2

>  <MolWeight> (2,258)
449.43391

>  <Cat> (2,258)
S4833

>  <Name> (2,258)
Cefoxitin sodium

>  <Synonyms> (2,258)
N/A

>  <Target> (2,258)
Antibiotics,Bacterial

>  <Form> (2,258)
sodium salt

>  <CAS> (2,258)
33564-30-6

>  <URL> (2,258)
http://selleckchem.com/products/cefoxitin-sodium.html

$$$$
S5069 Dabrafenib Mesylate.cdx
csChFnd80/01132616052D

 40 42  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9777    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.1777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.3777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    5.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    2.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.6777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.0777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    5.1486    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152    6.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7847    7.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1770    7.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1470    8.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7947    8.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2695    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2291    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5202    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8517    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8921    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6010    2.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2236    0.5042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7938    3.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1938    4.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5938    3.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1938    2.0356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  8  2  0  0  0  0
  8  1  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 33 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (2,259)
3070

>  <Formula> (2,259)
C24H24F3N5O5S3

>  <MolWeight> (2,259)
615.6680696

>  <Cat> (2,259)
S5069

>  <Name> (2,259)
Dabrafenib Mesylate

>  <Synonyms> (2,259)
GSK2118436 Mesylate

>  <Target> (2,259)
Raf

>  <Form> (2,259)
mesylate

>  <CAS> (2,259)
1195768-06-9

>  <URL> (2,259)
http://selleckchem.com/products/dabrafenib-mesylate.html

$$$$
S5153 Tetrahydroberberine.cdx
csChFnd80/01132616052D

 25 29  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.9523    7.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    8.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 15 17  1  0  0  0  0
 14 16  1  0  0  0  0
  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
  7 21  2  0  0  0  0
  8 18  2  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 24 25  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,260)
3072

>  <Formula> (2,260)
C20H21NO4

>  <MolWeight> (2,260)
339.38504

>  <Cat> (2,260)
S5153

>  <Name> (2,260)
Tetrahydroberberine

>  <Synonyms> (2,260)
Canadine

>  <Target> (2,260)
5-HT Receptor,ADC Cytotoxin,Dopamine Receptor

>  <Form> (2,260)
free base

>  <CAS> (2,260)
522-97-4

>  <URL> (2,260)
http://selleckchem.com/products/tetrahydroberberine.html

$$$$
S5325 Nitisinone.cdx
csChFnd80/01132616052D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    3.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2745    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.5125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1869    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7869    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.4126    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    4.8499    6.1126    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,261)
3075

>  <Formula> (2,261)
C14H10F3NO5

>  <MolWeight> (2,261)
329.2281096

>  <Cat> (2,261)
S5325

>  <Name> (2,261)
Nitisinone

>  <Synonyms> (2,261)
NTBC, Nitisone, SC0735

>  <Target> (2,261)
Others

>  <Form> (2,261)
free base

>  <CAS> (2,261)
104206-65-7

>  <URL> (2,261)
http://selleckchem.com/products/nitisinone.html

$$$$
S5327 Meisoindigo.cdx
csChFnd80/01132616052D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.7564    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.1294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    4.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    7.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
 11  2  2  0  0  0  0
  5  3  1  0  0  0  0
  9  3  1  0  0  0  0
 13  4  1  0  0  0  0
  4  8  1  0  0  0  0
  7  5  1  0  0  0  0
 12  5  2  0  0  0  0
  8  6  2  0  0  0  0
 14  6  1  0  0  0  0
  7 10  1  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 16  9  2  0  0  0  0
 17 10  2  0  0  0  0
 18 14  2  0  0  0  0
 15 19  2  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,262)
3076

>  <Formula> (2,262)
C17H12N2O2

>  <MolWeight> (2,262)
276.28938

>  <Cat> (2,262)
S5327

>  <Name> (2,262)
Meisoindigo

>  <Synonyms> (2,262)
N-Methylisoindigotin, Methylisoindigotin, Dian III

>  <Target> (2,262)
Others

>  <Form> (2,262)
free base

>  <CAS> (2,262)
97207-47-1

>  <URL> (2,262)
http://selleckchem.com/products/meisoindigo.html

$$$$
S5341 Metroprolol succinate.cdx
csChFnd80/01132616052D

 46 45  0  0  0  0  0  0  0  0999 V2000
    7.3289    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3314    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1069    2.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5413    2.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1137    0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9029    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7501    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643    2.8054    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6775    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1759    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643    4.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3888    2.8062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6010    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8135    2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6010    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5942    4.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8066    5.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3818    5.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1693    4.4812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2315    5.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0191    3.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2877    7.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2903    6.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657    8.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5002    8.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    5.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8619    7.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7089    7.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    6.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9232    8.3663    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6365    5.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    7.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9232    9.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    6.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3476    8.3671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5598    7.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7723    8.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5598    6.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
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 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
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 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
M  END
>  <Mol_ID> (2,263)
3078

>  <Formula> (2,263)
C34H56N2O10

>  <MolWeight> (2,263)
652.81584

>  <Cat> (2,263)
S5341

>  <Name> (2,263)
Metroprolol succinate

>  <Synonyms> (2,263)
Metoprolol succinate

>  <Target> (2,263)
Adrenergic Receptor

>  <Form> (2,263)
succinate

>  <CAS> (2,263)
98418-47-4

>  <URL> (2,263)
http://selleckchem.com/products/metroprolol-succinate.html

$$$$
S5158 alpha-Naphthoflavone.cdx
csChFnd80/01132616052D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 13  2  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,264)
3083

>  <Formula> (2,264)
C19H12O2

>  <MolWeight> (2,264)
272.29738

>  <Cat> (2,264)
S5158

>  <Name> (2,264)
alpha-Naphthoflavone

>  <Synonyms> (2,264)
7,8-benzoflavone

>  <Target> (2,264)
Aromatase

>  <Form> (2,264)
free base

>  <CAS> (2,264)
604-59-1

>  <URL> (2,264)
http://selleckchem.com/products/alpha-naphthoflavone.html

$$$$
S5234 Nintedanib Ethanesulfonate Salt.cdx
csChFnd80/01132616052D

 46 49  0  0  0  0  0  0  0  0999 V2000
    7.3937    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6166    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9977    7.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262   10.8811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2956   11.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6579   12.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2855   10.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6378   10.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6278    9.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9801    9.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3424   11.2693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3525   12.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0002   11.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6947   11.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9362   11.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4689    4.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6813    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2565    4.0011    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9565    2.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5565    5.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0440    3.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 10  1  0  0  0  0
  2 13  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 15  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
 31 32  1  0  0  0  0
 28 29  1  0  0  0  0
 28 39  1  0  0  0  0
 25 28  1  0  0  0  0
 21 22  1  0  0  0  0
 14 21  1  0  0  0  0
  3 14  2  0  0  0  0
 12 40  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (2,265)
3085

>  <Formula> (2,265)
C33H39N5O7S

>  <MolWeight> (2,265)
649.75706

>  <Cat> (2,265)
S5234

>  <Name> (2,265)
Nintedanib Ethanesulfonate Salt

>  <Synonyms> (2,265)
Intedanib, BIBF 1120

>  <Target> (2,265)
FGFR,PDGFR,VEGFR

>  <Form> (2,265)
ethanesulfonate

>  <CAS> (2,265)
656247-18-6

>  <URL> (2,265)
http://selleckchem.com/products/nintedanib-ethanesulfonate-salt.html

$$$$
S5242 Cediranib Maleate.cdx
csChFnd80/01132616052D

 41 44  0  0  0  0  0  0  0  0999 V2000
   10.8290    3.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    3.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    5.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    7.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    5.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    7.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    7.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8912    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1036    7.8882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2500    9.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6194    9.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3194    8.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3826    7.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    9.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    9.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    5.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    3.2556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    5.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    5.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    3.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    7.1882    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7509    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9633    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7509    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9591    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9633    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1715    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9591    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1673    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 12  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 14 15  1  0  0  0  0
  8 11  1  0  0  0  0
 20 21  1  0  0  0  0
  7 20  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 23 31  1  0  0  0  0
 26 31  2  0  0  0  0
 24 32  1  0  0  0  0
 27 33  1  0  0  0  0
 22 28  1  0  0  0  0
  4 22  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 35 39  1  0  0  0  0
 37 40  2  0  0  0  0
 37 41  1  0  0  0  0
M  END
>  <Mol_ID> (2,266)
3087

>  <Formula> (2,266)
C29H31FN4O7

>  <MolWeight> (2,266)
566.5774432

>  <Cat> (2,266)
S5242

>  <Name> (2,266)
Cediranib Maleate

>  <Synonyms> (2,266)
AZD-2171 maleate

>  <Target> (2,266)
VEGFR

>  <Form> (2,266)
maleate

>  <CAS> (2,266)
857036-77-2

>  <URL> (2,266)
http://selleckchem.com/products/cediranib-maleate.html

$$$$
S5256 Benproperine phosphate.cdx
csChFnd80/01132616052D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4512    0.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637    0.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    2.8212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    2.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8786    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    4.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0742    0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789    4.9179    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2608    0.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    2.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789    6.3168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0923    4.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    6.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    6.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0998    8.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    8.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8795    9.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1205    4.0206    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.5205    4.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1205    2.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7205    4.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1205    5.4206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
M  END
>  <Mol_ID> (2,267)
3088

>  <Formula> (2,267)
C21H30NO5P

>  <MolWeight> (2,267)
407.440361

>  <Cat> (2,267)
S5256

>  <Name> (2,267)
Benproperine phosphate

>  <Synonyms> (2,267)
Blascorid, Pirexyl phosphate

>  <Target> (2,267)
Actin,Microtubule Associated

>  <Form> (2,267)
phosphate

>  <CAS> (2,267)
19428-14-9

>  <URL> (2,267)
http://selleckchem.com/products/benproperine-phosphate.html

$$$$
S5281 Dapiprazole Hydrochloride.cdx
csChFnd80/01132616052D

 25 27  0  0  0  0  0  0  0  0999 V2000
   13.2559    6.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9055    6.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9107    5.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2667    4.0540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6172    3.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6119    4.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4986    2.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3744    1.7913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6838    2.2867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1002    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4002    1.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0002    1.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9001    2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    1.6043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    0.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    1.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    0.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    2.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    2.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    4.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6999    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,268)
3091

>  <Formula> (2,268)
C19H28ClN5

>  <MolWeight> (2,268)
361.91212

>  <Cat> (2,268)
S5281

>  <Name> (2,268)
Dapiprazole Hydrochloride

>  <Synonyms> (2,268)
Glamidolo Hydrochloride, Reversil Hydrochloride

>  <Target> (2,268)
Adrenergic Receptor

>  <Form> (2,268)
hydrochloride

>  <CAS> (2,268)
72822-13-0

>  <URL> (2,268)
http://selleckchem.com/products/dapiprazole-hydrochloride.html

$$$$
S5319 AWD 131-138.cdx
csChFnd80/01132616052D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8743    6.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4392    7.7452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    7.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088    6.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    5.5908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2017    5.9859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249    8.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170    8.8712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841   10.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   11.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,269)
3092

>  <Formula> (2,269)
C13H14ClN3O2

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279.72216

>  <Cat> (2,269)
S5319

>  <Name> (2,269)
Imepitoin

>  <Synonyms> (2,269)
ELB-138,AWD 131-138

>  <Target> (2,269)
GABA Receptor

>  <Form> (2,269)
free base

>  <CAS> (2,269)
188116-07-6

>  <URL> (2,269)
http://selleckchem.com/products/awd-131-138.html

$$$$
S5364 DY131.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,270)
3096

>  <Formula> (2,270)
C18H21N3O2

>  <MolWeight> (2,270)
311.37824

>  <Cat> (2,270)
S5364

>  <Name> (2,270)
DY131

>  <Synonyms> (2,270)
N/A

>  <Target> (2,270)
Estrogen/progestogen Receptor

>  <Form> (2,270)
free base

>  <CAS> (2,270)
95167-41-2

>  <URL> (2,270)
http://selleckchem.com/products/dy131.html

$$$$
S5366 Fipronil.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,271)
3097

>  <Formula> (2,271)
C12H4Cl2F6N4OS

>  <MolWeight> (2,271)
437.1477792

>  <Cat> (2,271)
S5366

>  <Name> (2,271)
Fipronil

>  <Synonyms> (2,271)
Fluocyanobenpyrazole, Termidor

>  <Target> (2,271)
Anti-infection

>  <Form> (2,271)
free base

>  <CAS> (2,271)
120068-37-3

>  <URL> (2,271)
http://selleckchem.com/products/fipronil.html

$$$$
S5377 Dibutyl phthalate.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,272)
3102

>  <Formula> (2,272)
C16H22O4

>  <MolWeight> (2,272)
278.34348

>  <Cat> (2,272)
S5377

>  <Name> (2,272)
Dibutyl phthalate

>  <Synonyms> (2,272)
N/A

>  <Target> (2,272)
Others

>  <Form> (2,272)
free base

>  <CAS> (2,272)
84-74-2

>  <URL> (2,272)
http://selleckchem.com/products/dibutyl-phthalate.html

$$$$
Tegaserod maleate.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,273)
3109

>  <Formula> (2,273)
C20H27N5O5

>  <MolWeight> (2,273)
417.45888

>  <Cat> (2,273)
S5401

>  <Name> (2,273)
Tegaserod Maleate

>  <Synonyms> (2,273)
HTF-919

>  <Target> (2,273)
5-HT Receptor

>  <Form> (2,273)
maleate

>  <CAS> (2,273)
189188-57-6

>  <URL> (2,273)
http://selleckchem.com/products/tegaserod-maleate.html

$$$$
S5419 1,4-Cineole.cdx
csChFnd80/01132616052D

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  6 11  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,274)
3113

>  <Formula> (2,274)
C10H18O

>  <MolWeight> (2,274)
154.24932

>  <Cat> (2,274)
S5419

>  <Name> (2,274)
1,4-Cineole

>  <Synonyms> (2,274)
Isocineole

>  <Target> (2,274)
TRP Channel

>  <Form> (2,274)
free base

>  <CAS> (2,274)
470-67-7

>  <URL> (2,274)
http://selleckchem.com/products/1-4-cineole.html

$$$$
S5424 Carbaryl.cdx
csChFnd80/01132616052D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4343    2.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089    2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    4.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8463    0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    6.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2668    4.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,275)
3116

>  <Formula> (2,275)
C12H11NO2

>  <MolWeight> (2,275)
201.22124

>  <Cat> (2,275)
S5424

>  <Name> (2,275)
Carbaryl

>  <Synonyms> (2,275)
1-naphthyl methylcarbamate

>  <Target> (2,275)
AChR

>  <Form> (2,275)
free base

>  <CAS> (2,275)
63-25-2

>  <URL> (2,275)
http://selleckchem.com/products/carbaryl.html

$$$$
S5426 Bromopyruvic acid.cdx
csChFnd80/01132616052D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,276)
3118

>  <Formula> (2,276)
C3H3BrO3

>  <MolWeight> (2,276)
166.95812

>  <Cat> (2,276)
S5426

>  <Name> (2,276)
Bromopyruvic acid

>  <Synonyms> (2,276)
3-Bromopyruvic acid, 3-Bromopyruvate, Bromopyruvic acid, Hexokinase II Inhibitor II, 3-BP

>  <Target> (2,276)
Carbohydrate Metabolism

>  <Form> (2,276)
free base

>  <CAS> (2,276)
1113-59-3

>  <URL> (2,276)
http://selleckchem.com/products/bromopyruvic-acid.html

$$$$
S5428 Promazine Hydrochloride.cdx
csChFnd80/01132616052D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6536    2.8189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606    2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288    2.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    4.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    0.0190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    0.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    2.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0894    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3073    4.8904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5142    4.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3313    1.4664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,277)
3119

>  <Formula> (2,277)
C17H21ClN2S

>  <MolWeight> (2,277)
320.88004

>  <Cat> (2,277)
S5428

>  <Name> (2,277)
Promazine hydrochloride

>  <Synonyms> (2,277)
Romtiazin hydrochloride, Sinophenin hydrochloride

>  <Target> (2,277)
5-HT Receptor,Dopamine Receptor

>  <Form> (2,277)
hydrochloride

>  <CAS> (2,277)
53-60-1

>  <URL> (2,277)
http://selleckchem.com/products/promazine-hydrochloride.html

$$$$
S5435 Quinacrine Dihydrochloride Dihydrate.cdx
csChFnd80/01132616052D

 32 30  0  0  0  0  0  0  0  0999 V2000
   14.9307    2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1328    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7080    2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9307    4.2128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1225    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3504    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6977    0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5007    2.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1428    4.9126    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.9050    0.0178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3298    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5602    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4802    0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2832    2.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3713    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1428    6.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5473    0.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7684    2.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2704    0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5512    4.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9805    2.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0621    0.0514    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.7918    4.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9654    4.8459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2090    4.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9654    6.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3811    4.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2095    6.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   23.0400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.0400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   23.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,278)
3123

>  <Formula> (2,278)
C23H36Cl3N3O3

>  <MolWeight> (2,278)
508.90924

>  <Cat> (2,278)
S5435

>  <Name> (2,278)
Quinacrine Dihydrochloride Dihydrate

>  <Synonyms> (2,278)
Mepacrine Dihydrochloride Dihydrate

>  <Target> (2,278)
Others

>  <Form> (2,278)
dihydrochloride, dihydrate

>  <CAS> (2,278)
6151-30-0

>  <URL> (2,278)
http://selleckchem.com/products/quinacrine-dihydrochloride-dihydrate.html

$$$$
S5451 Ferulic acid methylester.cdx
csChFnd80/01132616052D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.5219    1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    2.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    2.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425    2.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    3.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8749    3.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5219    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7698    2.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    1.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    4.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9022    1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,279)
3131

>  <Formula> (2,279)
C11H12O4

>  <MolWeight> (2,279)
208.21058

>  <Cat> (2,279)
S5451

>  <Name> (2,279)
Ferulic acid methyl ester

>  <Synonyms> (2,279)
Methyl Ferulate, Methyl 4'-hydroxy-3'-methoxycinnamate

>  <Target> (2,279)
Immunology & Inflammation related

>  <Form> (2,279)
free base

>  <CAS> (2,279)
2309-07-1

>  <URL> (2,279)
http://selleckchem.com/products/ferulic-acid-methylester.html

$$$$
S5452 Sanguinarine chloride.cdx
csChFnd80/01132616052D

 26 30  0  0  0  0  0  0  0  0999 V2000
    5.7157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    3.6373    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.8157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8525    3.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9852    1.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1315    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3547    5.2983    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 13  2  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
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 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,280)
3132

>  <Formula> (2,280)
C20H14ClNO4

>  <MolWeight> (2,280)
367.78246

>  <Cat> (2,280)
S5452

>  <Name> (2,280)
Sanguinarine chloride

>  <Synonyms> (2,280)
N/A

>  <Target> (2,280)
phosphatase,ROS

>  <Form> (2,280)
chloride

>  <CAS> (2,280)
5578-73-4

>  <URL> (2,280)
http://selleckchem.com/products/sanguinarine-chloride.html

$$$$
S5453 Hyperoside.cdx
csChFnd80/01132616052D

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  3  7  2  0  0  0  0
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 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
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 29 32  1  1  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,281)
3133

>  <Formula> (2,281)
C21H20O12

>  <MolWeight> (2,281)
464.3763

>  <Cat> (2,281)
S5453

>  <Name> (2,281)
Hyperoside

>  <Synonyms> (2,281)
Hyperin, Quercetin 3-galactoside

>  <Target> (2,281)
NF-¦ÊB

>  <Form> (2,281)
free base

>  <CAS> (2,281)
482-36-0

>  <URL> (2,281)
http://selleckchem.com/products/hyperoside.html

$$$$
S5454 Saikosaponin D.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,282)
3134

>  <Formula> (2,282)
C42H68O13

>  <MolWeight> (2,282)
780.98152

>  <Cat> (2,282)
S5454

>  <Name> (2,282)
Saikosaponin D

>  <Synonyms> (2,282)
N/A

>  <Target> (2,282)
ATPase

>  <Form> (2,282)
free base

>  <CAS> (2,282)
20874-52-6

>  <URL> (2,282)
http://selleckchem.com/products/saikosaponin-d.html

$$$$
S5456 Isobavachalcone.cdx
csChFnd80/01132616052D

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,283)
3136

>  <Formula> (2,283)
C20H20O4

>  <MolWeight> (2,283)
324.3704

>  <Cat> (2,283)
S5456

>  <Name> (2,283)
Isobavachalcone

>  <Synonyms> (2,283)
Corylifolinin

>  <Target> (2,283)
Bacterial

>  <Form> (2,283)
free base

>  <CAS> (2,283)
20784-50-3

>  <URL> (2,283)
http://selleckchem.com/products/isobavachalcone.html

$$$$
S5457 Curculigoside.cdx
csChFnd80/01132616052D

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C22H26O11

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S5457

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Curculigoside

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Curculigoside A

>  <Target> (2,284)
Immunology & Inflammation related

>  <Form> (2,284)
free base

>  <CAS> (2,284)
85643-19-2

>  <URL> (2,284)
http://selleckchem.com/products/curculigoside.html

$$$$
S5458 Verbascoside.cdx
csChFnd80/01132616052D

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3138

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C29H36O15

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>  <Cat> (2,285)
S5458

>  <Name> (2,285)
Verbascoside

>  <Synonyms> (2,285)
Acteoside, Kusaginin

>  <Target> (2,285)
Immunology & Inflammation related

>  <Form> (2,285)
free base

>  <CAS> (2,285)
61276-17-3

>  <URL> (2,285)
http://selleckchem.com/products/verbascoside.html

$$$$
S5459 Aucubin.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,286)
3139

>  <Formula> (2,286)
C15H22O9

>  <MolWeight> (2,286)
346.32978

>  <Cat> (2,286)
S5459

>  <Name> (2,286)
Aucubin

>  <Synonyms> (2,286)
Rhinanthin

>  <Target> (2,286)
Immunology & Inflammation related

>  <Form> (2,286)
free base

>  <CAS> (2,286)
479-98-1

>  <URL> (2,286)
http://selleckchem.com/products/aucubin.html

$$$$
S5463 Curcurbitacin IIA.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,287)
3143

>  <Formula> (2,287)
C32H50O8

>  <MolWeight> (2,287)
562.7346

>  <Cat> (2,287)
S5463

>  <Name> (2,287)
Curcurbitacin IIA

>  <Synonyms> (2,287)
Cucurbitacin Iia, CuIIa, Hemslecin A, Dihydrocucurbitacin Q1

>  <Target> (2,287)
Immunology & Inflammation related

>  <Form> (2,287)
free base

>  <CAS> (2,287)
58546-34-2

>  <URL> (2,287)
http://selleckchem.com/products/curcurbitacin-iia.html

$$$$
S5464 Psoralidin.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,288)
3144

>  <Formula> (2,288)
C20H16O5

>  <MolWeight> (2,288)
336.33804

>  <Cat> (2,288)
S5464

>  <Name> (2,288)
Psoralidin

>  <Synonyms> (2,288)
N/A

>  <Target> (2,288)
Estrogen/progestogen Receptor

>  <Form> (2,288)
free base

>  <CAS> (2,288)
18642-23-4

>  <URL> (2,288)
http://selleckchem.com/products/psoralidin.html

$$$$
S5469 Bavachin.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,289)
3147

>  <Formula> (2,289)
C20H20O4

>  <MolWeight> (2,289)
324.3704

>  <Cat> (2,289)
S5469

>  <Name> (2,289)
Bavachin

>  <Synonyms> (2,289)
Corylifolin

>  <Target> (2,289)
Estrogen/progestogen Receptor

>  <Form> (2,289)
free base

>  <CAS> (2,289)
19879-32-4

>  <URL> (2,289)
http://selleckchem.com/products/bavachin.html

$$$$
S5471 Monotropein.cdx
csChFnd80/01132616052D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,290)
3148

>  <Formula> (2,290)
C16H22O11

>  <MolWeight> (2,290)
390.33928

>  <Cat> (2,290)
S5471

>  <Name> (2,290)
Monotropein

>  <Synonyms> (2,290)
N/A

>  <Target> (2,290)
Immunology & Inflammation related

>  <Form> (2,290)
free base

>  <CAS> (2,290)
5945-50-6

>  <URL> (2,290)
http://selleckchem.com/products/monotropein.html

$$$$
S5472 Nafronyl oxalate salt.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,291)
3149

>  <Formula> (2,291)
C26H35NO7

>  <MolWeight> (2,291)
473.5586

>  <Cat> (2,291)
S5472

>  <Name> (2,291)
Nafronyl oxalate salt

>  <Synonyms> (2,291)
N/A

>  <Target> (2,291)
5-HT Receptor

>  <Form> (2,291)
oxalate

>  <CAS> (2,291)
3200-06-4

>  <URL> (2,291)
http://selleckchem.com/products/nafronyl-oxalate-salt.html

$$$$
S5480 Clidinium Bromide.cdx
csChFnd80/01132616052D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.8108    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    2.9289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263    6.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    4.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233    5.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085    7.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4481    4.3289    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6786    7.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7129    3.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919    6.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2916    4.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9859    4.3762    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9590    5.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    5.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1941    3.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2669    5.5372    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,292)
3151

>  <Formula> (2,292)
C22H26BrNO3

>  <MolWeight> (2,292)
432.35074

>  <Cat> (2,292)
S5480

>  <Name> (2,292)
Clidinium Bromide

>  <Synonyms> (2,292)
Ro 2-3773

>  <Target> (2,292)
AChR

>  <Form> (2,292)
bromide

>  <CAS> (2,292)
3485-62-9

>  <URL> (2,292)
http://selleckchem.com/products/clidinium-bromide.html

$$$$
S5485 Desipramine Hydrochloride.cdx
csChFnd80/01132616052D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.9214    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950    6.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833    6.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303    7.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1891    5.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726    7.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    5.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509    8.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090    7.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5553    5.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519    8.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470    8.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1297    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9029    6.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    1.4006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4218    3.3658    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,293)
3152

>  <Formula> (2,293)
C18H23ClN2

>  <MolWeight> (2,293)
302.84162

>  <Cat> (2,293)
S5485

>  <Name> (2,293)
Desipramine Hydrochloride

>  <Synonyms> (2,293)
Desmethylimipramine, Norimipramine, EX-4355, G-35020, JB-8181, NSC-114901

>  <Target> (2,293)
5-HT Receptor,Serotonin Transporter

>  <Form> (2,293)
hydrochloride

>  <CAS> (2,293)
58-28-6

>  <URL> (2,293)
http://selleckchem.com/products/desipramine-hydrochloride.html

$$$$
S5486 Fluorometholone.cdx
csChFnd80/01132616052D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6512    3.5034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8681    4.2068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2951    5.6068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6512    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    3.5034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6108    6.0499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2951    4.2068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8681    5.6068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4270    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    6.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    1.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3987    4.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6108    3.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  9  1  1  0  0  0  0
  1 23  1  1  0  0  0
  5  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2 19  1  6  0  0  0
  3 10  1  0  0  0  0
  6  3  1  0  0  0  0
  3 24  1  1  0  0  0
  7  3  1  0  0  0  0
 12  4  2  0  0  0  0
 13  4  1  0  0  0  0
  7  5  1  0  0  0  0
  5 29  1  1  0  0  0
  5 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  6  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
  7 28  1  6  0  0  0
 10  8  1  0  0  0  0
  8 25  1  1  0  0  0
 16  9  2  0  0  0  0
 11 13  1  0  0  0  0
 18 12  1  0  0  0  0
 13 26  1  6  0  0  0
 14 15  1  0  0  0  0
 18 16  1  0  0  0  0
 20 17  2  0  0  0  0
 27 17  1  0  0  0  0
 21 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,294)
3153

>  <Formula> (2,294)
C22H29FO4

>  <MolWeight> (2,294)
376.4616632

>  <Cat> (2,294)
S5486

>  <Name> (2,294)
Fluorometholone

>  <Synonyms> (2,294)
Oxylone

>  <Target> (2,294)
Glucocorticoid Receptor

>  <Form> (2,294)
free base

>  <CAS> (2,294)
426-13-1

>  <URL> (2,294)
http://selleckchem.com/products/fluorometholone.html

$$$$
S5527 Salmeterol.cdx
csChFnd80/01132616052D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8581    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2830    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1327    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2614    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
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  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
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 10 13  1  0  0  0  0
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 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Mol_ID> (2,295)
3162

>  <Formula> (2,295)
C25H37NO4

>  <MolWeight> (2,295)
415.56558

>  <Cat> (2,295)
S5527

>  <Name> (2,295)
Salmeterol

>  <Synonyms> (2,295)
Astmerole, GR-33343X, SN408D

>  <Target> (2,295)
Adrenergic Receptor

>  <Form> (2,295)
free base

>  <CAS> (2,295)
89365-50-4

>  <URL> (2,295)
http://selleckchem.com/products/salmeterol.html

$$$$
S5529 Galangin.cdx
csChFnd80/01132616052D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6432    4.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    4.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8547    2.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    2.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    6.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    6.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,296)
3164

>  <Formula> (2,296)
C15H10O5

>  <MolWeight> (2,296)
270.2369

>  <Cat> (2,296)
S5529

>  <Name> (2,296)
Galangin

>  <Synonyms> (2,296)
3,5,7-trihydroxyflavone; Norizalpinin

>  <Target> (2,296)
P450 (e.g. CYP17)

>  <Form> (2,296)
free base

>  <CAS> (2,296)
548-83-4

>  <URL> (2,296)
http://selleckchem.com/products/galangin.html

$$$$
S5538 Tropisetron.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,297)
3166

>  <Formula> (2,297)
C17H20N2O2

>  <MolWeight> (2,297)
284.3529

>  <Cat> (2,297)
S5538

>  <Name> (2,297)
Tropisetron

>  <Synonyms> (2,297)
ICS 205-930

>  <Target> (2,297)
5-HT Receptor,AChR

>  <Form> (2,297)
free base

>  <CAS> (2,297)
89565-68-4

>  <URL> (2,297)
http://selleckchem.com/products/tropisetron.html

$$$$
S5544 D-Ribose.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,298)
3169

>  <Formula> (2,298)
C5H10O5

>  <MolWeight> (2,298)
150.1299

>  <Cat> (2,298)
S5544

>  <Name> (2,298)
D-Ribose

>  <Synonyms> (2,298)
N/A

>  <Target> (2,298)
Others

>  <Form> (2,298)
free base

>  <CAS> (2,298)
50-69-1

>  <URL> (2,298)
http://selleckchem.com/products/d-ribose.html

$$$$
S5551 6-Paradol.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,299)
3171

>  <Formula> (2,299)
C17H26O3

>  <MolWeight> (2,299)
278.38654

>  <Cat> (2,299)
S5551

>  <Name> (2,299)
6-Paradol

>  <Synonyms> (2,299)
N/A

>  <Target> (2,299)
COX

>  <Form> (2,299)
free base

>  <CAS> (2,299)
27113-22-0

>  <URL> (2,299)
http://selleckchem.com/products/6-paradol.html

$$$$
S5552 Amenamevir.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,300)
3172

>  <Formula> (2,300)
C24H26N4O5S

>  <MolWeight> (2,300)
482.55204

>  <Cat> (2,300)
S5552

>  <Name> (2,300)
Amenamevir

>  <Synonyms> (2,300)
ASP2151

>  <Target> (2,300)
DNA/RNA Synthesis

>  <Form> (2,300)
free base

>  <CAS> (2,300)
841301-32-4

>  <URL> (2,300)
http://selleckchem.com/products/amenamevir.html

$$$$
S5554 Lanatoside C.cdx
csChFnd80/01132616052D

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    5.9193    4.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021    3.5108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7746    2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4975    4.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021    2.1011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2804    3.5108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4975    1.3966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9193    1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0637    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 15 19  1  0  0  0  0
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 49 51  1  0  0  0  0
 50 52  1  0  0  0  0
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 60 62  1  0  0  0  0
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 66 69  1  0  0  0  0
M  END
>  <Mol_ID> (2,301)
3174

>  <Formula> (2,301)
C49H76O20

>  <MolWeight> (2,301)
985.11574

>  <Cat> (2,301)
S5554

>  <Name> (2,301)
Lanatoside C

>  <Synonyms> (2,301)
N/A

>  <Target> (2,301)
Akt,Antiviral,Apoptosis related,Autophagy,JAK,mTOR,PI3K,STAT,Wnt/beta-catenin

>  <Form> (2,301)
free base

>  <CAS> (2,301)
17575-22-3

>  <URL> (2,301)
http://selleckchem.com/products/lanatoside-c.html

$$$$
S5556 (-)-Sparteini Sulfas.cdx
csChFnd80/01132616052D

 31 28  0  0  0  0  0  0  0  0999 V2000
    5.3990    3.2363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1886    2.5838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5962    4.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7079    2.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042    1.2520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1719    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    1.9729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8462    2.7659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375    1.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914    0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8476    3.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2277    1.4075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3295    2.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1155    0.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2060    1.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8563    4.4315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7  9  1  0  0  0  0
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  8 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  6  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
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 22 23  1  0  0  0  0
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M  END
>  <Mol_ID> (2,302)
3176

>  <Formula> (2,302)
C15H38N2O9S

>  <MolWeight> (2,302)
422.53522

>  <Cat> (2,302)
S5556

>  <Name> (2,302)
(-)-Sparteine Sulfate

>  <Synonyms> (2,302)
N/A

>  <Target> (2,302)
Sodium Channel

>  <Form> (2,302)
sulfate pentahydrate

>  <CAS> (2,302)
6160-12-9

>  <URL> (2,302)
http://selleckchem.com/products/sparteini-sulfas.html

$$$$
S5566 Dapagliflozin propanediol monohydrate.cdx
csChFnd80/01132616052D

 34 34  0  0  0  0  0  0  0  0999 V2000
    2.4269    4.8810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4293    3.4859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6281    2.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8468    3.4845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2168    2.7859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6913    4.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6915    7.6873    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9034    5.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1150    4.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3274    5.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3274    6.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1153    7.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9036    6.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5398    7.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7522    6.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9647    7.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9078    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5451    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
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  5 11  1  1  0  0  0
 22 25  1  0  0  0  0
  2  3  1  0  0  0  0
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 11 12  2  0  0  0  0
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  3  4  1  0  0  0  0
 12 13  1  0  0  0  0
  4  5  1  0  0  0  0
 13 14  2  0  0  0  0
  5  6  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  3  7  1  1  0  0  0
 13 17  1  0  0  0  0
  1  2  1  0  0  0  0
 14 18  1  0  0  0  0
  1  8  1  1  0  0  0
  8 28  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
  2  9  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  6  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,303)
3180

>  <Formula> (2,303)
C24H35ClO9

>  <MolWeight> (2,303)
502.9823

>  <Cat> (2,303)
S5566

>  <Name> (2,303)
Dapagliflozin propanediol monohydrate

>  <Synonyms> (2,303)
N/A

>  <Target> (2,303)
SGLT

>  <Form> (2,303)
monohydrate

>  <CAS> (2,303)
960404-48-2

>  <URL> (2,303)
http://selleckchem.com/products/dapagliflozin-propanediol-monohydrate.html

$$$$
S5573 Tilmicosin phosphate.cdx
csChFnd80/01132616052D

 67 69  0  0  0  0  0  0  0  0999 V2000
    8.2441    5.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    4.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    5.5652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3423    6.6439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1201    3.1896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5506    3.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7729    6.6440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4450   10.0273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4450    8.6394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6793    7.9429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9087    8.6394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9087   10.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6650   12.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    7.9526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6700    5.6290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.7741    2.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9525    2.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6556    3.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8758    4.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0958    3.4775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0873    2.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3075    1.3990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5414    2.0793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5450    3.4665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   18.3060    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5310    6.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2202    6.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1227    5.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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 40 41  1  0  0  0  0
  7 20  1  1  0  0  0
 40 42  1  6  0  0  0
  5  6  1  0  0  0  0
 38 43  1  6  0  0  0
  6 22  1  0  0  0  0
  5 44  1  6  0  0  0
  8 13  1  0  0  0  0
  6 45  2  0  0  0  0
  9 10  1  0  0  0  0
 28 46  1  1  0  0  0
 21 24  1  0  0  0  0
 46 47  1  0  0  0  0
 22 23  2  0  0  0  0
 48 47  1  1  0  0  0
 48 49  1  0  0  0  0
 23 26  1  0  0  0  0
 25 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 48 53  1  0  0  0  0
 49 50  1  0  0  0  0
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 51 52  1  0  0  0  0
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 21  7  1  0  0  0  0
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 13 14  1  1  0  0  0
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 55 58  1  0  0  0  0
 27 28  1  0  0  0  0
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 15 60  1  0  0  0  0
 29 30  1  0  0  0  0
 33 61  1  0  0  0  0
  9 15  1  1  0  0  0
 56 62  1  0  0  0  0
 26 31  1  0  0  0  0
 21  1  1  1  0  0  0
  8  9  1  0  0  0  0
 25 32  2  0  0  0  0
  8 16  1  6  0  0  0
 29 33  1  6  0  0  0
  3 34  1  6  0  0  0
 10 17  1  6  0  0  0
 34 35  1  0  0  0  0
  2  3  1  0  0  0  0
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 11 18  1  6  0  0  0
  3  4  1  0  0  0  0
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 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 63 66  2  0  0  0  0
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M  END
>  <Mol_ID> (2,304)
3183

>  <Formula> (2,304)
C46H83N2O17P

>  <MolWeight> (2,304)
967.128181

>  <Cat> (2,304)
S5573

>  <Name> (2,304)
Tilmicosin phosphate

>  <Synonyms> (2,304)
N/A

>  <Target> (2,304)
Antibiotics

>  <Form> (2,304)
phosphate

>  <CAS> (2,304)
137330-13-3

>  <URL> (2,304)
http://selleckchem.com/products/tilmicosin-phosphate.html

$$$$
S5579 Chelidonic acid.cdx
csChFnd80/01132616052D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,305)
3187

>  <Formula> (2,305)
C7H4O6

>  <MolWeight> (2,305)
184.10306

>  <Cat> (2,305)
S5579

>  <Name> (2,305)
Chelidonic acid

>  <Synonyms> (2,305)
Jerva acid, Jervaic acid, ¦Ã-Pyrone-2,6-dicarboxylic acid

>  <Target> (2,305)
Caspase,Decarboxylase,Immunology & Inflammation related,Interleukins,NF-¦ÊB

>  <Form> (2,305)
free base

>  <CAS> (2,305)
99-32-1

>  <URL> (2,305)
http://selleckchem.com/products/chelidonic-acid.html

$$$$
S5582 Cytarabine hydrochloride.cdx
csChFnd80/01132616052D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.6898    3.6556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898    5.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    5.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023    5.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    5.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3232    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024    2.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    2.9580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3350    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3718    0.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656    1.2746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3979    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2025    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9  1  1  1  0  0  0
M  END
>  <Mol_ID> (2,306)
3189

>  <Formula> (2,306)
C9H14ClN3O5

>  <MolWeight> (2,306)
279.67756

>  <Cat> (2,306)
S5582

>  <Name> (2,306)
Cytarabine hydrochloride

>  <Synonyms> (2,306)
N/A

>  <Target> (2,306)
DNA/RNA Synthesis

>  <Form> (2,306)
hydrochloride

>  <CAS> (2,306)
69-74-9

>  <URL> (2,306)
http://selleckchem.com/products/cytarabine-hydrochloride.html

$$$$
S5586 3-Hydroxycinnamic acid.cdx
csChFnd80/01132616052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4074    3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    4.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    2.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0268    4.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2113    3.5022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0268    5.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,307)
3192

>  <Formula> (2,307)
C9H8O3

>  <MolWeight> (2,307)
164.15802

>  <Cat> (2,307)
S5586

>  <Name> (2,307)
3-Hydroxycinnamic acid

>  <Synonyms> (2,307)
meta-Coumaric acid, m-Coumaric acid, m-Coumarate

>  <Target> (2,307)
Others

>  <Form> (2,307)
free base

>  <CAS> (2,307)
14755-02-3

>  <URL> (2,307)
http://selleckchem.com/products/3-hydroxycinnamic-acid.html

$$$$

csChFnd80/01132616052D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
 18  1  1  0  0  0  0
  2  7  2  0  0  0  0
 21  2  1  0  0  0  0
  2  4  1  0  0  0  0
 13  3  1  0  0  0  0
 22  3  1  0  0  0  0
  4 12  2  0  0  0  0
 23  4  1  0  0  0  0
  5  9  1  0  0  0  0
  8  5  1  0  0  0  0
 14  6  2  0  0  0  0
  7 15  1  0  0  0  0
 10  8  2  0  0  0  0
 19  8  1  0  0  0  0
  9 20  1  0  0  0  0
 11  9  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 17 14  1  0  0  0  0
 24 14  1  0  0  0  0
 15 25  1  0  0  0  0
 16 15  2  0  0  0  0
 26 18  1  0  0  0  0
 25 19  1  0  0  0  0
 20 24  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,308)
3201

>  <Formula> (2,308)
C21H24O6

>  <MolWeight> (2,308)
372.41166

>  <Cat> (2,308)
S3917

>  <Name> (2,308)
Tetrahydrocurcumin

>  <Synonyms> (2,308)
Tetrahydrodiferuloylmethane, Tetrahydro Curcumin

>  <Target> (2,308)
P450 (e.g. CYP17)

>  <Form> (2,308)
free base

>  <CAS> (2,308)
36062-04-1

>  <URL> (2,308)
https://www.selleckchem.com/products/tetrahydrocurcumin.html

$$$$
S3934 Acetyl Resveratrol.cdx
csChFnd80/01132616052D

 26 27  0  0  0  0  0  0  0  0999 V2000
    9.6999    5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7209    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8708    6.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    6.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8386    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1411    5.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749    5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1344    4.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8386    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3536    6.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    6.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0457    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5685    5.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    7.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    5.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2555    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0457    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7798    6.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5685    4.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2115    7.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    6.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (2,309)
3202

>  <Formula> (2,309)
C20H18O6

>  <MolWeight> (2,309)
354.35332

>  <Cat> (2,309)
S3934

>  <Name> (2,309)
Acetyl Resveratrol

>  <Synonyms> (2,309)
N/A

>  <Target> (2,309)
Others

>  <Form> (2,309)
free base

>  <CAS> (2,309)
42206-94-0

>  <URL> (2,309)
https://www.selleckchem.com/products/acetyl-resveratrol.html

$$$$
S3935 Nonivamide.cdx
csChFnd80/01132616052D

 21 21  0  0  0  0  0  0  0  0999 V2000
   13.3363    2.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5432    1.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3363    3.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1100    1.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7777    2.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5477    4.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9200    2.1129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7777    3.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9846    1.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    1.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9861    4.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1943    2.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4895    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,310)
3203

>  <Formula> (2,310)
C17H27NO3

>  <MolWeight> (2,310)
293.40118

>  <Cat> (2,310)
S3935

>  <Name> (2,310)
Nonivamide

>  <Synonyms> (2,310)
pelargonic acid vanillylamide, Pseudocapsaicin, Vanillyl-N-nonylamide

>  <Target> (2,310)
TRP Channel

>  <Form> (2,310)
free base

>  <CAS> (2,310)
2444-46-4

>  <URL> (2,310)
https://www.selleckchem.com/products/nonivamide.html

$$$$
S3937 Pterostilbene.cdx
csChFnd80/01132616052D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.0557    4.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    4.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742    4.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742    6.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6819    7.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826    6.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826    4.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6870    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    4.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1104    7.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061    4.8889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    0.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  1  9  1  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  6 15  1  0  0  0  0
 16 17  1  0  0  0  0
 13 16  1  0  0  0  0
 18 19  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,311)
3205

>  <Formula> (2,311)
C16H16O3

>  <MolWeight> (2,311)
256.29644

>  <Cat> (2,311)
S3937

>  <Name> (2,311)
Pterostilbene

>  <Synonyms> (2,311)
N/A

>  <Target> (2,311)
Others

>  <Form> (2,311)
free base

>  <CAS> (2,311)
537-42-8

>  <URL> (2,311)
https://www.selleckchem.com/products/pterostilbene.html

$$$$
S3966 Nifuratel.cdx
csChFnd80/01132616052D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.2599    1.1517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1874    0.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9737    2.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8675    1.0063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4731    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3378    2.0692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4136    3.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446    2.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523    1.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8997    0.7010    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188    3.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    0.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1079    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    2.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798    1.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
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 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
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 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,312)
3206

>  <Formula> (2,312)
C10H11N3O5S

>  <MolWeight> (2,312)
285.27644

>  <Cat> (2,312)
S3966

>  <Name> (2,312)
Nifuratel

>  <Synonyms> (2,312)
N/A

>  <Target> (2,312)
Fungal

>  <Form> (2,312)
free base

>  <CAS> (2,312)
4936-47-4

>  <URL> (2,312)
https://www.selleckchem.com/products/nifuratel.html

$$$$
S4984 2,2'-Cyclouridine.cdx
csChFnd80/01132616052D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.2023    2.9652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0515    1.5927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5446    3.2649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038    3.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195    1.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787    1.2849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2507    2.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389    4.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726    2.4802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1228    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607    2.0780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489    4.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792    2.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3500    3.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    3.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  6  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  1  0  0  0
 11 14  1  0  0  0  0
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 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (2,313)
3208

>  <Formula> (2,313)
C9H10N2O5

>  <MolWeight> (2,313)
226.1861

>  <Cat> (2,313)
S4984

>  <Name> (2,313)
2,2'-Cyclouridine

>  <Synonyms> (2,313)
N/A

>  <Target> (2,313)
Others

>  <Form> (2,313)
free base

>  <CAS> (2,313)
3736-77-4

>  <URL> (2,313)
http://selleckchem.com/products/2-2-cyclouridine.html

$$$$
S4998 2-Aminobenzenesulfonamide.cdx
csChFnd80/01132616052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4306    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    2.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    2.8006    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    0.0123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413    4.0162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413    1.5913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555    3.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    0.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
>  <Mol_ID> (2,314)
3209

>  <Formula> (2,314)
C6H8N2O2S

>  <MolWeight> (2,314)
172.20492

>  <Cat> (2,314)
S4998

>  <Name> (2,314)
2-Aminobenzenesulfonamide

>  <Synonyms> (2,314)
Orthanilamide, O-Aminobenzenesulfonamide, O-Sulfanilamide, Benzenesulfonamide

>  <Target> (2,314)
Carbonic Anhydrase

>  <Form> (2,314)
Sulfonamides

>  <CAS> (2,314)
3306-62-5

>  <URL> (2,314)
https://www.selleckchem.com/products/2-aminobenzenesulfonamide.html

$$$$
S5205 Nilotinib  hydrochloride.cdx
csChFnd80/01132616052D

 40 43  0  0  0  0  0  0  0  0999 V2000
   12.1246    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    2.0998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    2.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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3211

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Nilotinib hydrochloride

>  <Synonyms> (2,315)
AMN-107 HCl

>  <Target> (2,315)
Bcr-Abl

>  <Form> (2,315)
hydrochloride

>  <CAS> (2,315)
923288-95-3

>  <URL> (2,315)
http://selleckchem.com/products/nilotinib-hydrochloride.html

$$$$
S5240 lenvatinib Mesylate.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,316)
3213

>  <Formula> (2,316)
C22H23ClN4O7S

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522.95862

>  <Cat> (2,316)
S5240

>  <Name> (2,316)
Lenvatinib (E7080) Mesylate

>  <Synonyms> (2,316)
E7080 mesylate

>  <Target> (2,316)
c-Kit,c-RET,FGFR,PDGFR,VEGFR

>  <Form> (2,316)
Mesylate

>  <CAS> (2,316)
857890-39-2

>  <URL> (2,316)
http://selleckchem.com/products/lenvatinib-mesylate.html

$$$$
S5247 Selamectin.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,317)
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>  <Formula> (2,317)
C43H63NO11

>  <MolWeight> (2,317)
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>  <Cat> (2,317)
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>  <Name> (2,317)
Selamectin

>  <Synonyms> (2,317)
UK-124114

>  <Target> (2,317)
Parasite

>  <Form> (2,317)
free base

>  <CAS> (2,317)
220119-17-5

>  <URL> (2,317)
https://www.selleckchem.com/products/selamectin.html

$$$$
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csChFnd80/01132616052D

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    2.4216    5.5909    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3902    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2006    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  4  2  1  0  0  0  0
  9  2  1  0  0  0  0
  6  3  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,318)
3215

>  <Formula> (2,318)
C6HBr4N3

>  <MolWeight> (2,318)
434.70824

>  <Cat> (2,318)
S5265

>  <Name> (2,318)
TBB

>  <Synonyms> (2,318)
4,5,6,7-tetrabromobenzotriazole

>  <Target> (2,318)
Casein Kinase

>  <Form> (2,318)
Benzotriazoles

>  <CAS> (2,318)
17374-26-4

>  <URL> (2,318)
http://selleckchem.com/products/tbb.html

$$$$
S5358 Regadenoson.cdx
csChFnd80/01132616052D

 28 31  0  0  0  0  0  0  0  0999 V2000
    9.0566    4.9287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7160    5.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4714    3.5916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4912    4.6762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2661    5.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7160    6.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2661    6.8078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0753    7.1886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537    4.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6529    2.4746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8887    6.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8026    3.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497    2.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5147    7.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8284    5.2503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258    3.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4628    1.3196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8026    1.7030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9715    1.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798    4.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866    0.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5147    8.8921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2530    2.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9952    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9193    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2089    1.4036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  6  0  0  0
 11  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  2  2  0  0  0  0
 10  3  1  0  0  0  0
 12  3  1  0  0  0  0
  5  4  2  0  0  0  0
  7  5  1  0  0  0  0
  9  5  1  0  0  0  0
 14  6  1  0  0  0  0
  8  6  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  2  0  0  0  0
 15  9  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 10 23  1  1  0  0  0
 18 12  1  0  0  0  0
 13 16  2  0  0  0  0
 19 13  1  0  0  0  0
 20 13  1  0  0  0  0
 22 14  1  0  0  0  0
 20 15  2  0  0  0  0
 17 25  1  1  0  0  0
 18 17  1  0  0  0  0
 18 26  1  6  0  0  0
 21 19  2  0  0  0  0
 24 19  1  0  0  0  0
 28 24  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,319)
3221

>  <Formula> (2,319)
C15H18N8O5

>  <MolWeight> (2,319)
390.35402

>  <Cat> (2,319)
S5358

>  <Name> (2,319)
Regadenoson

>  <Synonyms> (2,319)
CVT-3146, Lexiscan

>  <Target> (2,319)
Adenosine Receptor

>  <Form> (2,319)
free base

>  <CAS> (2,319)
313348-27-5

>  <URL> (2,319)
http://selleckchem.com/products/regadenoson.html

$$$$
S5369 Ethoxyquin.cdx
csChFnd80/01132616052D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9659    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,320)
3224

>  <Formula> (2,320)
C14H19NO

>  <MolWeight> (2,320)
217.30676

>  <Cat> (2,320)
S5369

>  <Name> (2,320)
Ethoxyquin

>  <Synonyms> (2,320)
Santoquin, Santoflex, Quinol

>  <Target> (2,320)
HSP (HSP90)

>  <Form> (2,320)
free base

>  <CAS> (2,320)
91-53-2

>  <URL> (2,320)
http://selleckchem.com/products/ethoxyquin.html

$$$$
S5373 Pseudolaric Acid B.cdx
csChFnd80/01132616052D

 32 34  0  0  0  0  0  0  0  0999 V2000
    7.1943    7.1047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1943    8.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3730    6.4101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2523    6.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1943    5.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3730    9.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4519    8.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8680    9.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6045    7.0731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8047    7.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102    6.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9944    4.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6045    8.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3730   10.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523    9.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4625    6.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0939    6.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890    7.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9944    3.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3155    7.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    8.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3096    1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0204    2.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  3 32  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
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  9 17  1  1  0  0  0
  9 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  2  0  0  0  0
 15 18  2  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (2,321)
3225

>  <Formula> (2,321)
C23H28O8

>  <MolWeight> (2,321)
432.46362

>  <Cat> (2,321)
S5373

>  <Name> (2,321)
Pseudolaric Acid B

>  <Synonyms> (2,321)
N/A

>  <Target> (2,321)
Fungal

>  <Form> (2,321)
Diterpenoids

>  <CAS> (2,321)
82508-31-4

>  <URL> (2,321)
https://www.selleckchem.com/products/pseudolaric-acid-b.html

$$$$
S5466 Saikosaponin A.cdx
csChFnd80/01132616052D

 60 67  0  0  0  0  0  0  0  0999 V2000
   10.9171    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6688    2.7833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4484    2.0764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2327    2.7759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2269    4.1853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4470    4.8922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6735    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4334    6.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075    2.0689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7059    1.5329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8819    2.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5282    4.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3132    4.8828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0977    4.1769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1053    2.7703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3283    2.0697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9768    2.7759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1369    2.1061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.3043    4.1227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2949    2.7768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   15.6498    6.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4731    6.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8102    6.1162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   17.9371    4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1335    6.0772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3072    6.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3380    8.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1844    8.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0004    8.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7562    2.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7591    7.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5031    4.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3237    4.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2911    5.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1377    0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2987    1.3830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4596    3.3936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33 54  1  6  0  0  0
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  3  8  1  6  0  0  0
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M  END
>  <Mol_ID> (2,322)
3233

>  <Formula> (2,322)
C42H68O13

>  <MolWeight> (2,322)
780.98152

>  <Cat> (2,322)
S5466

>  <Name> (2,322)
Saikosaponin A

>  <Synonyms> (2,322)
N/A

>  <Target> (2,322)
Immunology & Inflammation related

>  <Form> (2,322)
free base

>  <CAS> (2,322)
20736-09-8

>  <URL> (2,322)
https://www.selleckchem.com/products/saikosaponin-a.html

$$$$
S5493 Atropine sulfate.cdx
csChFnd80/01132616052D

 51 54  0  0  0  0  0  0  0  0999 V2000
    3.7628   11.0754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,323)
3235

>  <Formula> (2,323)
C34H48N2O10S

>  <MolWeight> (2,323)
676.81732

>  <Cat> (2,323)
S5493

>  <Name> (2,323)
Atropine sulfate

>  <Synonyms> (2,323)
Sulfatropinol, Atropette, Tropintran

>  <Target> (2,323)
AChR

>  <Form> (2,323)
sulfate

>  <CAS> (2,323)
55-48-1

>  <URL> (2,323)
https://www.selleckchem.com/products/atropine-sulfate.html

$$$$
S5394 Tizoxanide.cdx
csChFnd80/01132616052D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3410    2.2305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,324)
3236

>  <Formula> (2,324)
C10H7N3O4S

>  <MolWeight> (2,324)
265.24528

>  <Cat> (2,324)
S5394

>  <Name> (2,324)
Tizoxanide

>  <Synonyms> (2,324)
Desacetyl-nitazoxanide

>  <Target> (2,324)
HCV Protease

>  <Form> (2,324)
free base

>  <CAS> (2,324)
173903-47-4

>  <URL> (2,324)
http://selleckchem.com/products/tizoxanide.html

$$$$
S5651 Dexrazoxane.cdx
csChFnd80/01132616052D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4220    2.8015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,325)
3239

>  <Formula> (2,325)
C11H16N4O4

>  <MolWeight> (2,325)
268.26914

>  <Cat> (2,325)
S5651

>  <Name> (2,325)
Dexrazoxane

>  <Synonyms> (2,325)
ICRF-187

>  <Target> (2,325)
Others

>  <Form> (2,325)
free base

>  <CAS> (2,325)
24584-09-6

>  <URL> (2,325)
http://selleckchem.com/products/dexrazoxane.html

$$$$
S5494 Salbutamol.cdx
csChFnd80/01132616052D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.8477    2.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    2.7970    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8439    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    4.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,326)
3240

>  <Formula> (2,326)
C13H21NO3

>  <MolWeight> (2,326)
239.31074

>  <Cat> (2,326)
S5494

>  <Name> (2,326)
Salbutamol

>  <Synonyms> (2,326)
Albuterol

>  <Target> (2,326)
Adrenergic Receptor

>  <Form> (2,326)
free base

>  <CAS> (2,326)
18559-94-9

>  <URL> (2,326)
https://www.selleckchem.com/products/salbutamol.html

$$$$
S5537 Tizanidine.cdx
csChFnd80/01132616052D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.5609    2.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    2.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5609    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814    2.5613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    4.2284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    0.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922    1.4030    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601    4.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    0.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    2.8356    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    6.3418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976    4.4119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
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 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,327)
3243

>  <Formula> (2,327)
C9H8ClN5S

>  <MolWeight> (2,327)
253.71132

>  <Cat> (2,327)
S5537

>  <Name> (2,327)
Tizanidine

>  <Synonyms> (2,327)
N/A

>  <Target> (2,327)
Adrenergic Receptor

>  <Form> (2,327)
¦Á2-adrenergic agonists

>  <CAS> (2,327)
51322-75-9

>  <URL> (2,327)
http://selleckchem.com/products/tizanidine.html

$$$$
S5542 7-Nitroindazole.cdx
csChFnd80/01132616052D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5792    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,328)
3245

>  <Formula> (2,328)
C7H5N3O2

>  <MolWeight> (2,328)
163.1335

>  <Cat> (2,328)
S5542

>  <Name> (2,328)
7-Nitroindazole

>  <Synonyms> (2,328)
N/A

>  <Target> (2,328)
NOS

>  <Form> (2,328)
free base

>  <CAS> (2,328)
2942-42-9

>  <URL> (2,328)
https://www.selleckchem.com/products/7-nitroindazole.html

$$$$
S5623 Bedaquiline.cdx
csChFnd80/01132616052D

 37 41  0  0  0  0  0  0  0  0999 V2000
    1.2110    4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    2.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    5.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    3.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    2.8393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    3.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    4.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2790    5.6407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7686    4.5973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4377    7.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7120    8.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8345    9.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6860   10.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4124    9.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2943    8.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0538    5.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6979    7.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6885    8.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0394    7.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4197    5.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4005    6.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7502    6.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1101    4.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1236    3.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7821    4.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9010    3.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8127    3.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5300    2.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5745    1.3693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9017    1.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6493    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.2793    2.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2793    1.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1 35  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  5  4  2  0  0  0  0
 10  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 19  1  0  0  0  0
 12 29  1  1  0  0  0
 12 30  1  0  0  0  0
 18 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 23 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 28 23  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,329)
3251

>  <Formula> (2,329)
C32H31BrN2O2

>  <MolWeight> (2,329)
555.50474

>  <Cat> (2,329)
S5623

>  <Name> (2,329)
Bedaquiline

>  <Synonyms> (2,329)
TMC-207, R207910

>  <Target> (2,329)
ATPase

>  <Form> (2,329)
free base

>  <CAS> (2,329)
843663-66-1

>  <URL> (2,329)
https://www.selleckchem.com/products/bedaquiline.html

$$$$
S5353 Cefpiramide sodium.cdx
csChFnd80/01132616052D

 44 47  0  0  0  0  0  0  0  0999 V2000
   12.2990    2.9162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2990    4.3627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5059    2.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8755    2.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8755    4.3627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5059    5.0975    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7511    2.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5059    0.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    5.0975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7511    4.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9580    2.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7046    0.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3144    0.1393    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3849    4.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1026    2.9162    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2323    5.0744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3849    2.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3464    2.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2323    6.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    4.3473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4856    0.8689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4971    2.7754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4314    7.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0643    7.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7882    5.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8906    0.5790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5467    1.8157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4314    8.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0643    8.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582    4.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7882    6.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2557    9.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    5.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582    2.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2557   10.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    4.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    6.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1911    2.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0074    0.1693    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.9209    5.7107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
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  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
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 15 17  1  0  0  0  0
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 36 40  2  0  0  0  0
 38 41  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  2 44  1  6  0  0  0
M  END
>  <Mol_ID> (2,330)
3253

>  <Formula> (2,330)
C25H23N8NaO7S2

>  <MolWeight> (2,330)
634.61929

>  <Cat> (2,330)
S5353

>  <Name> (2,330)
Cefpiramide sodium

>  <Synonyms> (2,330)
SM-1652, wy-44635

>  <Target> (2,330)
Antibiotics,Bacterial

>  <Form> (2,330)
Cephalosporin 

>  <CAS> (2,330)
74849-93-7

>  <URL> (2,330)
http://selleckchem.com/products/cefpiramide-sodium.html

$$$$
S5550 Ethyl gallate.cdx
csChFnd80/01132616052D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6481    3.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    4.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    4.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729    3.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    5.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3038    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077    1.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,331)
3257

>  <Formula> (2,331)
C9H10O5

>  <MolWeight> (2,331)
198.1727

>  <Cat> (2,331)
S5550

>  <Name> (2,331)
Ethyl gallate

>  <Synonyms> (2,331)
Phyllemblin, gallic acid ethyl ester

>  <Target> (2,331)
Bcl-2,Caspase

>  <Form> (2,331)
Ester

>  <CAS> (2,331)
831-61-8

>  <URL> (2,331)
https://www.selleckchem.com/products/ethyl-gallate.html

$$$$
Edoxaban.cdx
csChFnd80/01132616052D

 49 51  0  0  0  0  0  0  0  0999 V2000
    9.9647    2.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3647    2.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    1.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4647    1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    3.6323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1699    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5689    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2566    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5475    2.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1628    2.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6566    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0696    6.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3576    7.2715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9656    7.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2659    6.0633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9647    4.8448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3741    4.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2647    3.6323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8659    6.0633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0576    8.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4552    8.4840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3564    9.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1546    7.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1558    9.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1659    7.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660    7.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8659    8.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9353    6.1671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567    8.4244    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221    8.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009    6.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3942    5.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    8.0472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    8.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2647    1.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    3.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5194    6.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5194    5.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7319    4.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9443    5.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9443    6.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7319    7.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7319    8.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7319    2.9736    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.7319    1.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3367    2.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1270    2.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  0  0  0  0
  1  2  1  0  0  0  0
  1 37  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4 10  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 20  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 19  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  6  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 29 26  1  0  0  0  0
 28 31  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 39  1  0  0  0  0
 44 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
M  END
>  <Mol_ID> (2,332)
3260

>  <Formula> (2,332)
C31H40ClN7O8S2

>  <MolWeight> (2,332)
738.2744

>  <Cat> (2,332)
S7280

>  <Name> (2,332)
Edoxaban tosylate Monohydrate

>  <Synonyms> (2,332)
DU-176b

>  <Target> (2,332)
Factor Xa

>  <Form> (2,332)
Tosylate hydrate

>  <CAS> (2,332)
1229194-11-9

>  <URL> (2,332)
http://selleckchem.com/products/edoxaban.html

$$$$

csChFnd80/01132616052D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6378    4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    3.4902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    5.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572    3.7399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    4.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    2.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    6.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725    6.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7861    4.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    5.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    3.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525    1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    7.6925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8853    2.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,333)
3264

>  <Formula> (2,333)
C10H14N4O2

>  <MolWeight> (2,333)
222.24376

>  <Cat> (2,333)
S5836

>  <Name> (2,333)
IBMX

>  <Synonyms> (2,333)
Isobutylmethylxanthine, 1-Methyl-3-Isobutylxanthine

>  <Target> (2,333)
PDE

>  <Form> (2,333)
Free Base

>  <CAS> (2,333)
28822-58-4

>  <URL> (2,333)
http://www.selleckchem.com/products/ibmx.html

$$$$

csChFnd80/01132616052D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4285    2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    3.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    0.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105    2.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    0.0528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    4.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802    1.4310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2637    2.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4426    1.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2637    3.5504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (2,334)
3267

>  <Formula> (2,334)
C10H12N2O3

>  <MolWeight> (2,334)
208.21388

>  <Cat> (2,334)
S5839

>  <Name> (2,334)
L-Kynurenine

>  <Synonyms> (2,334)
(S)-Kynurenine

>  <Target> (2,334)
AhR

>  <Form> (2,334)
Free Base

>  <CAS> (2,334)
2922-83-0

>  <URL> (2,334)
http://www.selleckchem.com/products/l-kynurenine.html

$$$$

csChFnd80/01132616052D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.6845    1.6176    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    0.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    0.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    2.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    2.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3690    0.3623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,335)
3268

>  <Formula> (2,335)
C4H11Cl2N2O2P

>  <MolWeight> (2,335)
221.022101

>  <Cat> (2,335)
S5840

>  <Name> (2,335)
Palifosfamide

>  <Synonyms> (2,335)
ZIO-201, Isophosphamide mustard

>  <Target> (2,335)
DNA alkylator

>  <Form> (2,335)
Free Base

>  <CAS> (2,335)
31645-39-3

>  <URL> (2,335)
http://www.selleckchem.com/products/palifosfamide.html

$$$$

csChFnd80/01132616052D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4394    2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448    2.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    2.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    0.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    2.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174    2.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    2.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2918    2.0685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5042    2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7167    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5042    4.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9291    2.7684    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,336)
3269

>  <Formula> (2,336)
C11H14ClNO3

>  <MolWeight> (2,336)
243.68676

>  <Cat> (2,336)
S5841

>  <Name> (2,336)
DKM 2-93

>  <Synonyms> (2,336)
N/A

>  <Target> (2,336)
E1 Activating

>  <Form> (2,336)
Free Base

>  <CAS> (2,336)
65836-72-8

>  <URL> (2,336)
http://www.selleckchem.com/products/dkm2-93.html

$$$$

csChFnd80/01132616052D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
M  END
>  <Mol_ID> (2,337)
3272

>  <Formula> (2,337)
C15H12O

>  <MolWeight> (2,337)
208.25518

>  <Cat> (2,337)
S5845

>  <Name> (2,337)
Chalcone

>  <Synonyms> (2,337)
benzylideneacetophenone, phenyl styryl ketone, benzalacetophenone, ¦Â-phenylacrylophenone

>  <Target> (2,337)
Fungal

>  <Form> (2,337)
Free Base

>  <CAS> (2,337)
94-41-7

>  <URL> (2,337)
http://www.selleckchem.com/products/chalcone.html

$$$$

csChFnd80/01132616052D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,338)
3274

>  <Formula> (2,338)
C16H14O2

>  <MolWeight> (2,338)
238.28116

>  <Cat> (2,338)
S5851

>  <Name> (2,338)
4'-Methoxychalcone

>  <Synonyms> (2,338)
N/A

>  <Target> (2,338)
PPAR,TNF-alpha

>  <Form> (2,338)
Free Base

>  <CAS> (2,338)
959-23-9

>  <URL> (2,338)
http://www.selleckchem.com/products/4-methoxychalcone.html

$$$$

csChFnd80/01132616052D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.9232    2.9276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441    2.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    4.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356    2.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082    3.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.9899    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4082    4.6123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    5.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478    2.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6276    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5603    2.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7727    2.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852    2.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7727    4.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1976    2.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4100    2.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1976    0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4100    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,339)
3279

>  <Formula> (2,339)
C13H13N3O4

>  <MolWeight> (2,339)
275.26002

>  <Cat> (2,339)
S5863

>  <Name> (2,339)
Metronidazole Benzoate

>  <Synonyms> (2,339)
Benzoyl metronidazole

>  <Target> (2,339)
Bacterial

>  <Form> (2,339)
Benzoate

>  <CAS> (2,339)
13182-89-3

>  <URL> (2,339)
http://www.selleckchem.com/products/metronidazole-benzoate.html

$$$$

csChFnd80/01132616052D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1245    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  8 10  2  0  0  0  0
  3 11  1  0  0  0  0
 14  9  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,340)
3281

>  <Formula> (2,340)
C18H17NO5

>  <MolWeight> (2,340)
327.33128

>  <Cat> (2,340)
S5871

>  <Name> (2,340)
Trans-Tranilast

>  <Synonyms> (2,340)
N/A

>  <Target> (2,340)
Immunology & Inflammation related

>  <Form> (2,340)
Free Base

>  <CAS> (2,340)
70806-55-2

>  <URL> (2,340)
https://www.selleckchem.com/products/trans-tranilast.html

$$$$

csChFnd80/01132616052D

 31 34  0  0  0  0  0  0  0  0999 V2000
   10.9348    2.8215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7246    2.1177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9348    4.2167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2621    2.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5085    2.8215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7246    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2621    4.6491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7246    4.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0708    3.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2985    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5085    4.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5085    0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6945    5.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0736    6.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8721    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5085    1.4199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9211    5.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 28  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 29  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 30  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
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 15 18  2  0  0  0  0
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 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
  3 31  1  1  0  0  0
M  END
>  <Mol_ID> (2,341)
3282

>  <Formula> (2,341)
C24H32O4

>  <MolWeight> (2,341)
384.50848

>  <Cat> (2,341)
S5872

>  <Name> (2,341)
Estradiol dipropionate

>  <Synonyms> (2,341)
17-Beta-Estradiol-3,17-Dipropionate

>  <Target> (2,341)
Estrogen/progestogen Receptor

>  <Form> (2,341)
Free Base

>  <CAS> (2,341)
113-38-2

>  <URL> (2,341)
https://www.selleckchem.com/products/estradiol-dipropionate.html

$$$$

csChFnd80/01132616052D

 30 29  0  0  0  0  0  0  0  0999 V2000
    2.5810    4.8724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9242    6.1288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8069    5.5801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6090    5.8444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3998    6.4629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0329    7.5389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540    4.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8061    6.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2721    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9141    2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1159    2.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,342)
3283

>  <Formula> (2,342)
C17H28BrNO7

>  <MolWeight> (2,342)
438.31072

>  <Cat> (2,342)
S5873

>  <Name> (2,342)
Scopolamine HBr trihydrate

>  <Synonyms> (2,342)
N/A

>  <Target> (2,342)
AChR

>  <Form> (2,342)
HBr trihydrate

>  <CAS> (2,342)
6533-68-2

>  <URL> (2,342)
https://www.selleckchem.com/products/scopolamine-hbr-trihydrate.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,343)
3286

>  <Formula> (2,343)
C48H52F2O11S2

>  <MolWeight> (2,343)
907.0466864

>  <Cat> (2,343)
S5901

>  <Name> (2,343)
Canagliflozin hemihydrate

>  <Synonyms> (2,343)
N/A

>  <Target> (2,343)
SGLT

>  <Form> (2,343)
hemihydrate

>  <CAS> (2,343)
928672-86-0

>  <URL> (2,343)
http://www.selleckchem.com/products/canagliflozin-hemihydrate.html

$$$$

csChFnd80/01132616052D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,344)
3287

>  <Formula> (2,344)
C16H15N3O3

>  <MolWeight> (2,344)
297.3086

>  <Cat> (2,344)
S5903

>  <Name> (2,344)
JANEX-1

>  <Synonyms> (2,344)
WHI-P131

>  <Target> (2,344)
JAK

>  <Form> (2,344)
Free Base

>  <CAS> (2,344)
202475-60-3

>  <URL> (2,344)
http://www.selleckchem.com/products/janex-1.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,345)
3289

>  <Formula> (2,345)
C8H16N2O4

>  <MolWeight> (2,345)
204.22364

>  <Cat> (2,345)
S5905

>  <Name> (2,345)
Suberohydroxamic acid

>  <Synonyms> (2,345)
suberic bishydroxamic acid

>  <Target> (2,345)
HDAC

>  <Form> (2,345)
Free Base

>  <CAS> (2,345)
38937-66-5

>  <URL> (2,345)
http://www.selleckchem.com/products/suberohydroxamic-acid.html

$$$$

csChFnd80/01132616052D

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 26 24  2  0  0  0  0
M  END
>  <Mol_ID> (2,346)
3294

>  <Formula> (2,346)
C21H16N2O2S

>  <MolWeight> (2,346)
360.42894

>  <Cat> (2,346)
S5913

>  <Name> (2,346)
Cambinol

>  <Synonyms> (2,346)
N/A

>  <Target> (2,346)
Phospholipase (e.g. PLA)

>  <Form> (2,346)
Free Base

>  <CAS> (2,346)
14513-15-6

>  <URL> (2,346)
http://www.selleckchem.com/products/cambinol.html

$$$$

csChFnd80/01132616052D

 18 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,347)
3296

>  <Formula> (2,347)
C15H12N2O

>  <MolWeight> (2,347)
236.26858

>  <Cat> (2,347)
S5915

>  <Name> (2,347)
OAC2

>  <Synonyms> (2,347)
N/A

>  <Target> (2,347)
OCT

>  <Form> (2,347)
Free Base

>  <CAS> (2,347)
6019-39-2

>  <URL> (2,347)
http://www.selleckchem.com/products/oac2.html

$$$$

csChFnd80/01132616052D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 19 21  1  0  0  0  0
 12 27  2  0  0  0  0
 13 28  1  0  0  0  0
 16 29  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,348)
3297

>  <Formula> (2,348)
C22H26N4O3

>  <MolWeight> (2,348)
394.46684

>  <Cat> (2,348)
S5916

>  <Name> (2,348)
GSK 5959

>  <Synonyms> (2,348)
N/A

>  <Target> (2,348)
Epigenetic Reader Domain

>  <Form> (2,348)
Free Base

>  <CAS> (2,348)
901245-65-6

>  <URL> (2,348)
http://www.selleckchem.com/products/gsk-5959.html

$$$$

csChFnd80/01132616052D

 29 33  0  0  0  0  0  0  0  0999 V2000
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 24  1  0  0  0  0
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M  END
>  <Mol_ID> (2,349)
3298

>  <Formula> (2,349)
C22H23N5O2

>  <MolWeight> (2,349)
389.45032

>  <Cat> (2,349)
S5917

>  <Name> (2,349)
Solcitinib

>  <Synonyms> (2,349)
GLPG0778, GSK2586184

>  <Target> (2,349)
JAK

>  <Form> (2,349)
Free Base

>  <CAS> (2,349)
1206163-45-2

>  <URL> (2,349)
http://www.selleckchem.com/products/solcitinib.html

$$$$

csChFnd80/01132616052D

 30 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,350)
3299

>  <Formula> (2,350)
C22H15FN4O2S

>  <MolWeight> (2,350)
418.4435032

>  <Cat> (2,350)
S5918

>  <Name> (2,350)
CAY10602

>  <Synonyms> (2,350)
N/A

>  <Target> (2,350)
Sirtuin

>  <Form> (2,350)
Free Base

>  <CAS> (2,350)
374922-43-7

>  <URL> (2,350)
http://www.selleckchem.com/products/cay10602.html

$$$$

csChFnd80/01132616052D

 25 26  0  0  0  0  0  0  0  0999 V2000
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   11.2425    5.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300    4.8615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    2.7615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6673    2.7615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6052    3.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770    1.0781    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    2.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138    3.3309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927    2.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464    1.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    2.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    1.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8798    3.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0922    2.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0922    1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3047    3.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6349    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 11 15  1  0  0  0  0
  9 13  1  0  0  0  0
  7  9  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  8 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,351)
3300

>  <Formula> (2,351)
C18H22ClN5S

>  <MolWeight> (2,351)
375.91878

>  <Cat> (2,351)
S5919

>  <Name> (2,351)
KHS101 hydrochloride

>  <Synonyms> (2,351)
N/A

>  <Target> (2,351)
Microtubule Associated,TACC3

>  <Form> (2,351)
hydrochloride

>  <CAS> (2,351)
1784282-12-7

>  <URL> (2,351)
http://www.selleckchem.com/products/khs101-hydrochloride.html

$$$$

csChFnd80/01132616052D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.4426    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551    4.2920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0800    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2924    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551    5.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551    0.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    3.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5048    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7173    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7173    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5048    4.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2924    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5048    5.6920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7173    6.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9297    4.2920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9297    5.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  7  8  1  0  0  0  0
  5  9  2  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  2  0  0  0  0
 10 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 10  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 14  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,352)
3301

>  <Formula> (2,352)
C24H24N2O3

>  <MolWeight> (2,352)
388.45896

>  <Cat> (2,352)
S5920

>  <Name> (2,352)
CA-5f

>  <Synonyms> (2,352)
N/A

>  <Target> (2,352)
Autophagy

>  <Form> (2,352)
Free Base

>  <CAS> (2,352)
1370032-19-1

>  <URL> (2,352)
http://www.selleckchem.com/products/ca-5f.html

$$$$

csChFnd80/01132616052D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,353)
3306

>  <Formula> (2,353)
C11H16ClN5

>  <MolWeight> (2,353)
253.73124

>  <Cat> (2,353)
S5927

>  <Name> (2,353)
Proguanil

>  <Synonyms> (2,353)
chlorguanide, chloroguanide

>  <Target> (2,353)
Anti-infection,DHFR

>  <Form> (2,353)
Free Base

>  <CAS> (2,353)
500-92-5

>  <URL> (2,353)
http://www.selleckchem.com/products/proguanil.html

$$$$

csChFnd80/01132616052D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.9777    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9777    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895    3.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542    2.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,354)
3307

>  <Formula> (2,354)
C15H22O

>  <MolWeight> (2,354)
218.33458

>  <Cat> (2,354)
S5928

>  <Name> (2,354)
Zerumbone

>  <Synonyms> (2,354)
N/A

>  <Target> (2,354)
Others

>  <Form> (2,354)
Free Base

>  <CAS> (2,354)
471-05-6

>  <URL> (2,354)
http://www.selleckchem.com/products/zerumbone.html

$$$$

csChFnd80/01132616052D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
  3 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,355)
3308

>  <Formula> (2,355)
C13H22O4

>  <MolWeight> (2,355)
242.31138

>  <Cat> (2,355)
S5929

>  <Name> (2,355)
4-Octyl Itaconate

>  <Synonyms> (2,355)
N/A

>  <Target> (2,355)
Nrf2

>  <Form> (2,355)
Free Base

>  <CAS> (2,355)
3133-16-2

>  <URL> (2,355)
http://www.selleckchem.com/products/4-octyl-Itaconate.html

$$$$

csChFnd80/01132616052D

 20 21  0  0  0  0  0  0  0  0999 V2000
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   10.2786    3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0  0  0  0
  8  1  2  0  0  0  0
  3  2  1  1  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
 14  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  5  2  0  0  0  0
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 12  7  1  0  0  0  0
  7 19  1  1  0  0  0
 17  9  2  0  0  0  0
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 18 15  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,356)
3309

>  <Formula> (2,356)
C14H18Cl2N2O

>  <MolWeight> (2,356)
301.21152

>  <Cat> (2,356)
S5930

>  <Name> (2,356)
PNU 282987 HCl

>  <Synonyms> (2,356)
N/A

>  <Target> (2,356)
AChR

>  <Form> (2,356)
Free Base

>  <CAS> (2,356)
123464-89-1

>  <URL> (2,356)
https://www.selleckchem.com/products/pnu-282987-hcl.html

$$$$

csChFnd80/01132616052D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4385    4.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    4.2170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    6.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    6.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8857    4.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    6.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    8.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8686    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    6.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2899    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2882    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5006    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7105    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,357)
3310

>  <Formula> (2,357)
C18H15NO4

>  <MolWeight> (2,357)
309.316

>  <Cat> (2,357)
S5931

>  <Name> (2,357)
BQCA

>  <Synonyms> (2,357)
benzylquinolone carboxylic acid

>  <Target> (2,357)
AChR

>  <Form> (2,357)
Free Base

>  <CAS> (2,357)
338747-41-4

>  <URL> (2,357)
http://www.selleckchem.com/products/bqca.html

$$$$

csChFnd80/01132616052D

 19 20  0  0  0  0  0  0  0  0999 V2000
    7.9089    1.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8440    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3426    2.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5401    0.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090    1.6465    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6051    1.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985    3.1653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6828    3.8672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    2.9277    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4286    2.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    0.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181    4.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355    5.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6673    6.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  8 17  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,358)
3311

>  <Formula> (2,358)
C13H15N3O2S

>  <MolWeight> (2,358)
277.3421

>  <Cat> (2,358)
S5933

>  <Name> (2,358)
K 858

>  <Synonyms> (2,358)
N/A

>  <Target> (2,358)
Kinesin

>  <Form> (2,358)
Free Base

>  <CAS> (2,358)
72926-24-0

>  <URL> (2,358)
http://www.selleckchem.com/products/k858.html

$$$$

csChFnd80/01132616052D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.1249    4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3425    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5549    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7673    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9798    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1922    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    1.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 14  1  0  0  0  0
  7  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,359)
3313

>  <Formula> (2,359)
C19H33NO2

>  <MolWeight> (2,359)
307.47082

>  <Cat> (2,359)
S5950

>  <Name> (2,359)
Fingolimod

>  <Synonyms> (2,359)
FTY-720A, FTY-720

>  <Target> (2,359)
S1P Receptor

>  <Form> (2,359)
Free Base

>  <CAS> (2,359)
162359-55-9

>  <URL> (2,359)
https://www.selleckchem.com/products/fingolimod.html

$$$$

csChFnd80/01132616052D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.3982    2.8093    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6194    2.1246    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1988    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982    4.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    2.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6150    4.9117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902    4.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0398    2.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    4.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    6.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8013    7.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,360)
3315

>  <Formula> (2,360)
C13H25NO

>  <MolWeight> (2,360)
211.3437

>  <Cat> (2,360)
S6122

>  <Name> (2,360)
Cyclohexanecarboxamide

>  <Synonyms> (2,360)
Ethyl menthane carboxamide, WS3, N-Ethyl-5-methyl-2-(1-methylethyl)-cyclohexanecarboxamide, Hexahydrobenzamide

>  <Target> (2,360)
TRP Channel

>  <Form> (2,360)
Free Base

>  <CAS> (2,360)
39711-79-0

>  <URL> (2,360)
https://www.selleckchem.com/products/cyclohexanecarboxamide.html

$$$$

csChFnd80/01132616052D

 25 28  0  0  0  0  0  0  0  0999 V2000
   10.7472    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7472    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9596    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9596    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5348    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3845    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1099    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8974    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8974    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1099    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    5.0652    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2790    5.4555    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    6.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333    0.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1099    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 17 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,361)
3316

>  <Formula> (2,361)
C17H16N4O2S2

>  <MolWeight> (2,361)
372.46454

>  <Cat> (2,361)
S7302

>  <Name> (2,361)
TEPP-46 (ML265)

>  <Synonyms> (2,361)
CID-44246499, NCGC00186528

>  <Target> (2,361)
PKM

>  <Form> (2,361)
Free Base

>  <CAS> (2,361)
1221186-53-3

>  <URL> (2,361)
http://www.selleckchem.com/products/tepp-46.html

$$$$

csChFnd80/01132616052D

 38 43  0  0  0  0  0  0  0  0999 V2000
    2.6082    5.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    4.4040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    3.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    4.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    5.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    6.5040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2413    3.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2413    2.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538    1.6064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6662    2.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6662    3.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538    4.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9977    1.8738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8206    3.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9977    4.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4288    5.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4423    6.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7935    5.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7302    4.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0996    5.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5323    6.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5955    7.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7625    4.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8205    0.9335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 29  7  1  0  0  0  0
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 31 34  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 31  1  0  0  0  0
 36 38  1  6  0  0  0
M  END
>  <Mol_ID> (2,362)
3318

>  <Formula> (2,362)
C25H21F3N6O3S

>  <MolWeight> (2,362)
542.5328496

>  <Cat> (2,362)
S7965

>  <Name> (2,362)
PLX8394

>  <Synonyms> (2,362)
N/A

>  <Target> (2,362)
Raf

>  <Form> (2,362)
Free Base

>  <CAS> (2,362)
1393466-87-9

>  <URL> (2,362)
http://www.selleckchem.com/products/plx8394.html

$$$$
S5371 Ajmaline.cdx
csChFnd80/01132616052D

 29 34  0  0  0  0  0  0  0  0999 V2000
    4.1379    3.5590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5365    2.2682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7527    3.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3907    5.5228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0726    4.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8615    1.9209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.3197    2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265    4.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1307    5.4284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  3  8  1  0  0  0  0
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M  END
>  <Mol_ID> (2,363)
3320

>  <Formula> (2,363)
C20H26N2O2

>  <MolWeight> (2,363)
326.43264

>  <Cat> (2,363)
S5371

>  <Name> (2,363)
Ajmaline

>  <Synonyms> (2,363)
Cardiorythmine, Tachmalin

>  <Target> (2,363)
Potassium Channel

>  <Form> (2,363)
free base

>  <CAS> (2,363)
4360-12-7

>  <URL> (2,363)
https://www.selleckchem.com/products/ajmaline.html

$$$$
S5372 Methyl Aminolevulinate Hydrochloride.cdx
csChFnd80/01132616052D

 11  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.1507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4565    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,364)
3321

>  <Formula> (2,364)
C6H12ClNO3

>  <MolWeight> (2,364)
181.61738

>  <Cat> (2,364)
S5372

>  <Name> (2,364)
Methyl Aminolevulinate Hydrochloride

>  <Synonyms> (2,364)
Aminolevulinic acid methyl ester Hydrochloride, Methyl 5-aminolevulinate Hydrochloride

>  <Target> (2,364)
Others

>  <Form> (2,364)
free base

>  <CAS> (2,364)
79416-27-6

>  <URL> (2,364)
https://www.selleckchem.com/products/methyl-aminolevulinate-hydrochloride.html

$$$$
S5399 Chlorprothixene hydrochloride.cdx
csChFnd80/01132616052D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2747    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  2  0  0  0  0
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  7 20  1  0  0  0  0
 10 21  1  0  0  0  0
  3  7  2  0  0  0  0
M  END
>  <Mol_ID> (2,365)
3323

>  <Formula> (2,365)
C18H19Cl2NS

>  <MolWeight> (2,365)
352.32116

>  <Cat> (2,365)
S5399

>  <Name> (2,365)
Chlorprothixene hydrochloride

>  <Synonyms> (2,365)
Minithixen hydrochloride, Truxal hydrochloride, NSC 169899, NSC 56379, NSC 78193

>  <Target> (2,365)
Dopamine Receptor

>  <Form> (2,365)
free base

>  <CAS> (2,365)
6469-93-8

>  <URL> (2,365)
https://www.selleckchem.com/products/chlorprothixene-hydrochloride.html

$$$$
S5418 Parecoxib Sodium.cdx
csChFnd80/01132616052D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.3441    8.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165    7.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671    8.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499   10.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5782   10.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6254    9.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383    8.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2141    6.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134    6.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    8.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980    9.0521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544    5.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463    5.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7178    3.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257    3.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931    4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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 11  7  2  0  0  0  0
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 13 14  1  0  0  0  0
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 21 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,366)
3325

>  <Formula> (2,366)
C19H17N2NaO4S

>  <MolWeight> (2,366)
392.40405

>  <Cat> (2,366)
S5418

>  <Name> (2,366)
Parecoxib Sodium

>  <Synonyms> (2,366)
SC-69124 Sodium

>  <Target> (2,366)
COX

>  <Form> (2,366)
free base

>  <CAS> (2,366)
198470-85-8

>  <URL> (2,366)
https://www.selleckchem.com/products/parecoxib-sodium.html

$$$$
S5592 Vitamin A.cdx
csChFnd80/01132616052D

 21 21  0  0  0  0  0  0  0  0999 V2000
   13.3683    2.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1535    2.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9431    2.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7171    2.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5168    2.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858    2.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    2.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557    2.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5787    2.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9431    4.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 17  1  0  0  0  0
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 12 19  1  0  0  0  0
  9 11  1  0  0  0  0
  7 20  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,367)
3328

>  <Formula> (2,367)
C20H30O

>  <MolWeight> (2,367)
286.4516

>  <Cat> (2,367)
S5592

>  <Name> (2,367)
Vitamin A

>  <Synonyms> (2,367)
Retinol

>  <Target> (2,367)
Vitamin

>  <Form> (2,367)
free base

>  <CAS> (2,367)
68-26-8

>  <URL> (2,367)
https://www.selleckchem.com/products/vitamin-a.html

$$$$
S5278 Tedizolid.cdx
csChFnd80/01132616052D

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    0.0000    0.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    0.8229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7431    0.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6660    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0660    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7660    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0660    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6660    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2660    0.3105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9660    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2660    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3660    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1889    0.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5203    0.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1889    2.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    3.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6530    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7660    3.9478    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  6  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
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 13  8  2  0  0  0  0
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 15 16  2  0  0  0  0
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 23 24  2  0  0  0  0
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 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 13 12  1  0  0  0  0
 10 11  1  0  0  0  0
  9  8  1  0  0  0  0
  6 25  2  0  0  0  0
 22 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,368)
3330

>  <Formula> (2,368)
C17H15FN6O3

>  <MolWeight> (2,368)
370.3378032

>  <Cat> (2,368)
S5278

>  <Name> (2,368)
Tedizolid (TR-700)

>  <Target> (2,368)
Antibiotics,Bacterial

>  <Form> (2,368)
Oxazolidinone

>  <CAS> (2,368)
856866-72-3

>  <URL> (2,368)
https://www.selleckchem.com/products/tedizolid.html

$$$$
S5370 10-Hydroxydecanoic acid.cdx
csChFnd80/01132616052D

 13 12  0  0  0  0  0  0  0  0999 V2000
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,369)
3331

>  <Formula> (2,369)
C10H20O3

>  <MolWeight> (2,369)
188.264

>  <Cat> (2,369)
S5370

>  <Name> (2,369)
10-Hydroxydecanoic acid

>  <Target> (2,369)
Others

>  <Form> (2,369)
free base

>  <CAS> (2,369)
1679-53-4

>  <URL> (2,369)
https://www.selleckchem.com/products/10-hydroxydecanoic-acid.html

$$$$
S5535 Moxifloxacin.cdx
csChFnd80/01132616052D

 31 35  0  0  0  0  0  0  0  0999 V2000
    5.5282    4.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    5.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    4.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    2.8958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    4.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    5.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8655    0.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4655    0.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    5.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2  3  1  0  0  0  0
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  3  6  2  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
 10  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
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 22 21  1  0  0  0  0
 22 29  1  1  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,370)
3334

>  <Formula> (2,370)
C21H24FN3O4

>  <MolWeight> (2,370)
401.4313632

>  <Cat> (2,370)
S5535

>  <Name> (2,370)
Moxifloxacin

>  <Synonyms> (2,370)
BAY12-8039

>  <Target> (2,370)
Antibiotics,Bacterial

>  <Form> (2,370)
free base

>  <CAS> (2,370)
151096-09-2

>  <URL> (2,370)
https://www.selleckchem.com/products/moxifloxacin.html

$$$$
S5548 7-Hydroxy-4-chromone.cdx
csChFnd80/01132616052D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6428    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322    2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0677    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,371)
3335

>  <Formula> (2,371)
C9H6O3

>  <MolWeight> (2,371)
162.14214

>  <Cat> (2,371)
S5548

>  <Name> (2,371)
7-Hydroxy-4-chromone

>  <Synonyms> (2,371)
7-Hydroxy-4-benzopyrone

>  <Target> (2,371)
Src

>  <Form> (2,371)
free base

>  <CAS> (2,371)
59887-89-7

>  <URL> (2,371)
https://www.selleckchem.com/products/7-hydroxy-4-chromone.html

$$$$
S5564 Xylazine.cdx
csChFnd80/01132616052D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
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 11 12  2  0  0  0  0
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  9 15  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,372)
3336

>  <Formula> (2,372)
C12H16N2S

>  <MolWeight> (2,372)
220.33384

>  <Cat> (2,372)
S5564

>  <Name> (2,372)
Xylazine

>  <Target> (2,372)
Adrenergic Receptor

>  <Form> (2,372)
free base

>  <CAS> (2,372)
7361-61-7

>  <URL> (2,372)
https://www.selleckchem.com/products/xylazine.html

$$$$
S5627 Amsacrine hydrochloride.cdx
csChFnd80/01132616052D

 29 31  0  0  0  0  0  0  0  0999 V2000
    8.4807    7.0099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,373)
3339

>  <Formula> (2,373)
C21H20ClN3O3S

>  <MolWeight> (2,373)
429.9198

>  <Cat> (2,373)
S5627

>  <Name> (2,373)
Amsacrine hydrochloride

>  <Synonyms> (2,373)
m-AMSA, acridinyl anisidide

>  <Target> (2,373)
Topoisomerase

>  <Form> (2,373)
free base

>  <CAS> (2,373)
54301-15-4

>  <URL> (2,373)
https://www.selleckchem.com/products/amsacrine-hydrochloride.html

$$$$
S5392 Mepivacaine.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,374)
3344

>  <Formula> (2,374)
C15H22N2O

>  <MolWeight> (2,374)
246.34798

>  <Cat> (2,374)
S5392

>  <Name> (2,374)
Mepivacaine

>  <Synonyms> (2,374)
Carbocaine

>  <Target> (2,374)
Others

>  <Form> (2,374)
free base

>  <CAS> (2,374)
96-88-8

>  <URL> (2,374)
https://www.selleckchem.com/products/mepivacaine.html

$$$$
S5491 Lomefloxacin.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,375)
3345

>  <Formula> (2,375)
C17H19F2N3O3

>  <MolWeight> (2,375)
351.3478664

>  <Cat> (2,375)
S5491

>  <Name> (2,375)
Lomefloxacin

>  <Synonyms> (2,375)
SC47111A

>  <Target> (2,375)
Antibiotics,Bacterial

>  <Form> (2,375)
free base

>  <CAS> (2,375)
98079-51-7

>  <URL> (2,375)
https://www.selleckchem.com/products/lomefloxacin.html

$$$$
S5507 Trimebutine maleate.cdx
csChFnd80/01132616052D

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   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,376)
3347

>  <Formula> (2,376)
C26H33NO9

>  <MolWeight> (2,376)
503.54152

>  <Cat> (2,376)
S5507

>  <Name> (2,376)
Trimebutine maleate

>  <Synonyms> (2,376)
3, 4, 5-Trimethoxybenzoic Acid 2-(Dimethylamino)-2-phenylbutyl Ester Maleate Salt;

>  <Target> (2,376)
Opioid Receptor

>  <Form> (2,376)
Maleate salt

>  <CAS> (2,376)
34140-59-5

>  <URL> (2,376)
https://www.selleckchem.com/products/trimebutine-maleate.html

$$$$
S5640 Ethyl caffeate.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,377)
3349

>  <Formula> (2,377)
C11H12O4

>  <MolWeight> (2,377)
208.21058

>  <Cat> (2,377)
S5640

>  <Name> (2,377)
Ethyl caffeate

>  <Synonyms> (2,377)
ETHYL 3, 4-DIHYDROXYCINNAMATE

>  <Target> (2,377)
COX,NF-¦ÊB,NOS,PGES

>  <Form> (2,377)
Ester 

>  <CAS> (2,377)
102-37-4

>  <URL> (2,377)
https://www.selleckchem.com/products/ethyl-caffeate.html

$$$$
S5703 Carvedilol Phosphate.cdx
csChFnd80/01132616052D

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   14.5492    3.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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A   36
?0.5H2O?
M  END
>  <Mol_ID> (2,378)
3351

>  <Formula> (2,378)
C24H29N2O8PR

>  <MolWeight> (2,378)
504.469421

>  <Cat> (2,378)
S5703

>  <Name> (2,378)
Carvedilol Phosphate

>  <Target> (2,378)
Adrenergic Receptor

>  <Form> (2,378)
Phosphate

>  <CAS> (2,378)
610309-89-2

>  <URL> (2,378)
https://www.selleckchem.com/products/carvedilol-phosphate.html

$$$$
S5288 Estropipate.cdx
csChFnd80/01132616052D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.4869    2.7789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2807    3.3063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,379)
3352

>  <Formula> (2,379)
C22H32N2O5S

>  <MolWeight> (2,379)
436.56488

>  <Cat> (2,379)
S5288

>  <Name> (2,379)
Estropipate

>  <Synonyms> (2,379)
Piperazine estrone sulfate, Estrone sulfate piperazine salt, Pipestrone

>  <Target> (2,379)
Estrogen/progestogen Receptor

>  <Form> (2,379)
Estrogen

>  <CAS> (2,379)
7280-37-7

>  <URL> (2,379)
https://www.selleckchem.com/products/estropipate.html

$$$$
S5303 N-Acetyl-DL-phenylalanine.cdx
csChFnd80/01132616052D

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    6.0628    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0616    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  4  6  1  0  0  0  0
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  6  7  2  0  0  0  0
  3  8  1  0  0  0  0
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M  END
>  <Mol_ID> (2,380)
3353

>  <Formula> (2,380)
C11H13NO3

>  <MolWeight> (2,380)
207.22582

>  <Cat> (2,380)
S5303

>  <Name> (2,380)
Afalanine (N-Acetyl-DL-phenylalanine)

>  <Synonyms> (2,380)
Afalanine

>  <Target> (2,380)
Others

>  <Form> (2,380)
Amino acid

>  <CAS> (2,380)
2901-75-9

>  <URL> (2,380)
https://www.selleckchem.com/products/n-acetyl-dl-phenylalanine.html

$$$$
S5398 Nefazodone hydrochloride.cdx
csChFnd80/01132616052D

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    8.5510   10.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591   10.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 25  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,381)
3357

>  <Formula> (2,381)
C25H33Cl2N5O2

>  <MolWeight> (2,381)
506.46782

>  <Cat> (2,381)
S5398

>  <Name> (2,381)
Nefazodone hydrochloride

>  <Synonyms> (2,381)
BMY-13754-1

>  <Target> (2,381)
5-HT Receptor

>  <Form> (2,381)
free base

>  <CAS> (2,381)
82752-99-6

>  <URL> (2,381)
https://www.selleckchem.com/products/nefazodone-hydrochloride.html

$$$$
S4997 4-Butylresorcinol.cdx
csChFnd80/01132616052D

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    2.4352    0.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743    2.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    2.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    2.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,382)
3360

>  <Formula> (2,382)
C10H14O2

>  <MolWeight> (2,382)
166.21696

>  <Cat> (2,382)
S4997

>  <Name> (2,382)
4-Butylresorcinol

>  <Synonyms> (2,382)
4-n-Butylresorcinol, Rucinol

>  <Target> (2,382)
Tyrosinase

>  <Form> (2,382)
Resorcinol 

>  <CAS> (2,382)
18979-61-8

>  <URL> (2,382)
https://www.selleckchem.com/products/4-butylresorcinol.html

$$$$
S5416 Metyrapone.cdx
csChFnd80/01132616052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.7468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468    0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    0.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8468    0.3803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468    4.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,383)
3361

>  <Formula> (2,383)
C14H14N2O

>  <MolWeight> (2,383)
226.27376

>  <Cat> (2,383)
S5416

>  <Name> (2,383)
Metyrapone

>  <Synonyms> (2,383)
NSC-25265, SU-4885

>  <Target> (2,383)
P450 (e.g. CYP17)

>  <Form> (2,383)
free base

>  <CAS> (2,383)
54-36-4

>  <URL> (2,383)
https://www.selleckchem.com/products/metyrapone.html

$$$$
S5487 Cefoperazone sodium.cdx
csChFnd80/01132616052D

 46 49  0  0  0  0  0  0  0  0999 V2000
   18.1147    9.4375    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.8343    7.2988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1873    7.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1772    6.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8246    5.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4690    4.9548    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4792    5.9447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1249    6.2999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4800    7.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5469    9.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5570   10.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8992    9.3831    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.7800    8.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5322    7.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5221    6.0562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.9578    5.5318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1358    6.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7806    7.6422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3761    7.7255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8744    6.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8845    4.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    5.5999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7001    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7001    7.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4876    5.5999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4876    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7001    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7001    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4959    1.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2932    2.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2932    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4959    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    6.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    6.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    7.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434    8.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    7.7015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    6.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6470    5.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434    9.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0684    8.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    8.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7792    4.7322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  3 10  1  0  0  0  0
  9 13  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 15 20  1  0  0  0  0
 14 15  1  0  0  0  0
  4 14  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 29 32  1  0  0  0  0
 25 26  1  1  0  0  0
 34 35  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 38 42  2  0  0  0  0
 37 43  2  0  0  0  0
 44 45  1  0  0  0  0
 39 44  1  0  0  0  0
 34 36  1  0  0  0  0
 33 34  1  0  0  0  0
 25 33  1  0  0  0  0
 22 23  1  0  0  0  0
  8 22  1  6  0  0  0
  7 46  1  1  0  0  0
M  END
>  <Mol_ID> (2,384)
3364

>  <Formula> (2,384)
C25H26N9NaO8S2

>  <MolWeight> (2,384)
667.64921

>  <Cat> (2,384)
S5487

>  <Name> (2,384)
Cefoperazone sodium

>  <Synonyms> (2,384)
CP 52640-2

>  <Target> (2,384)
Antibiotics,Bacterial

>  <Form> (2,384)
free base

>  <CAS> (2,384)
62893-20-3

>  <URL> (2,384)
https://www.selleckchem.com/products/cefoperazone-sodium.html

$$$$
S5488 Fluorescein.cdx
csChFnd80/01132616052D

 25 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    3.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    4.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    4.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    3.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    5.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8436    5.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4109    4.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477    3.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3726    6.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  1  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 17 24  2  0  0  0  0
 14 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,385)
3365

>  <Formula> (2,385)
C20H12O5

>  <MolWeight> (2,385)
332.30628

>  <Cat> (2,385)
S5488

>  <Name> (2,385)
Fluorescein

>  <Synonyms> (2,385)
Solvent Yellow 94, Resorcinolphthalein, Yellow fluorescein

>  <Target> (2,385)
Dyes

>  <Form> (2,385)
free base

>  <CAS> (2,385)
2321-07-5

>  <URL> (2,385)
https://www.selleckchem.com/products/fluorescein.html

$$$$
S5387 D-Tagatose.cdx
csChFnd80/01132616052D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,386)
3367

>  <Formula> (2,386)
C6H12O6

>  <MolWeight> (2,386)
180.15588

>  <Cat> (2,386)
S5387

>  <Name> (2,386)
D-Tagatose

>  <Target> (2,386)
Others

>  <Form> (2,386)
free base

>  <CAS> (2,386)
87-81-0

>  <URL> (2,386)
https://www.selleckchem.com/products/d-tagatose.html

$$$$
S5600 Flavokawain A.cdx
csChFnd80/01132616052D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (2,387)
3369

>  <Formula> (2,387)
C18H18O5

>  <MolWeight> (2,387)
314.33252

>  <Cat> (2,387)
S5600

>  <Name> (2,387)
Flavokawain A

>  <Synonyms> (2,387)
2'-HYDROXY-4, 4', 6'-TRIMETHOXYCHALCONE

>  <Target> (2,387)
Bcl-2,IAP,Survivin

>  <Form> (2,387)
free base

>  <CAS> (2,387)
3420-72-2

>  <URL> (2,387)
https://www.selleckchem.com/products/flavokawain-a.html

$$$$
S5602 Gallocyanine.cdx
csChFnd80/01132616052D

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  1  2  1  0  0  0  0
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  8 14  2  0  0  0  0
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M  END
>  <Mol_ID> (2,388)
3370

>  <Formula> (2,388)
C15H13ClN2O5

>  <MolWeight> (2,388)
336.72712

>  <Cat> (2,388)
S5602

>  <Name> (2,388)
Gallocyanine

>  <Synonyms> (2,388)
Solid Violet

>  <Target> (2,388)
Others

>  <Form> (2,388)
free base

>  <CAS> (2,388)
1562-85-2

>  <URL> (2,388)
https://www.selleckchem.com/products/gallocyanine.html

$$$$
S5605 Tos-Arg-OMe.HCl.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,389)
3372

>  <Formula> (2,389)
C14H23ClN4O4S

>  <MolWeight> (2,389)
378.87482

>  <Cat> (2,389)
S5605

>  <Name> (2,389)
Tos-Arg-OMe HCl

>  <Target> (2,389)
Others

>  <Form> (2,389)
free base

>  <CAS> (2,389)
1784-03-8

>  <URL> (2,389)
https://www.selleckchem.com/products/tos-arg-ome-hcl.html

$$$$
S5606 Sulfamide.cdx
csChFnd80/01132616052D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
M  END
>  <Mol_ID> (2,390)
3373

>  <Formula> (2,390)
H4N2O2S

>  <MolWeight> (2,390)
96.10896

>  <Cat> (2,390)
S5606

>  <Name> (2,390)
Sulfamide

>  <Synonyms> (2,390)
Sulfuric diamide

>  <Target> (2,390)
Others

>  <Form> (2,390)
free base

>  <CAS> (2,390)
7803-58-9

>  <URL> (2,390)
https://www.selleckchem.com/products/sulfamide.html

$$$$
S5609 Chicago Sky Blue 6B.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,391)
3375

>  <Formula> (2,391)
C34H24N6Na4O16S4

>  <MolWeight> (2,391)
992.80404

>  <Cat> (2,391)
S5609

>  <Name> (2,391)
Chicago Sky Blue 6B

>  <Synonyms> (2,391)
Direct Blue 1, Pontamine sky blue

>  <Target> (2,391)
MIF

>  <Form> (2,391)
free base

>  <CAS> (2,391)
2610-05-1

>  <URL> (2,391)
https://www.selleckchem.com/products/chicago-sky-blue-6b.html

$$$$
S5504 Ropivacaine.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,392)
3379

>  <Formula> (2,392)
C17H26N2O

>  <MolWeight> (2,392)
274.40114

>  <Cat> (2,392)
S5504

>  <Name> (2,392)
Ropivacaine

>  <Target> (2,392)
Others

>  <Form> (2,392)
Amide local anesthetics

>  <CAS> (2,392)
84057-95-4

>  <URL> (2,392)
https://www.selleckchem.com/products/ropivacaine.html

$$$$
S5710 Ambroxol.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,393)
3386

>  <Formula> (2,393)
C13H18Br2N2O

>  <MolWeight> (2,393)
378.10282

>  <Cat> (2,393)
S5710

>  <Name> (2,393)
Ambroxol

>  <Target> (2,393)
Sodium Channel

>  <Form> (2,393)
Expectorant

>  <CAS> (2,393)
18683-91-5

>  <URL> (2,393)
https://www.selleckchem.com/products/ambroxol.html

$$$$
S5663 Minaprine dihydrochloride.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,394)
3387

>  <Formula> (2,394)
C17H24Cl2N4O

>  <MolWeight> (2,394)
371.30466

>  <Cat> (2,394)
S5663

>  <Name> (2,394)
Minaprine dihydrochloride

>  <Target> (2,394)
MAO

>  <Form> (2,394)
free base

>  <CAS> (2,394)
25905-77-5

>  <URL> (2,394)
https://www.selleckchem.com/products/minaprine-dihydrochloride.html

$$$$
S5625 Ammonium lactate.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,395)
3389

>  <Formula> (2,395)
C3H9NO3

>  <MolWeight> (2,395)
107.10846

>  <Cat> (2,395)
S5625

>  <Name> (2,395)
Ammonium lactate

>  <Synonyms> (2,395)
Lac-hydrin

>  <Target> (2,395)
Bacterial

>  <Form> (2,395)
free base

>  <CAS> (2,395)
515-98-0

>  <URL> (2,395)
https://www.selleckchem.com/products/ammonium-iactate.html

$$$$
S5649 Hydroxyzine pamoate.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,396)
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>  <Formula> (2,396)
C44H43ClN2O8

>  <MolWeight> (2,396)
763.27382

>  <Cat> (2,396)
S5649

>  <Name> (2,396)
Hydroxyzine pamoate

>  <Target> (2,396)
Histamine Receptor

>  <Form> (2,396)
free base

>  <CAS> (2,396)
10246-75-0

>  <URL> (2,396)
https://www.selleckchem.com/products/hydroxyzine-pamoate.html

$$$$
S5662 Ranitidine.cdx
csChFnd80/01132616052D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.9605    4.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011    4.9943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    2.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    4.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2590    4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969    2.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327    5.9436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915    4.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227    6.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5814    3.5975    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9337    3.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9237    2.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2760    3.3322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2659    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6182    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9036    0.9899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6082    1.7146    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.8935    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2458    0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9605    2.0770    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  6  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,397)
3392

>  <Formula> (2,397)
C13H22N4O3S

>  <MolWeight> (2,397)
314.40378

>  <Cat> (2,397)
S5662

>  <Name> (2,397)
Ranitidine

>  <Synonyms> (2,397)
AH-19065

>  <Target> (2,397)
Histamine Receptor

>  <Form> (2,397)
free base

>  <CAS> (2,397)
66357-35-5

>  <URL> (2,397)
https://www.selleckchem.com/products/ranitidine.html

$$$$
S5664 Orphenadrine Hydrochloride.cdx
csChFnd80/01132616052D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.6255    2.8446    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4131    2.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255    4.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647    0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989    2.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476    2.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    0.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    4.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406    0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472    4.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212    0.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2594    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    4.9524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    6.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4713    4.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7543    2.2188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,398)
3393

>  <Formula> (2,398)
C18H24ClNO

>  <MolWeight> (2,398)
305.84226

>  <Cat> (2,398)
S5664

>  <Name> (2,398)
Orphenadrine Hydrochloride

>  <Target> (2,398)
NMDAR

>  <Form> (2,398)
free base

>  <CAS> (2,398)
341-69-5

>  <URL> (2,398)
https://www.selleckchem.com/products/orphenadrine-hydrochloride.html

$$$$
S5733 Stearic acid.cdx
csChFnd80/01132616052D

 20 19  0  0  0  0  0  0  0  0999 V2000
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,399)
3397

>  <Formula> (2,399)
C18H36O2

>  <MolWeight> (2,399)
284.47724

>  <Cat> (2,399)
S5733

>  <Name> (2,399)
Stearic acid

>  <Synonyms> (2,399)
Octadecanoic acid, Isostearic acid, Cetylacetic acid

>  <Target> (2,399)
Others

>  <Form> (2,399)
free base

>  <CAS> (2,399)
57-11-4

>  <URL> (2,399)
https://www.selleckchem.com/products/stearic-acid.html

$$$$
S5725 Pempidine.cdx
csChFnd80/01132616052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.6089    1.4179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941    2.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8236    2.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941    3.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171    0.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8236    3.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2177    2.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3006    0.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089    4.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,400)
3399

>  <Formula> (2,400)
C10H21N

>  <MolWeight> (2,400)
155.28044

>  <Cat> (2,400)
S5725

>  <Name> (2,400)
Pempidine

>  <Synonyms> (2,400)
Pyrilene; Perolysen; 1,2,2,6,6-Pentamethylpiperidine

>  <Target> (2,400)
Others

>  <Form> (2,400)
free base

>  <CAS> (2,400)
79-55-0

>  <URL> (2,400)
https://www.selleckchem.com/products/pempidine.html

$$$$
S5729 Fosfosal.cdx
csChFnd80/01132616052D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (2,401)
3400

>  <Formula> (2,401)
C7H7O6P

>  <MolWeight> (2,401)
218.100641

>  <Cat> (2,401)
S5729

>  <Name> (2,401)
Fosfosal

>  <Synonyms> (2,401)
2-phosphonoxy benzoic acid

>  <Target> (2,401)
Immunology & Inflammation related

>  <Form> (2,401)
free base

>  <CAS> (2,401)
6064-83-1

>  <URL> (2,401)
https://www.selleckchem.com/products/fosfosal.html

$$$$
S5067 Losartan.cdx
csChFnd80/01132616052D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4586    4.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    4.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6190    2.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2461    4.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6647    3.7771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0132    2.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291    1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0245    4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9830    7.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6103    1.3297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9329    0.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8125    4.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3046    8.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8243    2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3146    9.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6088    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    2.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    0.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9126    6.3399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
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 10 15  1  0  0  0  0
 13 16  2  0  0  0  0
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 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Mol_ID> (2,402)
3403

>  <Formula> (2,402)
C22H23ClN6O

>  <MolWeight> (2,402)
422.91062

>  <Cat> (2,402)
S5067

>  <Name> (2,402)
Losartan

>  <Synonyms> (2,402)
DuP-753

>  <Target> (2,402)
Angiotensin Receptor

>  <Form> (2,402)
free base

>  <CAS> (2,402)
114798-26-4

>  <URL> (2,402)
https://www.selleckchem.com/products/losartan.html

$$$$
S5241 Lapatinib ditosylate monohydrate.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,403)
3406

>  <Formula> (2,403)
C43H44ClFN4O11S3

>  <MolWeight> (2,403)
943.4760632

>  <Cat> (2,403)
S5241

>  <Name> (2,403)
Lapatinib ditosylate monohydrate

>  <Synonyms> (2,403)
Lapatinib ditoluenesulfonate monohydrate, Lapatinib tosilate, Lapatinib tosilate hydrate

>  <Target> (2,403)
HER2

>  <Form> (2,403)
ditosylate monohydrate

>  <CAS> (2,403)
388082-78-8

>  <URL> (2,403)
https://www.selleckchem.com/products/lapatinib-ditosylate-monohydrate.html

$$$$
S5254 Dasatinib hydrochloride.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,404)
3407

>  <Formula> (2,404)
C22H27Cl2N7O2S

>  <MolWeight> (2,404)
524.46648

>  <Cat> (2,404)
S5254

>  <Name> (2,404)
Dasatinib hydrochloride

>  <Synonyms> (2,404)
BMS-354825 HCl

>  <Target> (2,404)
Bcr-Abl,kit,Src

>  <Form> (2,404)
hydrochloride

>  <CAS> (2,404)
854001-07-3

>  <URL> (2,404)
https://www.selleckchem.com/products/dasatinib-hydrochloride.html

$$$$
S5728 Delapril Hydrochloride.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,405)
3409

>  <Formula> (2,405)
C26H33ClN2O5

>  <MolWeight> (2,405)
489.00362

>  <Cat> (2,405)
S5728

>  <Name> (2,405)
Delapril Hydrochloride

>  <Synonyms> (2,405)
Alindapril Hydrochloride

>  <Target> (2,405)
ACE,RAAS

>  <Form> (2,405)
hydrochloride

>  <CAS> (2,405)
83435-67-0

>  <URL> (2,405)
https://www.selleckchem.com/products/delapril-hydrochloride.html

$$$$
S5654 Indacaterol.cdx
csChFnd80/01132616052D

 29 32  0  0  0  0  0  0  0  0999 V2000
   12.4779    9.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2655    8.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,406)
3412

>  <Formula> (2,406)
C24H28N2O3

>  <MolWeight> (2,406)
392.49072

>  <Cat> (2,406)
S5654

>  <Name> (2,406)
Indacaterol

>  <Synonyms> (2,406)
N/A

>  <Target> (2,406)
Adrenergic Receptor

>  <Form> (2,406)
free base

>  <CAS> (2,406)
312753-06-3

>  <URL> (2,406)
http://selleckchem.com/products/indacaterol.html

$$$$
S5657 Ertapenem sodium.cdx
csChFnd80/01132616052D

 36 38  0  0  0  0  0  0  0  0999 V2000
    3.4800    2.8132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    2.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6644    6.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
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  4  2  2  0  0  0  0
  8  2  1  0  0  0  0
 15  3  2  0  0  0  0
  3  6  1  0  0  0  0
 10  4  1  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  5 35  1  6  0  0  0
 19  6  1  0  0  0  0
  6 34  1  1  0  0  0
  7 28  1  1  0  0  0
 20  8  1  0  0  0  0
 24  8  2  0  0  0  0
 12  9  1  6  0  0  0
 13  9  1  0  0  0  0
 23  9  2  0  0  0  0
 18 10  1  6  0  0  0
 11 26  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 21 13  1  0  0  0  0
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 25 14  2  0  0  0  0
 27 14  1  0  0  0  0
 16 22  1  0  0  0  0
 30 16  2  0  0  0  0
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 33 19  1  0  0  0  0
 22 21  2  0  0  0  0
 32 21  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <Mol_ID> (2,407)
3414

>  <Formula> (2,407)
C22H24N3NaO7S

>  <MolWeight> (2,407)
497.49663

>  <Cat> (2,407)
S5657

>  <Name> (2,407)
Ertapenem sodium

>  <Synonyms> (2,407)
MK826

>  <Target> (2,407)
Antibiotics

>  <Form> (2,407)
sodium salt

>  <CAS> (2,407)
153773-82-1

>  <URL> (2,407)
http://selleckchem.com/products/ertapenem-sodium.html

$$$$
S5659 Emedastine.cdx
csChFnd80/01132616052D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.5671    1.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830    2.7872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606    1.6142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5532    0.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3317    5.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 10 15  2  0  0  0  0
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 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,408)
3415

>  <Formula> (2,408)
C17H26N4O

>  <MolWeight> (2,408)
302.41454

>  <Cat> (2,408)
S5659

>  <Name> (2,408)
Emedastine

>  <Synonyms> (2,408)
N/A

>  <Target> (2,408)
Histamine Receptor

>  <Form> (2,408)
free base

>  <CAS> (2,408)
87233-61-2

>  <URL> (2,408)
http://selleckchem.com/products/emedastine.html

$$$$
S5705 Raceanisodamine.cdx
csChFnd80/01132616052D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    5.7303    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3676    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 14  1  0  0  0  0
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 19  1  1  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 18  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,409)
3418

>  <Formula> (2,409)
C17H23NO4

>  <MolWeight> (2,409)
305.36882

>  <Cat> (2,409)
S5705

>  <Name> (2,409)
Raceanisodamine

>  <Synonyms> (2,409)
7¦Â-Hydroxyhyoscyamine

>  <Target> (2,409)
Others

>  <Form> (2,409)
free base

>  <CAS> (2,409)
17659-49-3

>  <URL> (2,409)
http://selleckchem.com/products/raceanisodamine.html

$$$$
S5709 Norgestrel.cdx
csChFnd80/01132616052D

 27 30  0  0  0  0  0  0  0  0999 V2000
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    4.8941    2.8157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,410)
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>  <Formula> (2,410)
C21H28O2

>  <MolWeight> (2,410)
312.44582

>  <Cat> (2,410)
S5709

>  <Name> (2,410)
Norgestrel

>  <Synonyms> (2,410)
WY-3707, SH-70850, SH-850, FH 122-A

>  <Target> (2,410)
ROS

>  <Form> (2,410)
free base

>  <CAS> (2,410)
6533-00-2

>  <URL> (2,410)
http://selleckchem.com/products/norgestrel.html

$$$$
S5711 Deracoxib.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,411)
3420

>  <Formula> (2,411)
C17H14F3N3O3S

>  <MolWeight> (2,411)
397.3715696

>  <Cat> (2,411)
S5711

>  <Name> (2,411)
Deracoxib

>  <Synonyms> (2,411)
SC-046

>  <Target> (2,411)
COX

>  <Form> (2,411)
free base

>  <CAS> (2,411)
169590-41-4

>  <URL> (2,411)
http://selleckchem.com/products/deracoxib.html

$$$$
S5714 lurasidone.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,412)
3421

>  <Formula> (2,412)
C28H36N4O2S

>  <MolWeight> (2,412)
492.67604

>  <Cat> (2,412)
S5714

>  <Name> (2,412)
lurasidone

>  <Synonyms> (2,412)
SM-13496

>  <Target> (2,412)
5-HT Receptor,Dopamine Receptor

>  <Form> (2,412)
free base

>  <CAS> (2,412)
367514-87-2

>  <URL> (2,412)
http://selleckchem.com/products/lurasidone.html

$$$$
S5716 Abemaciclib.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,413)
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>  <Formula> (2,413)
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>  <MolWeight> (2,413)
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>  <Cat> (2,413)
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>  <Name> (2,413)
Abemaciclib (LY2835219)

>  <Synonyms> (2,413)
LY2835219

>  <Target> (2,413)
CDK

>  <Form> (2,413)
free base

>  <CAS> (2,413)
1231929-97-7

>  <URL> (2,413)
http://selleckchem.com/products/abemaciclib.html

$$$$
S5717 Acetohexamide.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,414)
3423

>  <Formula> (2,414)
C15H20N2O4S

>  <MolWeight> (2,414)
324.3953

>  <Cat> (2,414)
S5717

>  <Name> (2,414)
Acetohexamide

>  <Synonyms> (2,414)
N/A

>  <Target> (2,414)
Others

>  <Form> (2,414)
free base

>  <CAS> (2,414)
968-81-0

>  <URL> (2,414)
http://selleckchem.com/products/acetohexamide.html

$$$$
S5476 Rolapitant.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,415)
3425

>  <Formula> (2,415)
C25H26F6N2O2

>  <MolWeight> (2,415)
500.4765592

>  <Cat> (2,415)
S5476

>  <Name> (2,415)
Rolapitant

>  <Synonyms> (2,415)
SCH-619734

>  <Target> (2,415)
Neurokinin Receptor

>  <Form> (2,415)
NK1 receptor antagonists

>  <CAS> (2,415)
552292-08-7

>  <URL> (2,415)
https://www.selleckchem.com/products/rolapitant.html

$$$$
S5667 Fruquintinib.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,416)
3428

>  <Formula> (2,416)
C21H19N3O5

>  <MolWeight> (2,416)
393.39266

>  <Cat> (2,416)
S5667

>  <Name> (2,416)
Fruquintinib (HMPL-013)

>  <Target> (2,416)
VEGFR

>  <Form> (2,416)
Tyrosine kinase inhibitor

>  <CAS> (2,416)
1194506-26-7

>  <URL> (2,416)
https://www.selleckchem.com/products/fruquintinib.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,417)
3429

>  <Formula> (2,417)
C18H18O2

>  <MolWeight> (2,417)
266.33432

>  <Cat> (2,417)
S1858

>  <Name> (2,417)
Dienestrol

>  <Synonyms> (2,417)
Restrol

>  <Target> (2,417)
Estrogen/progestogen Receptor

>  <Form> (2,417)
Free Base

>  <CAS> (2,417)
84-17-3

>  <URL> (2,417)
http://www.selleckchem.com/products/Dienestrol(Restrol).html

$$$$

csChFnd80/01132616052D

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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 10 20  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
  1 35  1  0  0  0  0
 35 36  3  0  0  0  0
M  END
>  <Mol_ID> (2,418)
3432

>  <Formula> (2,418)
C30H34N4O2

>  <MolWeight> (2,418)
482.61656

>  <Cat> (2,418)
S2762

>  <Name> (2,418)
Alectinib (CH5424802)

>  <Synonyms> (2,418)
AF-802, RG-7853,CH5424802

>  <Target> (2,418)
ALK

>  <Form> (2,418)
Free Base

>  <CAS> (2,418)
1256580-46-7

>  <URL> (2,418)
http://www.selleckchem.com/products/ch5424802.html

$$$$

csChFnd80/01132616052D

 32 32  0  0  0  0  0  0  0  0999 V2000
    6.1250    3.4435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3192    4.1333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8949    4.1333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1250    2.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3192    5.5179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5339    3.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8949    5.5179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6646    3.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3552    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1250    6.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5339    6.2437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7693    4.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    6.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    1.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3552    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2817    1.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5339    7.6488    0.0000 Au  0  0  0  0  0  0  0  0  0  0  0  0
   10.9685    3.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7693    5.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4448    5.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    1.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8331    1.3075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8053    8.3335    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    6.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0356    7.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4642    9.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1104    9.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    7.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2501    8.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8053   10.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7154    9.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  2  0  0  0  0
 17 23  2  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,419)
3433

>  <Formula> (2,419)
C20H34AuO9PS

>  <MolWeight> (2,419)
678.483871

>  <Cat> (2,419)
S4307

>  <Name> (2,419)
Auranofin

>  <Synonyms> (2,419)
Ridaura, SKF39162

>  <Target> (2,419)
Bacterial,Thioredoxin Reductase

>  <Form> (2,419)
Free Base

>  <CAS> (2,419)
34031-32-8

>  <URL> (2,419)
http://www.selleckchem.com/products/auranofin.html

$$$$

csChFnd80/01132616052D

 49 54  0  0  0  0  0  0  0  0999 V2000
    9.5584    8.7490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5584   10.1811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2980    8.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7694    8.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7694   10.8847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2325   10.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4929   11.7197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4142    9.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9460    6.9978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0051    8.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7694    6.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0051   10.1811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0722   12.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    9.4527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4404   11.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2244    8.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9805    5.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0364   11.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390   12.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    8.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328   11.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7513   12.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1670    6.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9396    4.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    7.4315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6417    9.5182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    6.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    6.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    5.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    5.3283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387    4.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691    4.6164    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2750    4.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387    3.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273    5.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691    3.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    2.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273    2.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3305    1.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    1.1301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453    0.1725    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.8349    9.5182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4829    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0878    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8781    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4829    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4829    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 44  1  1  0  0  0
  6  8  1  0  0  0  0
  8 14  1  6  0  0  0
  8 15  1  1  0  0  0
 10 16  2  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 25 20  1  1  0  0  0
 20 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 37  1  0  0  0  0
 37 40  2  0  0  0  0
 38 41  1  0  0  0  0
 38 42  1  0  0  0  0
 39 42  2  0  0  0  0
 40 43  1  0  0  0  0
 40 41  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  2  0  0  0  0
 45 49  2  0  0  0  0
M  END
>  <Mol_ID> (2,420)
3434

>  <Formula> (2,420)
C33H44BrN5O8S

>  <MolWeight> (2,420)
750.70016

>  <Cat> (2,420)
S4309

>  <Name> (2,420)
Bromocriptine Mesylate

>  <Synonyms> (2,420)
N/A

>  <Target> (2,420)
Others

>  <Form> (2,420)
Mesylate

>  <CAS> (2,420)
22260-51-1

>  <URL> (2,420)
http://www.selleckchem.com/products/bromocriptine-mesylate.html

$$$$

csChFnd80/01132616052D

 18 17  0  0  0  0  0  0  0  0999 V2000
    3.6674    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644    2.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798    2.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    2.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644    4.2162    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0955    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2995    2.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0321    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5227    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7229    2.7795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9480    2.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7229    4.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1472    2.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3596    3.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5916    5.5846    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
>  <Mol_ID> (2,421)
3436

>  <Formula> (2,421)
C13H16Cl3NO

>  <MolWeight> (2,421)
308.63124

>  <Cat> (2,421)
S4317

>  <Name> (2,421)
Clorgyline HCl

>  <Synonyms> (2,421)
N/A

>  <Target> (2,421)
MAO

>  <Form> (2,421)
hydrochloride

>  <CAS> (2,421)
17780-75-5

>  <URL> (2,421)
http://www.selleckchem.com/products/clorgyline-hcl.html

$$$$

csChFnd80/01132616052D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.4000    3.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.2049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3000    4.4173    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3000    1.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.4173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    5.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,422)
3442

>  <Formula> (2,422)
C11H18ClNO3

>  <MolWeight> (2,422)
247.71852

>  <Cat> (2,422)
S4338

>  <Name> (2,422)
Methoxamine HCl

>  <Synonyms> (2,422)
Vasoxine HCl

>  <Target> (2,422)
Others

>  <Form> (2,422)
Hydrochloride

>  <CAS> (2,422)
61-16-5

>  <URL> (2,422)
http://www.selleckchem.com/products/methoxamine-hcl.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,423)
3443

>  <Formula> (2,423)
C15H24ClNO3

>  <MolWeight> (2,423)
301.80896

>  <Cat> (2,423)
S4344

>  <Name> (2,423)
Oxprenolol HCl

>  <Synonyms> (2,423)
N/A

>  <Target> (2,423)
Adrenergic Receptor

>  <Form> (2,423)
hydrochloride

>  <CAS> (2,423)
6452-73-9

>  <URL> (2,423)
http://www.selleckchem.com/products/oxprenolol-hcl.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,424)
3444

>  <Formula> (2,424)
C72H85N19O18S5

>  <MolWeight> (2,424)
1664.8868

>  <Cat> (2,424)
S4354

>  <Name> (2,424)
Thiostrepton

>  <Synonyms> (2,424)
Alaninamide, Bryamycin, Thiactin

>  <Target> (2,424)
Others

>  <Form> (2,424)
Free Base

>  <CAS> (2,424)
1393-48-2

>  <URL> (2,424)
http://www.selleckchem.com/products/thiostrepton.html

$$$$

csChFnd80/01132616052D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9173    2.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7885    4.1910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473    5.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372    6.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980    7.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665    7.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754    5.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4158    4.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7191    5.7639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108    0.8639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917    2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1606    2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1505    1.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5028    1.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9842    4.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8354    5.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9666    6.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2465    5.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8178    7.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3777    6.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6577    6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8065    4.6114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7888    6.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 10 18  2  0  0  0  0
  8 19  2  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (2,425)
3446

>  <Formula> (2,425)
C24H26N2O6

>  <MolWeight> (2,425)
438.47304

>  <Cat> (2,425)
S4367

>  <Name> (2,425)
Suxibuzone

>  <Synonyms> (2,425)
N/A

>  <Target> (2,425)
Others

>  <Form> (2,425)
Free Base

>  <CAS> (2,425)
27470-51-5

>  <URL> (2,425)
http://www.selleckchem.com/products/suxibuzone.html

$$$$

csChFnd80/01132616052D

 31 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9642    6.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2712    7.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1980    8.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8457    8.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0832    7.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3457   10.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 13 19  1  1  0  0  0
 12 20  1  1  0  0  0
 11 21  1  1  0  0  0
  9 22  1  1  0  0  0
  5 23  1  1  0  0  0
  4 24  1  1  0  0  0
  2 25  1  1  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 18  2  0  0  0  0
 28 30  2  0  0  0  0
 10 31  1  6  0  0  0
M  END
>  <Mol_ID> (2,426)
3448

>  <Formula> (2,426)
C23H34O5

>  <MolWeight> (2,426)
390.51306

>  <Cat> (2,426)
S4396

>  <Name> (2,426)
Digoxigenin

>  <Synonyms> (2,426)
Lanadigigenin

>  <Target> (2,426)
Others

>  <Form> (2,426)
Free Base

>  <CAS> (2,426)
1672-46-4

>  <URL> (2,426)
http://www.selleckchem.com/products/digoxigenin.html

$$$$

csChFnd80/01132616052D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,427)
3449

>  <Formula> (2,427)
C14H20N2O2

>  <MolWeight> (2,427)
248.3208

>  <Cat> (2,427)
S4406

>  <Name> (2,427)
Pindolol

>  <Synonyms> (2,427)
N/A

>  <Target> (2,427)
5-HT Receptor

>  <Form> (2,427)
Free Base

>  <CAS> (2,427)
13523-86-9

>  <URL> (2,427)
http://www.selleckchem.com/products/pindolol.html

$$$$

csChFnd80/01132616052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,428)
3452

>  <Formula> (2,428)
C9H11NO2

>  <MolWeight> (2,428)
165.18914

>  <Cat> (2,428)
S4524

>  <Name> (2,428)
2-Ethoxybenzamide

>  <Synonyms> (2,428)
Ethenzamide

>  <Target> (2,428)
Immunology & Inflammation related

>  <Form> (2,428)
Free Base

>  <CAS> (2,428)
938-73-8

>  <URL> (2,428)
http://www.selleckchem.com/products/2-ethoxybenzamide.html

$$$$

csChFnd80/01132616052D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,429)
3453

>  <Formula> (2,429)
C8H15NO3

>  <MolWeight> (2,429)
173.2096

>  <Cat> (2,429)
S4534

>  <Name> (2,429)
6-Acetamidohexanoic acid

>  <Synonyms> (2,429)
6-Acetamidocaproic acid

>  <Target> (2,429)
Others

>  <Form> (2,429)
Free Base

>  <CAS> (2,429)
57-08-9

>  <URL> (2,429)
http://www.selleckchem.com/products/6-acetamidohexanoic-acid.html

$$$$

csChFnd80/01132616052D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (2,430)
3454

>  <Formula> (2,430)
C9H7NO

>  <MolWeight> (2,430)
145.15798

>  <Cat> (2,430)
S4547

>  <Name> (2,430)
8-Hydroxyquinoline

>  <Synonyms> (2,430)
8-Oxychinolin, 8-Quinolinol, Oxine

>  <Target> (2,430)
Bacterial

>  <Form> (2,430)
Free Base

>  <CAS> (2,430)
148-24-3

>  <URL> (2,430)
http://www.selleckchem.com/products/8-hydroxyquinoline.html

$$$$

csChFnd80/01132616052D

 42 44  0  0  0  0  0  0  0  0999 V2000
    2.2264    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    8.4544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    9.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    6.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1383    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1383    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8637    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3465    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589    9.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9800    5.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    5.9375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    7.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7800    5.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  9  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 30 36  1  0  0  0  0
 11 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (2,431)
3459

>  <Formula> (2,431)
C29H37N7O5S

>  <MolWeight> (2,431)
595.71298

>  <Cat> (2,431)
S5078

>  <Name> (2,431)
Osimertinib mesylate

>  <Synonyms> (2,431)
AZD9291 mesylate

>  <Target> (2,431)
EGFR

>  <Form> (2,431)
mesylate

>  <CAS> (2,431)
1421373-66-1

>  <URL> (2,431)
http://www.selleckchem.com/products/osimertinib-mesylate.html

$$$$

csChFnd80/01132616052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  6  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
M  END
>  <Mol_ID> (2,432)
3461

>  <Formula> (2,432)
C14H14O3

>  <MolWeight> (2,432)
230.25916

>  <Cat> (2,432)
S5177

>  <Name> (2,432)
Naproxen

>  <Synonyms> (2,432)
N/A

>  <Target> (2,432)
COX

>  <Form> (2,432)
Free Base

>  <CAS> (2,432)
22204-53-1

>  <URL> (2,432)
http://www.selleckchem.com/products/naproxen.html

$$$$

csChFnd80/01132616052D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,433)
3465

>  <Formula> (2,433)
C6H10N2O5

>  <MolWeight> (2,433)
190.154

>  <Cat> (2,433)
S5301

>  <Name> (2,433)
Carglumic Acid

>  <Synonyms> (2,433)
Carbamylglutamic acid, Carbamino-L-glutamic acid, Ureidoglutaric acid, N-Carbamylglutamate

>  <Target> (2,433)
CPSase

>  <Form> (2,433)
Free Base

>  <CAS> (2,433)
1188-38-1

>  <URL> (2,433)
http://www.selleckchem.com/products/carglumic-acid.html

$$$$

csChFnd80/01132616052D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.2159    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284    2.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6409    4.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848    4.2158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534    3.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534    2.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848    1.9505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0077    3.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4077    3.0831    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.1078    4.2954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1077    1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5077    1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2077    0.6579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6077    0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3077    1.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6078    3.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2078    3.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5078    4.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3080    4.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7080    4.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6160    5.5426    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  6  7  2  0  0  0  0
 14 15  1  0  0  0  0
  7 12  1  0  0  0  0
 15 16  2  0  0  0  0
  1  2  1  0  0  0  0
 15 17  1  0  0  0  0
 11  8  1  0  0  0  0
 17 18  1  0  0  0  0
  3  4  1  0  0  0  0
 18 19  2  0  0  0  0
  8  9  2  0  0  0  0
 19 20  1  0  0  0  0
  9  6  1  0  0  0  0
 20 21  2  0  0  0  0
 11 12  2  0  0  0  0
 21 22  1  0  0  0  0
  4  5  2  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
  5  1  1  0  0  0  0
 23 24  1  0  0  0  0
  2  3  2  0  0  0  0
 22 25  1  0  0  0  0
  1  6  1  0  0  0  0
 25 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,434)
3468

>  <Formula> (2,434)
C19H17N4NaO2S

>  <MolWeight> (2,434)
388.41865

>  <Cat> (2,434)
S5502

>  <Name> (2,434)
Ilaprazole sodium

>  <Synonyms> (2,434)
IY-81149 sodium

>  <Target> (2,434)
ATPase,Proton Pump

>  <Form> (2,434)
Sodium Salt

>  <CAS> (2,434)
172152-50-0

>  <URL> (2,434)
http://www.selleckchem.com/products/iiaprazole-sodium.html

$$$$

csChFnd80/01132616052D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2645    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    4.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2645    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    5.5915    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    3.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    5.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    4.1978    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    4.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    3.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (2,435)
3469

>  <Formula> (2,435)
C13H12Cl2O4

>  <MolWeight> (2,435)
303.13798

>  <Cat> (2,435)
S5561

>  <Name> (2,435)
Ethacrynic Acid

>  <Synonyms> (2,435)
N/A

>  <Target> (2,435)
Others

>  <Form> (2,435)
Free Base

>  <CAS> (2,435)
58-54-8

>  <URL> (2,435)
http://www.selleckchem.com/products/ethacrynic-acid.html

$$$$

csChFnd80/01132616052D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    5.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    8.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    8.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297    6.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    9.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    9.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0418    5.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    3.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0418    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9910    1.4412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,436)
3472

>  <Formula> (2,436)
C19H24ClNO

>  <MolWeight> (2,436)
317.85296

>  <Cat> (2,436)
S5656

>  <Name> (2,436)
Diphenylpyraline hydrochloride

>  <Synonyms> (2,436)
N/A

>  <Target> (2,436)
Dyes,Histamine Receptor

>  <Form> (2,436)
hydrochloride

>  <CAS> (2,436)
132-18-3

>  <URL> (2,436)
http://www.selleckchem.com/products/diphenylpyraline-hydrochloride.html

$$$$

csChFnd80/01132616052D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.9059    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685    2.4975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989    0.2347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0542    1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7432    3.8177    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565    1.3193    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    1.2552    0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1674    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1487    0.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5797    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2795    3.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2707    1.3538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6765    3.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5793    4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6589    1.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3626    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3711    4.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7539    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7890    4.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,437)
3473

>  <Formula> (2,437)
C17H18N3NaO3S

>  <MolWeight> (2,437)
367.39789

>  <Cat> (2,437)
S5658

>  <Name> (2,437)
Omeprazole Sodium

>  <Synonyms> (2,437)
N/A

>  <Target> (2,437)
P450 (e.g. CYP17),Proton Pump

>  <Form> (2,437)
Sodium Salt

>  <CAS> (2,437)
95510-70-6

>  <URL> (2,437)
http://www.selleckchem.com/products/omeprazole-sodium.html

$$$$

csChFnd80/01132616052D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1783    1.4139    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,438)
3474

>  <Formula> (2,438)
C20H32ClNO2

>  <MolWeight> (2,438)
353.92658

>  <Cat> (2,438)
S5665

>  <Name> (2,438)
Drofenine Hydrochloride

>  <Synonyms> (2,438)
N/A

>  <Target> (2,438)
BChE

>  <Form> (2,438)
hydrochloride

>  <CAS> (2,438)
548-66-3

>  <URL> (2,438)
http://www.selleckchem.com/products/drofenine-hydrochloride.html

$$$$

csChFnd80/01132616052D

 21 20  0  0  0  0  0  0  0  0999 V2000
    7.2935    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    2.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5204    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    4.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    2.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5211    4.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0816    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5063    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    4.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7335    4.9405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    6.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9447    4.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1576    4.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9447    2.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    0.4441    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,439)
3475

>  <Formula> (2,439)
C16H26ClNO3

>  <MolWeight> (2,439)
315.83554

>  <Cat> (2,439)
S5666

>  <Name> (2,439)
Moxisylyte hydrochloride

>  <Synonyms> (2,439)
thymoxamine hydrochloride

>  <Target> (2,439)
Adrenergic Receptor

>  <Form> (2,439)
hydrochloride

>  <CAS> (2,439)
964-52-3

>  <URL> (2,439)
http://www.selleckchem.com/products/moxisylyte-hydrochloride.html

$$$$

csChFnd80/01132616052D

 23 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4586    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.7586    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.7586    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5462    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
  1  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 16 17  1  0  0  0  0
 15 16  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,440)
3476

>  <Formula> (2,440)
C18H24ClNO3

>  <MolWeight> (2,440)
337.84106

>  <Cat> (2,440)
S5669

>  <Name> (2,440)
Isoxsuprine hydrochloride

>  <Synonyms> (2,440)
N/A

>  <Target> (2,440)
Adrenergic Receptor

>  <Form> (2,440)
hydrochloride

>  <CAS> (2,440)
579-56-6

>  <URL> (2,440)
http://www.selleckchem.com/products/isoxsuprine-hydrochloride.html

$$$$

csChFnd80/01132616052D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    6.4294    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,441)
3477

>  <Formula> (2,441)
C16H21Cl2N3

>  <MolWeight> (2,441)
326.26404

>  <Cat> (2,441)
S5670

>  <Name> (2,441)
Chloropyramine hydrochloride

>  <Synonyms> (2,441)
Halopyramine hydrochloride

>  <Target> (2,441)
Histamine Receptor

>  <Form> (2,441)
hydrochloride

>  <CAS> (2,441)
6170-42-9

>  <URL> (2,441)
http://www.selleckchem.com/products/chloropyramine-hydrochloride.html

$$$$

csChFnd80/01132616052D

 37 34  0  0  0  0  0  0  0  0999 V2000
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   12.7929    9.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4301   11.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5805   10.2770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6631   12.3568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5647    7.4771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2796    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8732    2.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7751    6.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2009    6.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 16 19  2  0  0  0  0
 16 20  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 30 31  2  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,442)
3481

>  <Formula> (2,442)
C22H40N2O12S

>  <MolWeight> (2,442)
556.6242

>  <Cat> (2,442)
S5683

>  <Name> (2,442)
Isoproterenol sulfate dihydrate

>  <Synonyms> (2,442)
N/A

>  <Target> (2,442)
Adrenergic Receptor

>  <Form> (2,442)
dihydrate

>  <CAS> (2,442)
299-95-6

>  <URL> (2,442)
http://www.selleckchem.com/products/isoproterenol-sulfate-dihydrate.html

$$$$

csChFnd80/01132616052D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4342    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6594    4.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6394    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6594    5.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108    3.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0774    4.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
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  7 13  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,443)
3482

>  <Formula> (2,443)
C15H14O3

>  <MolWeight> (2,443)
242.26986

>  <Cat> (2,443)
S5684

>  <Name> (2,443)
Lapachol

>  <Synonyms> (2,443)
Tecomin, CI75490, Bethabarra wood, Greenhartin

>  <Target> (2,443)
Antiviral

>  <Form> (2,443)
Free Base

>  <CAS> (2,443)
84-79-7

>  <URL> (2,443)
http://www.selleckchem.com/products/lapachol.html

$$$$

csChFnd80/01132616052D

 19 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507    0.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,444)
3484

>  <Formula> (2,444)
C15H8N2O2

>  <MolWeight> (2,444)
248.23622

>  <Cat> (2,444)
S5686

>  <Name> (2,444)
Tryptanthrin

>  <Synonyms> (2,444)
N/A

>  <Target> (2,444)
Immunology & Inflammation related

>  <Form> (2,444)
Free Base

>  <CAS> (2,444)
13220-57-0

>  <URL> (2,444)
http://www.selleckchem.com/products/tryptanthrin.html

$$$$

csChFnd80/01132616052D

 24 26  0  0  0  0  0  0  0  0999 V2000
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (2,445)
3489

>  <Formula> (2,445)
C16H16N4O2S2

>  <MolWeight> (2,445)
360.45384

>  <Cat> (2,445)
S5696

>  <Name> (2,445)
JNJ0966

>  <Synonyms> (2,445)
N/A

>  <Target> (2,445)
MMP

>  <Form> (2,445)
Free Base

>  <CAS> (2,445)
315705-75-0

>  <URL> (2,445)
http://www.selleckchem.com/products/jnj0966.html

$$$$

csChFnd80/01132616052D

 27 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,446)
3491

>  <Formula> (2,446)
C19H24N2O6

>  <MolWeight> (2,446)
376.40366

>  <Cat> (2,446)
S5698

>  <Name> (2,446)
Ketorolac tromethamine salt

>  <Synonyms> (2,446)
N/A

>  <Target> (2,446)
COX

>  <Form> (2,446)
tromethamine salt

>  <CAS> (2,446)
74103-07-4

>  <URL> (2,446)
http://www.selleckchem.com/products/ketorolac-tromethamine-salt.html

$$$$

csChFnd80/01132616052D

 31 32  0  0  0  0  0  0  0  0999 V2000
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   13.3392    5.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  3  1  0  0  0  0
  4  7  1  0  0  0  0
 16  4  2  0  0  0  0
 21  4  1  0  0  0  0
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 14  6  1  0  0  0  0
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 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 10 14  1  0  0  0  0
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 17 11  1  0  0  0  0
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 12 19  1  0  0  0  0
 22 13  1  0  0  0  0
 14 23  1  1  0  0  0
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 19 25  1  6  0  0  0
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 27 21  1  0  0  0  0
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 29 27  1  0  0  0  0
 15 31  1  1  0  0  0
M  END
>  <Mol_ID> (2,447)
3492

>  <Formula> (2,447)
C23H36O7

>  <MolWeight> (2,447)
424.52774

>  <Cat> (2,447)
S5713

>  <Name> (2,447)
Pravastatin

>  <Synonyms> (2,447)
CS-514

>  <Target> (2,447)
HMG-CoA Reductase

>  <Form> (2,447)
Free Base

>  <CAS> (2,447)
81093-37-0

>  <URL> (2,447)
http://www.selleckchem.com/products/pravastatin.html

$$$$

csChFnd80/01132616052D

 41 44  0  0  0  0  0  0  0  0999 V2000
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 27 32  1  0  0  0  0
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M  END
>  <Mol_ID> (2,448)
3493

>  <Formula> (2,448)
C33H35FN2O5

>  <MolWeight> (2,448)
558.6398032

>  <Cat> (2,448)
S5715

>  <Name> (2,448)
Atorvastatin

>  <Synonyms> (2,448)
N/A

>  <Target> (2,448)
Autophagy,HMG-CoA Reductase

>  <Form> (2,448)
Free Base

>  <CAS> (2,448)
134523-00-5

>  <URL> (2,448)
http://www.selleckchem.com/products/atorvastatin.html

$$$$

csChFnd80/01132616052D

 15 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,449)
3499

>  <Formula> (2,449)
C13H16N2

>  <MolWeight> (2,449)
200.27954

>  <Cat> (2,449)
S5727

>  <Name> (2,449)
Tetryzoline

>  <Synonyms> (2,449)
Tetrahydrozoline

>  <Target> (2,449)
Adrenergic Receptor

>  <Form> (2,449)
Free Base

>  <CAS> (2,449)
84-22-0

>  <URL> (2,449)
http://www.selleckchem.com/products/tetryzoline.html

$$$$

csChFnd80/01132616052D

 18 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,450)
3501

>  <Formula> (2,450)
C12H18N2O4

>  <MolWeight> (2,450)
254.28232

>  <Cat> (2,450)
S5735

>  <Name> (2,450)
Midodrine

>  <Synonyms> (2,450)
N/A

>  <Target> (2,450)
Adrenergic Receptor

>  <Form> (2,450)
Free Base

>  <CAS> (2,450)
42794-76-3

>  <URL> (2,450)
http://www.selleckchem.com/products/midodrine.html

$$$$

csChFnd80/01132616052D

 27 28  0  0  0  0  0  0  0  0999 V2000
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   14.0547    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6853    1.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9853    2.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9221    3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 19  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 27 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,451)
3503

>  <Formula> (2,451)
C20H24Cl2N2O3

>  <MolWeight> (2,451)
411.32216

>  <Cat> (2,451)
S5737

>  <Name> (2,451)
Diclofenac Epolamine

>  <Synonyms> (2,451)
DHEP, DIEP, diclofenac hydroxyethylpyrrolidine

>  <Target> (2,451)
Immunology & Inflammation related

>  <Form> (2,451)
Epolamine

>  <CAS> (2,451)
119623-66-4

>  <URL> (2,451)
http://www.selleckchem.com/products/diclofenac-epolamine.html

$$$$

csChFnd80/01132616052D

 23 27  0  0  0  0  0  0  0  0999 V2000
    4.8496    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2123    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0165    5.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7076    5.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9033    1.5023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  6  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  5  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
 10  2  2  0  0  0  0
 11  4  1  0  0  0  0
 12  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  2  0  0  0  0
 16  7  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 12  1  0  0  0  0
 20 18  1  0  0  0  0
  6  3  1  0  0  0  0
 14  8  1  0  0  0  0
 20 12  1  0  0  0  0
 19 17  2  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 11  1  0  0  0  0
  7 23  1  6  0  0  0
M  END
>  <Mol_ID> (2,452)
3505

>  <Formula> (2,452)
C19H24N2O

>  <MolWeight> (2,452)
296.40666

>  <Cat> (2,452)
S5740

>  <Name> (2,452)
Palonosetron

>  <Synonyms> (2,452)
RS25259, RS 25259 197

>  <Target> (2,452)
5-HT Receptor

>  <Form> (2,452)
Free Base

>  <CAS> (2,452)
135729-61-2

>  <URL> (2,452)
http://www.selleckchem.com/products/palonosetron.html

$$$$

csChFnd80/01132616052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6556    2.7735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8764    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937    2.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    2.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552    4.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,453)
3512

>  <Formula> (2,453)
C17H19ClN2S

>  <MolWeight> (2,453)
318.86416

>  <Cat> (2,453)
S5749

>  <Name> (2,453)
Chlorpromazine

>  <Synonyms> (2,453)
CPZ

>  <Target> (2,453)
5-HT Receptor,Dopamine Receptor,Potassium Channel,Sodium Channel

>  <Form> (2,453)
Free Base

>  <CAS> (2,453)
50-53-3

>  <URL> (2,453)
http://www.selleckchem.com/products/chlorpromazine.html

$$$$

csChFnd80/01132616052D

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.9900    0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3214    0.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    2.3687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618    1.5035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4312    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4944    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6408    4.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081    5.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293    5.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829    3.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8312    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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  5 13  1  0  0  0  0
  8 13  2  0  0  0  0
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 14 17  1  0  0  0  0
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 10 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 19 28  2  0  0  0  0
 23 28  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  2  0  0  0  0
 17 29  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,454)
3515

>  <Formula> (2,454)
C24H19FN2O3

>  <MolWeight> (2,454)
402.4176632

>  <Cat> (2,454)
S5753

>  <Name> (2,454)
Setipiprant (ACT-129968)

>  <Synonyms> (2,454)
KYTH-105

>  <Target> (2,454)
Prostaglandin Receptor

>  <Form> (2,454)
Free Base

>  <CAS> (2,454)
866460-33-5

>  <URL> (2,454)
http://www.selleckchem.com/products/act-129968-setipiprant.html

$$$$

csChFnd80/01132616052D

 31 33  0  0  0  0  0  0  0  0999 V2000
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  8 12  1  0  0  0  0
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 11 17  1  0  0  0  0
  6  8  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 22 25  1  0  0  0  0
  4 22  1  0  0  0  0
  2  6  1  0  0  0  0
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M  END
>  <Mol_ID> (2,455)
3516

>  <Formula> (2,455)
C16H20N7O6PS

>  <MolWeight> (2,455)
469.412061

>  <Cat> (2,455)
S5754

>  <Name> (2,455)
Baricitinib phosphate

>  <Synonyms> (2,455)
INCB-028050 phosphate, LY-3009104 phosphate

>  <Target> (2,455)
COVID-19,JAK

>  <Form> (2,455)
phosphate

>  <CAS> (2,455)
1187595-84-1

>  <URL> (2,455)
http://www.selleckchem.com/products/baricitinib-phosphate.html

$$$$

csChFnd80/01132616052D

 13 12  0  0  0  0  0  0  0  0999 V2000
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  1  4  1  0  0  0  0
  1  3  1  0  0  0  0
  1  2  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  7  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,456)
3523

>  <Formula> (2,456)
C6H8O7

>  <MolWeight> (2,456)
192.12352

>  <Cat> (2,456)
S5761

>  <Name> (2,456)
Citric acid

>  <Synonyms> (2,456)
N/A

>  <Target> (2,456)
Others

>  <Form> (2,456)
Free Base

>  <CAS> (2,456)
77-92-9

>  <URL> (2,456)
http://www.selleckchem.com/products/citric-acid.html

$$$$

csChFnd80/01132616052D

 27 31  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
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 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,457)
3526

>  <Formula> (2,457)
C22H21N3O2

>  <MolWeight> (2,457)
359.42104

>  <Cat> (2,457)
S5764

>  <Name> (2,457)
YM 90709

>  <Synonyms> (2,457)
N/A

>  <Target> (2,457)
IL Receptor,Interleukins

>  <Form> (2,457)
Free Base

>  <CAS> (2,457)
163769-88-8

>  <URL> (2,457)
http://www.selleckchem.com/products/ym-90709.html

$$$$

csChFnd80/01132616052D

 39 39  0  0  0  0  0  0  0  0999 V2000
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   19.3897    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3275    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6389    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9648    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  5  1  0  0  0  0
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 31 33  1  0  0  0  0
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M  END
>  <Mol_ID> (2,458)
3529

>  <Formula> (2,458)
C30H53N3O6

>  <MolWeight> (2,458)
551.75832

>  <Cat> (2,458)
S5767

>  <Name> (2,458)
Aliskiren

>  <Synonyms> (2,458)
CGP 60536

>  <Target> (2,458)
RAAS

>  <Form> (2,458)
Free Base

>  <CAS> (2,458)
173334-57-1

>  <URL> (2,458)
http://www.selleckchem.com/products/aliskiren.html

$$$$

csChFnd80/01132616052D

 10  9  0  0  0  0  0  0  0  0999 V2000
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    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
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  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,459)
3532

>  <Formula> (2,459)
C6H11NOS2

>  <MolWeight> (2,459)
177.28764

>  <Cat> (2,459)
S5771

>  <Name> (2,459)
Sulforaphane

>  <Synonyms> (2,459)
N/A

>  <Target> (2,459)
HDAC,Heme Oxygenase,NF-¦ÊB,Nrf2,ROS

>  <Form> (2,459)
Free Base

>  <CAS> (2,459)
4478-93-7

>  <URL> (2,459)
http://www.selleckchem.com/products/sulforaphane.html

$$$$

csChFnd80/01132616052D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,460)
3533

>  <Formula> (2,460)
C17H13N3O2

>  <MolWeight> (2,460)
291.30402

>  <Cat> (2,460)
S5772

>  <Name> (2,460)
AS-8351

>  <Synonyms> (2,460)
N/A

>  <Target> (2,460)
Histone Demethylase

>  <Form> (2,460)
Free Base

>  <CAS> (2,460)
796-42-9

>  <URL> (2,460)
http://www.selleckchem.com/products/as-8351.html

$$$$

csChFnd80/01132616052D

 29 30  0  0  0  0  0  0  0  0999 V2000
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 21 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,461)
3535

>  <Formula> (2,461)
C17H10F9NO2

>  <MolWeight> (2,461)
431.2524288

>  <Cat> (2,461)
S5775

>  <Name> (2,461)
SR1078

>  <Synonyms> (2,461)
N/A

>  <Target> (2,461)
ROR

>  <Form> (2,461)
Free Base

>  <CAS> (2,461)
1246525-60-9

>  <URL> (2,461)
http://www.selleckchem.com/products/sr1078.html

$$$$

csChFnd80/01132616052D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,462)
3539

>  <Formula> (2,462)
C19H21N5O4

>  <MolWeight> (2,462)
383.40114

>  <Cat> (2,462)
S5780

>  <Name> (2,462)
Prazosin

>  <Synonyms> (2,462)
N/A

>  <Target> (2,462)
Adrenergic Receptor

>  <Form> (2,462)
Free Base

>  <CAS> (2,462)
19216-56-9

>  <URL> (2,462)
http://www.selleckchem.com/products/prazosin.html

$$$$

csChFnd80/01132616052D

 34 38  0  0  0  0  0  0  0  0999 V2000
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   10.3296    5.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1079    7.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6819    4.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8512    8.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,463)
3540

>  <Formula> (2,463)
C28H27NO4S

>  <MolWeight> (2,463)
473.58328

>  <Cat> (2,463)
S5781

>  <Name> (2,463)
Raloxifene

>  <Synonyms> (2,463)
Keoxifene, Pharoxifene, LY-139481, LY-156758, CCRIS-7129

>  <Target> (2,463)
Estrogen/progestogen Receptor

>  <Form> (2,463)
Free Base

>  <CAS> (2,463)
84449-90-1

>  <URL> (2,463)
http://www.selleckchem.com/products/raloxifene.html

$$$$

csChFnd80/01132616052D

 39 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,464)
3544

>  <Formula> (2,464)
C31H44N2O5S

>  <MolWeight> (2,464)
556.75646

>  <Cat> (2,464)
S5787

>  <Name> (2,464)
Dronedarone

>  <Synonyms> (2,464)
SR33589

>  <Target> (2,464)
Adrenergic Receptor

>  <Form> (2,464)
Free Base

>  <CAS> (2,464)
141626-36-0

>  <URL> (2,464)
http://www.selleckchem.com/products/dronedarone.html

$$$$

csChFnd80/01132616052D

 20 22  0  0  0  0  0  0  0  0999 V2000
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 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,465)
3545

>  <Formula> (2,465)
C16H17BrN2S

>  <MolWeight> (2,465)
349.28858

>  <Cat> (2,465)
S5791

>  <Name> (2,465)
Cyclic Pifithrin-¦Á hydrobromide

>  <Synonyms> (2,465)
N/A

>  <Target> (2,465)
p53

>  <Form> (2,465)
hydrobromide

>  <CAS> (2,465)
511296-88-1

>  <URL> (2,465)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

$$$$

csChFnd80/01132616052D

 28 31  0  0  0  0  0  0  0  0999 V2000
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 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,466)
3546

>  <Formula> (2,466)
C22H21ClN2O3

>  <MolWeight> (2,466)
396.86674

>  <Cat> (2,466)
S5792

>  <Name> (2,466)
CID 2011756

>  <Synonyms> (2,466)
N/A

>  <Target> (2,466)
PKD

>  <Form> (2,466)
Free Base

>  <CAS> (2,466)
638156-11-3

>  <URL> (2,466)
http://www.selleckchem.com/products/cid-2011756.html

$$$$

csChFnd80/01132616052D

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15  1  2  0  0  0  0
  5  2  2  0  0  0  0
 19  2  1  0  0  0  0
  3  9  2  0  0  0  0
  4  3  1  0  0  0  0
  6  3  1  0  0  0  0
 14  4  1  0  0  0  0
 10  5  1  0  0  0  0
 13  5  1  0  0  0  0
  6 11  2  0  0  0  0
  8  6  1  0  0  0  0
 12  7  1  0  0  0  0
 21  8  1  0  0  0  0
 22  8  1  0  0  0  0
 14  8  1  0  0  0  0
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 18 10  1  0  0  0  0
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M  END
>  <Mol_ID> (2,467)
3547

>  <Formula> (2,467)
C22H23N5O

>  <MolWeight> (2,467)
373.45092

>  <Cat> (2,467)
S5793

>  <Name> (2,467)
Motesanib (AMG-706)

>  <Synonyms> (2,467)
N/A

>  <Target> (2,467)
VEGFR

>  <Form> (2,467)
Free Base

>  <CAS> (2,467)
453562-69-1

>  <URL> (2,467)
http://www.selleckchem.com/products/motesanib-amg-706.html

$$$$

csChFnd80/01132616052D

 37 40  0  0  0  0  0  0  0  0999 V2000
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    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  6  0  0  0
 17 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
  8 28  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  1  0  0  0
 21 30  2  0  0  0  0
 12 31  1  6  0  0  0
  6 32  1  6  0  0  0
 10 33  1  1  0  0  0
  2 21  1  0  0  0  0
 13 34  1  1  0  0  0
 27 35  1  6  0  0  0
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M  END
>  <Mol_ID> (2,468)
3548

>  <Formula> (2,468)
C26H43NO5

>  <MolWeight> (2,468)
449.62332

>  <Cat> (2,468)
S5794

>  <Name> (2,468)
Glycochenodeoxycholic acid

>  <Synonyms> (2,468)
Glycochenodeoxycholate, Chenodeoxycholylglycine, Glycine chenodeoxycholate

>  <Target> (2,468)
Others

>  <Form> (2,468)
Free Base

>  <CAS> (2,468)
640-79-9

>  <URL> (2,468)
http://www.selleckchem.com/products/glycochenodeoxycholic-acid.html

$$$$

csChFnd80/01132616052D

 13 14  0  0  0  0  0  0  0  0999 V2000
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    7.4312    2.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  5  7  1  0  0  0  0
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  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  3  0  0  0  0
M  END
>  <Mol_ID> (2,469)
3549

>  <Formula> (2,469)
C12H13N

>  <MolWeight> (2,469)
171.23832

>  <Cat> (2,469)
S5795

>  <Name> (2,469)
Rasagiline

>  <Synonyms> (2,469)
TVP-1012

>  <Target> (2,469)
MAO

>  <Form> (2,469)
Free Base

>  <CAS> (2,469)
136236-51-6

>  <URL> (2,469)
http://www.selleckchem.com/products/rasagiline.html

$$$$

csChFnd80/01132616052D

 21 23  0  0  0  0  0  0  0  0999 V2000
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   11.0308    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
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 13 14  1  0  0  0  0
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 13 17  1  0  0  0  0
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 20 21  1  0  0  0  0
 17 21  2  0  0  0  0
 16 18  2  0  0  0  0
 12 19  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,470)
3550

>  <Formula> (2,470)
C15H11Cl2NO3

>  <MolWeight> (2,470)
324.15874

>  <Cat> (2,470)
S5800

>  <Name> (2,470)
Alda 1

>  <Synonyms> (2,470)
N/A

>  <Target> (2,470)
Dehydrogenase

>  <Form> (2,470)
Free Base

>  <CAS> (2,470)
349438-38-6

>  <URL> (2,470)
http://www.selleckchem.com/products/alda-1.html

$$$$

csChFnd80/01132616052D

 19 18  0  0  0  0  0  0  0  0999 V2000
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  3  7  1  0  0  0  0
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  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
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 13 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,471)
3551

>  <Formula> (2,471)
C15H24ClNO2

>  <MolWeight> (2,471)
285.80956

>  <Cat> (2,471)
S5802

>  <Name> (2,471)
Alprenolol hydrochloride

>  <Synonyms> (2,471)
N/A

>  <Target> (2,471)
Adrenergic Receptor

>  <Form> (2,471)
Hydrochloride

>  <CAS> (2,471)
13707-88-5

>  <URL> (2,471)
http://www.selleckchem.com/products/alprenolol-hydrochloride.html

$$$$

csChFnd80/01132616052D

 25 27  0  0  0  0  0  0  0  0999 V2000
   13.3472    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 20  1  0  0  0  0
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 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,472)
3555

>  <Formula> (2,472)
C20H26N2O3

>  <MolWeight> (2,472)
342.43204

>  <Cat> (2,472)
S5806

>  <Name> (2,472)
Cilostamide

>  <Synonyms> (2,472)
OPC 3689

>  <Target> (2,472)
PDE

>  <Form> (2,472)
Free Base

>  <CAS> (2,472)
68550-75-4

>  <URL> (2,472)
http://www.selleckchem.com/products/cilostamide.html

$$$$

csChFnd80/01132616052D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  5  7  1  0  0  0  0
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M  END
>  <Mol_ID> (2,473)
3556

>  <Formula> (2,473)
C20H18N2O4S

>  <MolWeight> (2,473)
382.43292

>  <Cat> (2,473)
S5807

>  <Name> (2,473)
HMN-176

>  <Synonyms> (2,473)
N/A

>  <Target> (2,473)
PLK

>  <Form> (2,473)
Free Base

>  <CAS> (2,473)
173529-10-7

>  <URL> (2,473)
http://www.selleckchem.com/products/hmn-176.html

$$$$

csChFnd80/01132616052D

 44 48  0  0  0  0  0  0  0  0999 V2000
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    7.9449    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8507    8.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    8.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2757    8.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2757   10.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632   11.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8507   10.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6382   11.0659    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    6.8659    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  4  5  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  2  0  0  0  0
 13 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 30 31  1  0  0  0  0
 27 30  1  0  0  0  0
 18 24  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 32 33  1  0  0  0  0
 19 32  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 37 42  2  0  0  0  0
 42 43  1  0  0  0  0
 38 44  1  0  0  0  0
 36 37  1  0  0  0  0
 14 36  1  0  0  0  0
 10 20  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,474)
3557

>  <Formula> (2,474)
C29H27F2N7O5S

>  <MolWeight> (2,474)
623.6303864

>  <Cat> (2,474)
S5808

>  <Name> (2,474)
Relugolix

>  <Synonyms> (2,474)
RVT-601, TAK-385

>  <Target> (2,474)
GNRH Receptor

>  <Form> (2,474)
Free Base

>  <CAS> (2,474)
737789-87-6

>  <URL> (2,474)
http://www.selleckchem.com/products/relugolix.html

$$$$

csChFnd80/01132616052D

 10  8  0  0  0  0  0  0  0  0999 V2000
    1.2110    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    1.8955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    1.8955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    3.9955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  1  9  3  0  0  0  0
M  END
>  <Mol_ID> (2,475)
3559

>  <Formula> (2,475)
C5H10ClN3S

>  <MolWeight> (2,475)
179.671

>  <Cat> (2,475)
S5811

>  <Name> (2,475)
Kevetrin hydrochloride

>  <Synonyms> (2,475)
Thioureidobutyronitrile HCl

>  <Target> (2,475)
p53

>  <Form> (2,475)
hydrochloride

>  <CAS> (2,475)
66592-89-0

>  <URL> (2,475)
http://www.selleckchem.com/products/kevetrin-hydrochloride.html

$$$$

csChFnd80/01132616052D

 29 29  0  0  0  0  0  0  0  0999 V2000
   19.8011    2.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5887    3.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    2.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1638    3.4350    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.9514    4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8638    4.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4638    2.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8117    2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0119    2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1242    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  2  0  0  0  0
 17 18  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (2,476)
3560

>  <Formula> (2,476)
C22H28ClNO5

>  <MolWeight> (2,476)
421.91442

>  <Cat> (2,476)
S5812

>  <Name> (2,476)
Choline Fenofibrate

>  <Synonyms> (2,476)
ABT-335

>  <Target> (2,476)
PPAR

>  <Form> (2,476)
Free Base

>  <CAS> (2,476)
856676-23-8

>  <URL> (2,476)
http://www.selleckchem.com/products/choline-fenofibrate.html

$$$$

csChFnd80/01132616052D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.7986    3.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    2.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992    3.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986    4.8489    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014    1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    2.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    6.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856    4.1486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105    5.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2014    1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    3.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003    2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3992    1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1001    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0983    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,477)
3561

>  <Formula> (2,477)
C12H17N3O3S

>  <MolWeight> (2,477)
283.34668

>  <Cat> (2,477)
S5814

>  <Name> (2,477)
cariporide

>  <Synonyms> (2,477)
HOE-642

>  <Target> (2,477)
Sodium Channel

>  <Form> (2,477)
Free Base

>  <CAS> (2,477)
159138-80-4

>  <URL> (2,477)
http://www.selleckchem.com/products/cariporide.html

$$$$

csChFnd80/01132616052D

 29 31  0  0  0  0  0  0  0  0999 V2000
    7.3030    3.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3030    1.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    1.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    1.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    3.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0888    4.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6931    4.5314    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5930    3.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7932    5.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7656    5.4313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3755    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754    2.1449    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4479    0.1726    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4755    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7222    3.9935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6500    3.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3264    3.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0812    4.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1523    5.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4719    5.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3515    5.2518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    6.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    6.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  2 11  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 10 18  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 21 24  1  0  0  0  0
  5 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,478)
3562

>  <Formula> (2,478)
C18H19F3N2O4S2

>  <MolWeight> (2,478)
448.4796696

>  <Cat> (2,478)
S5815

>  <Name> (2,478)
WAY-316606

>  <Synonyms> (2,478)
N/A

>  <Target> (2,478)
SFRP,Wnt/beta-catenin

>  <Form> (2,478)
Free Base

>  <CAS> (2,478)
915759-45-4

>  <URL> (2,478)
http://www.selleckchem.com/products/way-316606.html

$$$$

csChFnd80/01132616052D

 28 30  0  0  0  0  0  0  0  0999 V2000
   11.7908    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3815    2.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8605    0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8960    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1098    0.6977    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7002    3.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2384    4.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0714    2.9054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839    3.3975    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8923    4.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    4.6059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4755    2.6998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671    3.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5332    1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671    4.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545    5.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    4.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    3.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4252    4.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545    1.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461    0.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    5.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2126    2.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
  9 12  1  0  0  0  0
  2  9  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,479)
3564

>  <Formula> (2,479)
C19H18N2O5S2

>  <MolWeight> (2,479)
418.48662

>  <Cat> (2,479)
S5817

>  <Name> (2,479)
GSK0660

>  <Synonyms> (2,479)
N/A

>  <Target> (2,479)
PPAR

>  <Form> (2,479)
Free Base

>  <CAS> (2,479)
1014691-61-2

>  <URL> (2,479)
http://www.selleckchem.com/products/gsk0660.html

$$$$

csChFnd80/01132616052D

 30 34  0  0  0  0  0  0  0  0999 V2000
    8.3150    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8901    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0404    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2528    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1648    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  4 11  2  0  0  0  0
 12 13  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 15 23  1  0  0  0  0
 18 23  2  0  0  0  0
 14 22  1  0  0  0  0
 12 14  1  0  0  0  0
  2 12  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
  3 24  1  0  0  0  0
  7 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,480)
3565

>  <Formula> (2,480)
C21H16FN7O

>  <MolWeight> (2,480)
401.3964432

>  <Cat> (2,480)
S5818

>  <Name> (2,480)
acalisib (GS-9820)

>  <Synonyms> (2,480)
CAL-120

>  <Target> (2,480)
PI3K

>  <Form> (2,480)
Free Base

>  <CAS> (2,480)
870281-34-8

>  <URL> (2,480)
http://www.selleckchem.com/products/acalisib-gs-9820.html

$$$$

csChFnd80/01132616052D

 20 19  0  0  0  0  0  0  0  0999 V2000
    8.4765    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9023    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1178    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1178    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3334    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3281    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1178    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    6.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9023    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4765    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,481)
3567

>  <Formula> (2,481)
C18H32O2

>  <MolWeight> (2,481)
280.44548

>  <Cat> (2,481)
S5821

>  <Name> (2,481)
Linoleic acid

>  <Synonyms> (2,481)
9,12-octadecadienoic acid

>  <Target> (2,481)
Others

>  <Form> (2,481)
Free Base

>  <CAS> (2,481)
60-33-3

>  <URL> (2,481)
http://www.selleckchem.com/products/linoleic-acid.html

$$$$

csChFnd80/01132616052D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2744    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,482)
3602

>  <Formula> (2,482)
C7H16N2O

>  <MolWeight> (2,482)
144.21474

>  <Cat> (2,482)
S6187

>  <Name> (2,482)
N-(5-Aminopentyl)acetamide

>  <Synonyms> (2,482)
Monoacetylcadaverine, N-Acetylcadaverine

>  <Target> (2,482)
Others

>  <Form> (2,482)
free base

>  <CAS> (2,482)
32343-73-0

>  <URL> (2,482)
http://www.selleck.cn/products/n-aminopentyl-acetamide.html

$$$$

csChFnd80/01132616052D

 19 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,483)
3606

>  <Formula> (2,483)
C16H12N2O

>  <MolWeight> (2,483)
248.27928

>  <Cat> (2,483)
S6191

>  <Name> (2,483)
Sudan I

>  <Synonyms> (2,483)
C.I. Solvent Yellow 14

>  <Target> (2,483)
Dyes

>  <Form> (2,483)
free base

>  <CAS> (2,483)
842-07-9

>  <URL> (2,483)
http://www.selleck.cn/products/sudan-i.html

$$$$

csChFnd80/01132616052D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,484)
3609

>  <Formula> (2,484)
C4H8S

>  <MolWeight> (2,484)
88.17132

>  <Cat> (2,484)
S6204

>  <Name> (2,484)
Allyl Methyl Sulfide

>  <Synonyms> (2,484)
3-Methylthio-1-propene

>  <Target> (2,484)
Others

>  <Form> (2,484)
free base

>  <CAS> (2,484)
10152-76-8

>  <URL> (2,484)
http://www.selleck.cn/products/allyl-methyl-sulfide.html

$$$$

csChFnd80/01132616052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.8090    3.7858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8090    2.3673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3952    3.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    5.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092    1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    5.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9241    5.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133    0.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7743    4.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7341    2.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8995    3.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1742    4.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1090    1.1549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 16  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,485)
3664

>  <Formula> (2,485)
C15H24

>  <MolWeight> (2,485)
204.35106

>  <Cat> (2,485)
S6058

>  <Name> (2,485)
¦Â-Caryophyllene

>  <Synonyms> (2,485)
N/A

>  <Target> (2,485)
Immunology & Inflammation related

>  <Form> (2,485)
free base

>  <CAS> (2,485)
87-44-5

>  <URL> (2,485)
http://www.selleck.cn/products/caryophyllene.html

$$$$

csChFnd80/01132616052D

 35 37  0  0  0  0  0  0  0  0999 V2000
    7.2678    2.7959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2678    4.2104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4892    2.1008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0501    2.1008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0501    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4892    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2678    5.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6927    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4892    0.7008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    2.7959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0501    0.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    4.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0501    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6932    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4892    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9051    2.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.1008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6361    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9057    4.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    4.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1188    4.2092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9057    6.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2678    1.3959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    1.3959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7085    2.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  1  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 14  2  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  1  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
 22 24  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,486)
3670

>  <Formula> (2,486)
C22H26N2O9

>  <MolWeight> (2,486)
462.44984

>  <Cat> (2,486)
S6068

>  <Name> (2,486)
Doxycycline monohydrate

>  <Synonyms> (2,486)
N/A

>  <Target> (2,486)
Antibiotics

>  <Form> (2,486)
monohydrate

>  <CAS> (2,486)
17086-28-1

>  <URL> (2,486)
http://www.selleck.cn/products/doxycycline-monohydrate.html

$$$$

csChFnd80/01132616052D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.9000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 15 18  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,487)
3674

>  <Formula> (2,487)
C14H11Cl2NO2

>  <MolWeight> (2,487)
296.14864

>  <Cat> (2,487)
S6073

>  <Name> (2,487)
Diclofenac acid

>  <Synonyms> (2,487)
N/A

>  <Target> (2,487)
COX,Immunology & Inflammation related

>  <Form> (2,487)
free base

>  <CAS> (2,487)
15307-86-5

>  <URL> (2,487)
http://www.selleck.cn/products/diclofenac-acid.html

$$$$

csChFnd80/01132616052D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,488)
3685

>  <Formula> (2,488)
C10H7NO2

>  <MolWeight> (2,488)
173.16808

>  <Cat> (2,488)
S6095

>  <Name> (2,488)
Quinoline-4-carboxylic acid

>  <Synonyms> (2,488)
4-Carboxyquinoline

>  <Target> (2,488)
Others

>  <Form> (2,488)
free base

>  <CAS> (2,488)
486-74-8

>  <URL> (2,488)
http://www.selleck.cn/products/quinoline-4-carboxylic-acid.html

$$$$

csChFnd80/01132616052D

 18 17  0  0  0  0  0  0  0  0999 V2000
    7.2791    2.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791    4.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    4.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    4.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729    2.0854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    6.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    7.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    4.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    4.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    4.9186    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121    3.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117    6.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4984    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840    4.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819    7.0150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  3  7  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 11  1  0  0  0  0
  9 10  1  0  0  0  0
  4  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  7 17  1  0  0  0  0
A   18
xH2O
M  END
>  <Mol_ID> (2,489)
3699

>  <Formula> (2,489)
C8H10NO6PR

>  <MolWeight> (2,489)
247.141861

>  <Cat> (2,489)
S6115

>  <Name> (2,489)
Pyridoxal 5¡ä-phosphate hydrate

>  <Synonyms> (2,489)
pyridoxal phosphate, Vitamin B6 phosphate, PAL-P, PLP

>  <Target> (2,489)
DNA/RNA Synthesis

>  <Form> (2,489)
hydrate

>  <CAS> (2,489)
853645-22-4

>  <URL> (2,489)
http://www.selleck.cn/products/pyridoxal-5-phosphate-hydrate.html

$$$$

csChFnd80/01132616052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.2786    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2725    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725    3.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5880    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,490)
3700

>  <Formula> (2,490)
C10H18O

>  <MolWeight> (2,490)
154.24932

>  <Cat> (2,490)
S6118

>  <Name> (2,490)
Terpinen-4-ol

>  <Synonyms> (2,490)
N/A

>  <Target> (2,490)
Fungal

>  <Form> (2,490)
free base

>  <CAS> (2,490)
562-74-3

>  <URL> (2,490)
http://www.selleck.cn/products/terpinen-4-ol.html

$$$$

csChFnd80/01132616052D

  9  8  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,491)
3712

>  <Formula> (2,491)
C4H8N2O3

>  <MolWeight> (2,491)
132.11792

>  <Cat> (2,491)
S6143

>  <Name> (2,491)
Ureidopropionic acid

>  <Synonyms> (2,491)
N/A

>  <Target> (2,491)
Others

>  <Form> (2,491)
free base

>  <CAS> (2,491)
462-88-4

>  <URL> (2,491)
http://www.selleck.cn/products/ureidopropionic-acid.html

$$$$

csChFnd80/01132616052D

 20 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,492)
3715

>  <Formula> (2,492)
C16H30O4

>  <MolWeight> (2,492)
286.407

>  <Cat> (2,492)
S6147

>  <Name> (2,492)
Hexadecanedioic acid

>  <Synonyms> (2,492)
Thapsic acid, Hexadecanedioate, Palmitic acid

>  <Target> (2,492)
Others

>  <Form> (2,492)
free base

>  <CAS> (2,492)
505-54-4

>  <URL> (2,492)
http://www.selleck.cn/products/hexadecanedioic-acid.html

$$$$

csChFnd80/01132616052D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    3.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    1.4004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    2.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,493)
3732

>  <Formula> (2,493)
C6H5NO2

>  <MolWeight> (2,493)
123.1094

>  <Cat> (2,493)
S6249

>  <Name> (2,493)
Picolinic acid (PCL 016)

>  <Synonyms> (2,493)
N/A

>  <Target> (2,493)
Immunology & Inflammation related

>  <Form> (2,493)
free base

>  <CAS> (2,493)
98-98-6

>  <URL> (2,493)
http://www.selleck.cn/products/picolinic-acid-pcl-016.html

$$$$

csChFnd80/01132616052D

 42 41  0  0  0  0  0  0  0  0999 V2000
   16.9741    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    6.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    4.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    6.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    7.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    6.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    7.5807    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6807    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.9040    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3247    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1165    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4978    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7102    0.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9184    0.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7102    2.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 13 14  1  0  0  0  0
  1  7  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
 31 34  1  0  0  0  0
 27 28  1  0  0  0  0
  6 21  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
M  END
>  <Mol_ID> (2,494)
3765

>  <Formula> (2,494)
C26H38Cl2N10O4

>  <MolWeight> (2,494)
625.55052

>  <Cat> (2,494)
S6288

>  <Name> (2,494)
Chlorhexidine diacetate

>  <Synonyms> (2,494)
Hibitane diacetate

>  <Target> (2,494)
Anti-infection

>  <Form> (2,494)
diacetate

>  <CAS> (2,494)
56-95-1

>  <URL> (2,494)
http://www.selleck.cn/products/chlorhexidine-diacetate.html

$$$$

csChFnd80/01132616052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2254    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    2.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0065    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    2.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8533    2.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154    4.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403    4.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  2  7  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,495)
3769

>  <Formula> (2,495)
C8H8O3

>  <MolWeight> (2,495)
152.14732

>  <Cat> (2,495)
S6295

>  <Name> (2,495)
2-Methoxybenzoic acid

>  <Synonyms> (2,495)
o-Anisic acid

>  <Target> (2,495)
Others

>  <Form> (2,495)
free base

>  <CAS> (2,495)
579-75-9

>  <URL> (2,495)
http://www.selleck.cn/products/2-methoxybenzoic-acid.html

$$$$

csChFnd80/01132616052D

  7  6  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,496)
3796

>  <Formula> (2,496)
C4H8O2S

>  <MolWeight> (2,496)
120.17012

>  <Cat> (2,496)
S6341

>  <Name> (2,496)
3-(Methylthio)propionic acid

>  <Synonyms> (2,496)
3-methylthiopropionate, 4-Thiapentanoic acid, 3-Methylsulfanylpropionic acid

>  <Target> (2,496)
Others

>  <Form> (2,496)
free base

>  <CAS> (2,496)
646-01-5

>  <URL> (2,496)
http://www.selleck.cn/products/methylthio-propionic-acid.html

$$$$

csChFnd80/01132616052D

 37 39  0  0  0  0  0  0  0  0999 V2000
    7.2610    3.5085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0706    2.8056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2610    4.9085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5987    3.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.5085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5987    5.3336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0365    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5612    6.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3864    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    2.8056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8348    4.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3005    0.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0577    6.6543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6560    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4542    3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4238    6.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1337    7.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356    2.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8469    8.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1854    8.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    9.8589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    7.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0084   10.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4630   11.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5731   12.4652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8300   11.6699    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2836    2.1199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    4.2056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689    2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1263   11.7055    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 34  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 35  1  6  0  0  0
  6 13  1  0  0  0  0
  6 14  1  6  0  0  0
  7 15  1  0  0  0  0
  7 10  1  1  0  0  0
  8 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 13 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 16 21  1  0  0  0  0
 16 36  1  1  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,497)
3804

>  <Formula> (2,497)
C26H42NNaO5

>  <MolWeight> (2,497)
471.60515

>  <Cat> (2,497)
S6355

>  <Name> (2,497)
Glycochenodeoxycholic acid sodium salt

>  <Synonyms> (2,497)
N/A

>  <Target> (2,497)
Others

>  <Form> (2,497)
sodium salt

>  <CAS> (2,497)
16564-43-5

>  <URL> (2,497)
http://www.selleck.cn/products/glycochenodeoxycholic-acid-sodium-salt.html

$$$$

csChFnd80/01132616052D

 38 43  0  0  0  0  0  0  0  0999 V2000
    4.6406    7.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    5.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    6.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 15  1  0  0  0  0
 18 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
>  <Mol_ID> (2,498)
3807

>  <Formula> (2,498)
C25H23FN8O2S2

>  <MolWeight> (2,498)
550.6309232

>  <Cat> (2,498)
S7564

>  <Name> (2,498)
SAR125844

>  <Synonyms> (2,498)
N/A

>  <Target> (2,498)
c-Met

>  <Form> (2,498)
free base

>  <CAS> (2,498)
1116743-46-4

>  <URL> (2,498)
http://www.selleck.cn/products/sar125844.html

$$$$

csChFnd80/01132616052D

 27 30  0  0  0  0  0  0  0  0999 V2000
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    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0179    1.0772    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,499)
3808

>  <Formula> (2,499)
C21H19ClNO4+

>  <MolWeight> (2,499)
384.83286

>  <Cat> (2,499)
S1292

>  <Name> (2,499)
Chelerythrine Chloride (NSC 646662)

>  <Synonyms> (2,499)
Broussonpapyrine chloride

>  <Target> (2,499)
PKC

>  <Form> (2,499)
Chloride

>  <CAS> (2,499)
3895-92-9

>  <URL> (2,499)
http://www.selleck.cn/products/Chelerythrine-chloride.html

$$$$

csChFnd80/01132616052D

 22 22  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  1  0  0  0  0
  8 18  1  6  0  0  0
  9 19  1  6  0  0  0
 12 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,500)
3809

>  <Formula> (2,500)
C16H24N2O4

>  <MolWeight> (2,500)
308.37276

>  <Cat> (2,500)
S1591

>  <Name> (2,500)
Bestatin (NK421)

>  <Synonyms> (2,500)
Ubenimex,NK421

>  <Target> (2,500)
Immunology & Inflammation related

>  <Form> (2,500)
Free Base

>  <CAS> (2,500)
58970-76-6

>  <URL> (2,500)
http://www.selleck.cn/products/Ubenimex(Bestatin).html

$$$$

csChFnd80/01132616052D

 11  9  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,501)
3811

>  <Formula> (2,501)
C7H16ClNO2

>  <MolWeight> (2,501)
181.66044

>  <Cat> (2,501)
S1805

>  <Name> (2,501)
Acetylcholine Chloride

>  <Synonyms> (2,501)
ACh chloride

>  <Target> (2,501)
AChR

>  <Form> (2,501)
Chloride

>  <CAS> (2,501)
60-31-1

>  <URL> (2,501)
http://www.selleck.cn/products/Acetylcholine-chloride.html

$$$$

csChFnd80/01132616052D

 16 16  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,502)
3812

>  <Formula> (2,502)
C12H15ClO3

>  <MolWeight> (2,502)
242.6987

>  <Cat> (2,502)
S1820

>  <Name> (2,502)
Clofibrate

>  <Target> (2,502)
Others

>  <Form> (2,502)
Free Base

>  <CAS> (2,502)
637-07-0

>  <URL> (2,502)
http://www.selleck.cn/products/Clofibrate(Atromid-S).html

$$$$

csChFnd80/01132616052D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,503)
3813

>  <Formula> (2,503)
C22H26O4

>  <MolWeight> (2,503)
354.43944

>  <Cat> (2,503)
S2072

>  <Name> (2,503)
Seratrodast(AA-2414)

>  <Synonyms> (2,503)
ABT-001

>  <Target> (2,503)
Prostaglandin Receptor

>  <Form> (2,503)
Free Base

>  <CAS> (2,503)
112665-43-7

>  <URL> (2,503)
http://www.selleck.cn/products/seratrodast.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,504)
3814

>  <Formula> (2,504)
C26H31Cl2N7O3

>  <MolWeight> (2,504)
560.47544

>  <Cat> (2,504)
S2183

>  <Name> (2,504)
Infigratinib (BGJ398)

>  <Synonyms> (2,504)
NVP-BGJ398

>  <Target> (2,504)
FGFR

>  <Form> (2,504)
Free Base

>  <CAS> (2,504)
872511-34-7

>  <URL> (2,504)
http://www.selleck.cn/products/bgj398-nvp-bgj398.html

$$$$

csChFnd80/01132616052D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (2,505)
3815

>  <Formula> (2,505)
C26H33NO2

>  <MolWeight> (2,505)
391.54572

>  <Cat> (2,505)
S2246

>  <Name> (2,505)
Abiraterone Acetate (CB7630)

>  <Synonyms> (2,505)
CB7630, CB-7630

>  <Target> (2,505)
Androgen Receptor,P450 (e.g. CYP17)

>  <Form> (2,505)
Acetate

>  <CAS> (2,505)
154229-18-2

>  <URL> (2,505)
http://www.selleck.cn/products/Abiraterone-Acetate-CB7630.html

$$$$

csChFnd80/01132616052D

 23 27  0  0  0  0  0  0  0  0999 V2000
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 17 23  2  0  0  0  0
M  END
>  <Mol_ID> (2,506)
3816

>  <Formula> (2,506)
C19H17N3O

>  <MolWeight> (2,506)
303.35778

>  <Cat> (2,506)
S2382

>  <Name> (2,506)
Evodiamine

>  <Synonyms> (2,506)
Isoevodiamine

>  <Target> (2,506)
NF-¦ÊB

>  <Form> (2,506)
Free Base

>  <CAS> (2,506)
518-17-2

>  <URL> (2,506)
http://www.selleck.cn/products/Evodiamine(Isoevodiamine).html

$$$$

csChFnd80/01132616052D

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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,507)
3817

>  <Formula> (2,507)
C15H8O6

>  <MolWeight> (2,507)
284.22042

>  <Cat> (2,507)
S2400

>  <Name> (2,507)
Rheic Acid

>  <Synonyms> (2,507)
Rhein, Monorhein, NSC 38629, Rheinic Acid

>  <Target> (2,507)
FTO,Immunology & Inflammation related

>  <Form> (2,507)
Free Base

>  <CAS> (2,507)
478-43-3

>  <URL> (2,507)
http://www.selleck.cn/products/Rhein-Monorhein.html

$$$$

csChFnd80/01132616052D

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    1.2124    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   12.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   12.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5501    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7626    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9750    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9750    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7626    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1832    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5562   10.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5562    9.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7686    8.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7686   11.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1935    8.4705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4059    9.1705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4059   10.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1935   11.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6142    8.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3480   12.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7061    8.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
 39 32  1  1  0  0  0
 40 43  1  0  0  0  0
 33 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 34  1  0  0  0  0
 46  4  1  0  0  0  0
M  END
>  <Mol_ID> (2,508)
3818

>  <Formula> (2,508)
C38H42N2O6

>  <MolWeight> (2,508)
622.74988

>  <Cat> (2,508)
S2403

>  <Name> (2,508)
Tetrandrine (NSC-77037)

>  <Synonyms> (2,508)
Fanchinine, d-Tetrandrine

>  <Target> (2,508)
Calcium Channel

>  <Form> (2,508)
Free Base

>  <CAS> (2,508)
518-34-3

>  <URL> (2,508)
http://www.selleck.cn/products/Tetrandrine-Fanchinine.html

$$$$

csChFnd80/01132616052D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 17 24  1  0  0  0  0
 17 25  1  6  0  0  0
 25 26  3  0  0  0  0
M  END
>  <Mol_ID> (2,509)
3819

>  <Formula> (2,509)
C21H28O2

>  <MolWeight> (2,509)
312.44582

>  <Cat> (2,509)
S2611

>  <Name> (2,509)
Ethisterone

>  <Synonyms> (2,509)
17¦Á-Ethynyltestosterone

>  <Target> (2,509)
Estrogen/progestogen Receptor

>  <Form> (2,509)
Free Base

>  <CAS> (2,509)
434-03-7

>  <URL> (2,509)
http://www.selleck.cn/products/ethisterone.html

$$$$

csChFnd80/01132616052D

 31 35  0  0  0  0  0  0  0  0999 V2000
    3.4240    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    2.3234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1062    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    4.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 10  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
  1 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 25  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,510)
3820

>  <Formula> (2,510)
C23H21N5O3

>  <MolWeight> (2,510)
415.44454

>  <Cat> (2,510)
S2780

>  <Name> (2,510)
I-BET151 (GSK1210151A)

>  <Synonyms> (2,510)
N/A

>  <Target> (2,510)
Epigenetic Reader Domain

>  <Form> (2,510)
Free Base

>  <CAS> (2,510)
1300031-49-5

>  <URL> (2,510)
http://www.selleck.cn/products/i-bet151-gsk1210151a.html

$$$$

csChFnd80/01132616052D

 29 31  0  0  0  0  0  0  0  0999 V2000
   15.4000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5001    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8001    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4002    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7001    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7002    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3002    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3002    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2002    2.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  5  6  2  0  0  0  0
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  8  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
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 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 29 24  1  0  0  0  0
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M  END
>  <Mol_ID> (2,511)
3821

>  <Formula> (2,511)
C24H29N3O2

>  <MolWeight> (2,511)
391.50596

>  <Cat> (2,511)
S2799

>  <Name> (2,511)
Daporinad

>  <Synonyms> (2,511)
FK866, APO866

>  <Target> (2,511)
Autophagy,NAMPT,Transferase

>  <Form> (2,511)
Free Base

>  <CAS> (2,511)
658084-64-1

>  <URL> (2,511)
http://www.selleck.cn/products/apo866-fk866.html

$$$$

csChFnd80/01132616052D

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    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    4.8976    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   12.1075    4.1976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
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M  END
>  <Mol_ID> (2,512)
3822

>  <Formula> (2,512)
C13H8Cl2N2O4

>  <MolWeight> (2,512)
327.11962

>  <Cat> (2,512)
S3030

>  <Name> (2,512)
Niclosamide (BAY2353)

>  <Synonyms> (2,512)
Niclocide, NSC 178296

>  <Target> (2,512)
Autophagy,STAT

>  <Form> (2,512)
Free Base

>  <CAS> (2,512)
50-65-7

>  <URL> (2,512)
http://www.selleck.cn/products/niclosamide-niclocide.html

$$$$

csChFnd80/01132616052D

 22 23  0  0  0  0  0  0  0  0999 V2000
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    6.0621    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  4 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  6  0  0  0
 15 21  1  6  0  0  0
  9 14  1  0  0  0  0
  5 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,513)
3823

>  <Formula> (2,513)
C14H20ClN3O3S

>  <MolWeight> (2,513)
345.8449

>  <Cat> (2,513)
S4316

>  <Name> (2,513)
Clopamide

>  <Synonyms> (2,513)
N/A

>  <Target> (2,513)
Others

>  <Form> (2,513)
Free Base

>  <CAS> (2,513)
636-54-4

>  <URL> (2,513)
http://www.selleck.cn/products/clopamide.html

$$$$

csChFnd80/01132616052D

 33 35  0  0  0  0  0  0  0  0999 V2000
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   15.1017    5.1237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6456    4.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8893    3.0237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1017    6.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6768    2.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (2,514)
3824

>  <Formula> (2,514)
C24H28ClN5O3

>  <MolWeight> (2,514)
469.96382

>  <Cat> (2,514)
S4672

>  <Name> (2,514)
Dimenhydrinate

>  <Synonyms> (2,514)
N/A

>  <Target> (2,514)
Histamine Receptor

>  <Form> (2,514)
Free Base

>  <CAS> (2,514)
523-87-5

>  <URL> (2,514)
http://www.selleck.cn/products/dimenhydrinate.html

$$$$

csChFnd80/01132616052D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,515)
3827

>  <Formula> (2,515)
C10H8OS3

>  <MolWeight> (2,515)
240.36492

>  <Cat> (2,515)
S4744

>  <Name> (2,515)
Anethole trithione

>  <Synonyms> (2,515)
N/A

>  <Target> (2,515)
Others

>  <Form> (2,515)
Free Base

>  <CAS> (2,515)
532-11-6

>  <URL> (2,515)
http://www.selleck.cn/products/anethole-trithione.html

$$$$

csChFnd80/01132616052D

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   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3000    5.1193    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9000    5.1193    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (2,516)
3829

>  <Formula> (2,516)
C28H34Cl2F2N2O

>  <MolWeight> (2,516)
523.4851664

>  <Cat> (2,516)
S5796

>  <Name> (2,516)
Vanoxerine dihydrochloride

>  <Synonyms> (2,516)
GBR-12909

>  <Target> (2,516)
Dopamine Receptor

>  <Form> (2,516)
dihydrochloride

>  <CAS> (2,516)
67469-78-7

>  <URL> (2,516)
http://www.selleck.cn/products/vanoxerine-dihydrochloride.html

$$$$

csChFnd80/01132616052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6572    2.0883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4515    2.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6438    0.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763    2.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    2.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8897    4.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820    2.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    0.7116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
>  <Mol_ID> (2,517)
3835

>  <Formula> (2,517)
C10H20O

>  <MolWeight> (2,517)
156.2652

>  <Cat> (2,517)
S5868

>  <Name> (2,517)
DL-Menthol

>  <Synonyms> (2,517)
N/A

>  <Target> (2,517)
Others

>  <Form> (2,517)
Free Base

>  <CAS> (2,517)
89-78-1

>  <URL> (2,517)
http://www.selleck.cn/products/dl-menthol.html

$$$$

csChFnd80/01132616052D

 24 26  0  0  0  0  0  0  0  0999 V2000
   11.8984    1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7214    0.2668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7221    2.5321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0532    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7009    3.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0532    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4984    1.3751    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3983    2.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    1.3665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982    3.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8007    2.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982    1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5975    2.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5989    5.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4998    6.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4006    5.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2657    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2656    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    5.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    6.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4781    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4782    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
 18  4  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
 10  5  2  0  0  0  0
 16  5  1  0  0  0  0
 19  6  1  0  0  0  0
 11  7  1  0  0  0  0
  8 11  1  0  0  0  0
  9  8  2  0  0  0  0
 12  9  1  0  0  0  0
 14 10  1  0  0  0  0
 10 13  1  0  0  0  0
 13 12  2  0  0  0  0
 20 14  1  0  0  0  0
 15 20  1  0  0  0  0
 21 15  1  0  0  0  0
 17 21  1  0  0  0  0
 22 17  1  0  0  0  0
 24 18  2  0  0  0  0
 23 19  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,518)
3836

>  <Formula> (2,518)
C18H21N3O2S

>  <MolWeight> (2,518)
343.44324

>  <Cat> (2,518)
S5885

>  <Name> (2,518)
Rabeprazole Related Compound E

>  <Synonyms> (2,518)
Rabeprazole thioether

>  <Target> (2,518)
Proton Pump

>  <Form> (2,518)
Free Base

>  <CAS> (2,518)
117977-21-6

>  <URL> (2,518)
http://www.selleck.cn/products/rabeprazole-related-compound-e.html

$$$$

csChFnd80/01132616052D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.8436    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    1.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8257    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    1.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2596    2.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309    4.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2606    3.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4721    1.4294    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2104    1.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6845    0.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1711    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7711    0.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4563    2.0526    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0563    2.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4563    3.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4563    0.6526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8563    2.0526    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.3563    3.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,519)
3837

>  <Formula> (2,519)
C13H22N2O6S

>  <MolWeight> (2,519)
334.38858

>  <Cat> (2,519)
S5886

>  <Name> (2,519)
Hodostin

>  <Synonyms> (2,519)
Neostigmine methyl sulfate, Syntostigmin, Neostigmeth

>  <Target> (2,519)
AChR

>  <Form> (2,519)
Free Base

>  <CAS> (2,519)
51-60-5

>  <URL> (2,519)
http://www.selleck.cn/products/hodostin.html

$$$$

csChFnd80/01132616052D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    3.7674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    6.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    7.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5290    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9290    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.6290    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0290    7.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9290    8.5373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (2,520)
3842

>  <Formula> (2,520)
C16H21Cl2N3O2

>  <MolWeight> (2,520)
358.26284

>  <Cat> (2,520)
S5939

>  <Name> (2,520)
Bendamustine (SDX105)

>  <Synonyms> (2,520)
SDX105

>  <Target> (2,520)
Others

>  <Form> (2,520)
Free Base

>  <CAS> (2,520)
16506-27-7

>  <URL> (2,520)
http://www.selleck.cn/products/bendamustine.html

$$$$

csChFnd80/01132616052D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,521)
3849

>  <Formula> (2,521)
C6H13NO5

>  <MolWeight> (2,521)
179.17112

>  <Cat> (2,521)
S6400

>  <Name> (2,521)
Glucosamine

>  <Synonyms> (2,521)
2-amino-2-deoxy-D-glucose

>  <Target> (2,521)
HIF

>  <Form> (2,521)
Free Base

>  <CAS> (2,521)
3416-24-8

>  <URL> (2,521)
http://www.selleck.cn/products/glucosamine.html

$$$$

csChFnd80/01132616052D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
>  <Mol_ID> (2,522)
3850

>  <Formula> (2,522)
C2H7NS

>  <MolWeight> (2,522)
77.14868

>  <Cat> (2,522)
S6402

>  <Name> (2,522)
2-Aminoethanethiol

>  <Synonyms> (2,522)
cysteamine, ¦Â-Mercaptoethylamine, 2-Mercaptoethylamine, Decarboxycysteine, Thioethanolamine, Mercaptamine

>  <Target> (2,522)
Others

>  <Form> (2,522)
Free Base

>  <CAS> (2,522)
60-23-1

>  <URL> (2,522)
http://www.selleck.cn/products/2-aminoethanethiol.html

$$$$

csChFnd80/01132616052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,523)
3852

>  <Formula> (2,523)
C7H7NO2

>  <MolWeight> (2,523)
137.13598

>  <Cat> (2,523)
S6404

>  <Name> (2,523)
Salicylamide

>  <Synonyms> (2,523)
o-hydroxybenzamide

>  <Target> (2,523)
Immunology & Inflammation related

>  <Form> (2,523)
Free Base

>  <CAS> (2,523)
65-45-2

>  <URL> (2,523)
http://www.selleck.cn/products/salicylamide.html

$$$$

csChFnd80/01132616052D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5402    1.1580    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,524)
3854

>  <Formula> (2,524)
C12H19Cl2NO

>  <MolWeight> (2,524)
264.19136

>  <Cat> (2,524)
S6407

>  <Name> (2,524)
Tulobuterol hydrochloride

>  <Synonyms> (2,524)
N/A

>  <Target> (2,524)
Androgen Receptor

>  <Form> (2,524)
hydrochloride

>  <CAS> (2,524)
56776-01-3

>  <URL> (2,524)
http://www.selleck.cn/products/tulobuterol-hydrochloride.html

$$$$

csChFnd80/01132616052D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.8774    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    3.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6522    1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3072    3.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    4.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5199    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    1.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7321    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5199    5.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9445    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1568    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1569    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,525)
3856

>  <Formula> (2,525)
C18H27NO3

>  <MolWeight> (2,525)
305.41188

>  <Cat> (2,525)
S6409

>  <Name> (2,525)
Zucapsaicin

>  <Synonyms> (2,525)
N/A

>  <Target> (2,525)
TRP Channel

>  <Form> (2,525)
Free Base

>  <CAS> (2,525)
25775-90-0

>  <URL> (2,525)
http://www.selleck.cn/products/zucapsaicin.html

$$$$

csChFnd80/01132616052D

 23 26  0  0  0  0  0  0  0  0999 V2000
    3.7531    4.5643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843    3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    5.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    4.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698    2.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9842    3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431    6.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6820    2.2344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9659    7.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4875    5.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    2.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0525    2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3331    7.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8547    5.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3197    0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0952    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2775    6.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6447    7.1036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,526)
3857

>  <Formula> (2,526)
C19H20ClN3

>  <MolWeight> (2,526)
325.8352

>  <Cat> (2,526)
S6410

>  <Name> (2,526)
Clemizole

>  <Synonyms> (2,526)
N/A

>  <Target> (2,526)
Dopamine Receptor,TRP Channel

>  <Form> (2,526)
Free Base

>  <CAS> (2,526)
442-52-4

>  <URL> (2,526)
http://www.selleck.cn/products/clemizole.html

$$$$

csChFnd80/01132616052D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.1556    3.5315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3234    2.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555    3.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253    4.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574    1.0413    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2539    2.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    4.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270    0.7516    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6620    2.3219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682    3.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3693    1.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7854    3.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7864    1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4650    2.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,527)
3858

>  <Formula> (2,527)
C9H14N4O3

>  <MolWeight> (2,527)
226.23246

>  <Cat> (2,527)
S6411

>  <Name> (2,527)
Nimorazole

>  <Synonyms> (2,527)
N/A

>  <Target> (2,527)
Bacterial

>  <Form> (2,527)
Free Base

>  <CAS> (2,527)
6506-37-2

>  <URL> (2,527)
http://www.selleck.cn/products/nimorazole.html

$$$$

csChFnd80/01132616052D

 37 40  0  0  0  0  0  0  0  0999 V2000
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 16 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 20  2  0  0  0  0
 24 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
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 30 25  1  0  0  0  0
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M  END
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C32H36N2O3

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S6413

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fexaramine

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N/A

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FXR

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Free Base

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574013-66-4

>  <URL> (2,528)
http://www.selleck.cn/products/fexaramine.html

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3860

>  <Formula> (2,529)
C23H26N6O2

>  <MolWeight> (2,529)
418.49154

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S6414

>  <Name> (2,529)
Apilimod (STA-5326)

>  <Synonyms> (2,529)
STA-5326

>  <Target> (2,529)
Interleukins,PIKfyve

>  <Form> (2,529)
Free Base

>  <CAS> (2,529)
541550-19-0

>  <URL> (2,529)
http://www.selleck.cn/products/apilimod.html

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3863

>  <Formula> (2,530)
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>  <MolWeight> (2,530)
344.4097

>  <Cat> (2,530)
S6417

>  <Name> (2,530)
GK921

>  <Synonyms> (2,530)
N/A

>  <Target> (2,530)
Glutaminase

>  <Form> (2,530)
Free Base

>  <CAS> (2,530)
1025015-40-0

>  <URL> (2,530)
http://www.selleck.cn/products/gk921.html

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3866

>  <Formula> (2,531)
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>  <MolWeight> (2,531)
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S6420

>  <Name> (2,531)
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>  <Synonyms> (2,531)
N/A

>  <Target> (2,531)
Others

>  <Form> (2,531)
Free Base

>  <CAS> (2,531)
216167-82-7

>  <URL> (2,531)
http://www.selleck.cn/products/agi-1067.html

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M  END
>  <Mol_ID> (2,532)
3870

>  <Formula> (2,532)
C23H19NO3

>  <MolWeight> (2,532)
357.40186

>  <Cat> (2,532)
S6424

>  <Name> (2,532)
TAS-301

>  <Synonyms> (2,532)
N/A

>  <Target> (2,532)
PKC

>  <Form> (2,532)
Free Base

>  <CAS> (2,532)
193620-69-8

>  <URL> (2,532)
http://www.selleck.cn/products/tas-301.html

$$$$

csChFnd80/01132616052D

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  4  7  1  0  0  0  0
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M  END
>  <Mol_ID> (2,533)
3873

>  <Formula> (2,533)
C24H29N3O3S

>  <MolWeight> (2,533)
439.57036

>  <Cat> (2,533)
S6427

>  <Name> (2,533)
AZ876

>  <Synonyms> (2,533)
N/A

>  <Target> (2,533)
Liver X Receptor

>  <Form> (2,533)
Free Base

>  <CAS> (2,533)
898800-26-5

>  <URL> (2,533)
https://www.selleckchem.com/products/az876.html

$$$$

csChFnd80/01132616052D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,534)
3880

>  <Formula> (2,534)
C17H19N3O2S

>  <MolWeight> (2,534)
329.41666

>  <Cat> (2,534)
S6438

>  <Name> (2,534)
Ufiprazole

>  <Synonyms> (2,534)
Omeprazole sulfide

>  <Target> (2,534)
Proton Pump

>  <Form> (2,534)
Free Base

>  <CAS> (2,534)
73590-85-9

>  <URL> (2,534)
http://www.selleck.cn/products/ufiprazole.html

$$$$

csChFnd80/01132616052D

 47 49  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,535)
3883

>  <Formula> (2,535)
C33H44N4O10

>  <MolWeight> (2,535)
656.72326

>  <Cat> (2,535)
S6441

>  <Name> (2,535)
Riboflavin Tetrabutyrate

>  <Synonyms> (2,535)
N/A

>  <Target> (2,535)
Others

>  <Form> (2,535)
Tetrabutyrate

>  <CAS> (2,535)
752-56-7

>  <URL> (2,535)
http://www.selleck.cn/products/riboflavin-tetrabutyrate.html

$$$$

csChFnd80/01132616052D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,536)
3892

>  <Formula> (2,536)
C19H18O9

>  <MolWeight> (2,536)
390.34082

>  <Cat> (2,536)
S6453

>  <Name> (2,536)
Bicyclol

>  <Synonyms> (2,536)
SY-801

>  <Target> (2,536)
HBV

>  <Form> (2,536)
Free Base

>  <CAS> (2,536)
118159-48-1

>  <URL> (2,536)
http://www.selleck.cn/products/bicyclol.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,537)
3894

>  <Formula> (2,537)
C24H30ClN3O7

>  <MolWeight> (2,537)
507.9639

>  <Cat> (2,537)
S6455

>  <Name> (2,537)
Clebopride malate

>  <Synonyms> (2,537)
N/A

>  <Target> (2,537)
Dopamine Receptor

>  <Form> (2,537)
malate

>  <CAS> (2,537)
57645-91-7

>  <URL> (2,537)
http://www.selleck.cn/products/clebopride.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,538)
3895

>  <Formula> (2,538)
C30H46O4

>  <MolWeight> (2,538)
470.68384

>  <Cat> (2,538)
S6456

>  <Name> (2,538)
Glycyrrhetinic acid

>  <Synonyms> (2,538)
N/A

>  <Target> (2,538)
Others

>  <Form> (2,538)
Free Base

>  <CAS> (2,538)
1449-05-4

>  <URL> (2,538)
http://www.selleck.cn/products/glycyrrhetinic-acid.html

$$$$

csChFnd80/01132616052D

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,539)
3896

>  <Formula> (2,539)
C19H19FO4

>  <MolWeight> (2,539)
330.3501632

>  <Cat> (2,539)
S6457

>  <Name> (2,539)
Flurbiprofen Axetil

>  <Synonyms> (2,539)
N/A

>  <Target> (2,539)
COX

>  <Form> (2,539)
Free Base

>  <CAS> (2,539)
91503-79-6

>  <URL> (2,539)
http://www.selleck.cn/products/flurbiprofen-axetil.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,540)
3897

>  <Formula> (2,540)
C10H13N3O5S

>  <MolWeight> (2,540)
287.29232

>  <Cat> (2,540)
S6459

>  <Name> (2,540)
Nifurtimox

>  <Synonyms> (2,540)
BAY-2502

>  <Target> (2,540)
Anti-infection

>  <Form> (2,540)
Free Base

>  <CAS> (2,540)
23256-30-6

>  <URL> (2,540)
http://www.selleck.cn/products/nifurtimox.html

$$$$

csChFnd80/01132616052D

 24 26  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,541)
3906

>  <Formula> (2,541)
C20H24N2OS

>  <MolWeight> (2,541)
340.48236

>  <Cat> (2,541)
S6471

>  <Name> (2,541)
Lucanthone

>  <Synonyms> (2,541)
N/A

>  <Target> (2,541)
Autophagy

>  <Form> (2,541)
Free Base

>  <CAS> (2,541)
479-50-5

>  <URL> (2,541)
http://www.selleck.cn/products/lucanthone.html

$$$$

csChFnd80/01132616052D

 22 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,542)
3909

>  <Formula> (2,542)
C20H30O2

>  <MolWeight> (2,542)
302.451

>  <Cat> (2,542)
S6476

>  <Name> (2,542)
Eicosapentaenoic Acid

>  <Target> (2,542)
Immunology & Inflammation related

>  <Form> (2,542)
Free Base

>  <CAS> (2,542)
10417-94-4

>  <URL> (2,542)
http://www.selleck.cn/products/eicosapentaenoic-acid.html

$$$$

csChFnd80/01132616052D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,543)
3913

>  <Formula> (2,543)
C23H18N6O2

>  <MolWeight> (2,543)
410.42802

>  <Cat> (2,543)
S7137

>  <Name> (2,543)
GLPG0634 analogue

>  <Synonyms> (2,543)
N/A

>  <Target> (2,543)
JAK

>  <Form> (2,543)
Free Base

>  <CAS> (2,543)
1206101-20-3

>  <URL> (2,543)
http://www.selleck.cn/products/glpg0634.html

$$$$

csChFnd80/01132616052D

 39 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,544)
3914

>  <Formula> (2,544)
C31H32BrNO4S2

>  <MolWeight> (2,544)
626.62408

>  <Cat> (2,544)
S7934

>  <Name> (2,544)
SR9243

>  <Synonyms> (2,544)
N/A

>  <Target> (2,544)
Liver X Receptor

>  <Form> (2,544)
Free Base

>  <CAS> (2,544)
1613028-81-1

>  <URL> (2,544)
http://www.selleck.cn/products/sr9243.html

$$$$

csChFnd80/01132616052D

 24 26  0  0  0  0  0  0  0  0999 V2000
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   10.2669    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6875    4.1903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (2,545)
3916

>  <Formula> (2,545)
C14H14ClFN8

>  <MolWeight> (2,545)
348.7659632

>  <Cat> (2,545)
S2162

>  <Name> (2,545)
AZD1480

>  <Synonyms> (2,545)
N/A

>  <Target> (2,545)
JAK

>  <Form> (2,545)
free base

>  <CAS> (2,545)
935666-88-9

>  <URL> (2,545)
http://www.selleck.cn/products/AZD1480.html

$$$$

csChFnd80/01132616052D

 37 41  0  0  0  0  0  0  0  0999 V2000
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   13.5243    2.3182    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
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 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
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 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 34  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,546)
3922

>  <Formula> (2,546)
C26H21F3N4O4

>  <MolWeight> (2,546)
510.4645496

>  <Cat> (2,546)
S6412

>  <Name> (2,546)
Altiratinib

>  <Synonyms> (2,546)
DCC-2701

>  <Target> (2,546)
c-Met,Tie-2,Trk receptor,VEGFR

>  <Form> (2,546)
free base

>  <CAS> (2,546)
1345847-93-9

>  <URL> (2,546)
http://www.selleck.cn/products/altiratinib.html

$$$$

csChFnd80/01132616052D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9961    4.1923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    4.4834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9557    5.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.2710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9349    5.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2468    6.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5782    6.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4196    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0552    0.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  1  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (2,547)
3923

>  <Formula> (2,547)
C15H18N2O9

>  <MolWeight> (2,547)
370.31142

>  <Cat> (2,547)
S6484

>  <Name> (2,547)
uridine triacetate

>  <Synonyms> (2,547)
Vistonuridine, PN401

>  <Target> (2,547)
Others

>  <Form> (2,547)
triacetate

>  <CAS> (2,547)
4105-38-8

>  <URL> (2,547)
http://www.selleck.cn/products/uridine-triacetate.html

$$$$

csChFnd80/01132616052D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  3  0  0  0  0
 12 14  3  0  0  0  0
M  END
>  <Mol_ID> (2,548)
3927

>  <Formula> (2,548)
C9H5ClN4

>  <MolWeight> (2,548)
204.6158

>  <Cat> (2,548)
S6494

>  <Name> (2,548)
CCCP

>  <Synonyms> (2,548)
Carbonyl cyanide m-chlorophenyl hydrazone, Carbonyl cyanide 3-chlorophenylhydrazone

>  <Target> (2,548)
IFN,STING

>  <Form> (2,548)
free base

>  <CAS> (2,548)
555-60-2

>  <URL> (2,548)
http://www.selleck.cn/products/cccp.html

$$$$

csChFnd80/01132616052D

 13 13  0  0  0  0  0  0  0  0999 V2000
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    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.3000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,549)
3928

>  <Formula> (2,549)
C8H7BrO3

>  <MolWeight> (2,549)
231.04338

>  <Cat> (2,549)
S6495

>  <Name> (2,549)
6-Bromo-2-hydroxy-3-methoxybenzaldehyde

>  <Synonyms> (2,549)
N/A

>  <Target> (2,549)
IRE1

>  <Form> (2,549)
free base

>  <CAS> (2,549)
20035-41-0

>  <URL> (2,549)
http://www.selleck.cn/products/6-bromo-2-hydroxy-3-methoxybenzaldehyde.html

$$$$

csChFnd80/01132616052D

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    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3341   14.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341   13.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708   12.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1243    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,550)
3929

>  <Formula> (2,550)
C24H38N2O4

>  <MolWeight> (2,550)
418.56952

>  <Cat> (2,550)
S6496

>  <Name> (2,550)
Genz-123346 free base

>  <Synonyms> (2,550)
N/A

>  <Target> (2,550)
Prostaglandin Receptor

>  <Form> (2,550)
free base

>  <CAS> (2,550)
491833-30-8

>  <URL> (2,550)
http://www.selleck.cn/products/genz-123346-free-base.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,551)
3930

>  <Formula> (2,551)
C13H13NO3S

>  <MolWeight> (2,551)
263.31222

>  <Cat> (2,551)
S6497

>  <Name> (2,551)
SMI-16a

>  <Synonyms> (2,551)
N/A

>  <Target> (2,551)
Pim

>  <Form> (2,551)
free base

>  <CAS> (2,551)
587852-28-6

>  <URL> (2,551)
http://www.selleck.cn/products/smi-16a.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (2,552)
3931

>  <Formula> (2,552)
C19H14F3N3O3

>  <MolWeight> (2,552)
389.3279696

>  <Cat> (2,552)
S6498

>  <Name> (2,552)
T56-LIMKi

>  <Synonyms> (2,552)
N/A

>  <Target> (2,552)
LIM kinase

>  <Form> (2,552)
free base

>  <CAS> (2,552)
924473-59-6

>  <URL> (2,552)
http://www.selleck.cn/products/t56-limki.html

$$$$

csChFnd80/01132616052D

 21 23  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,553)
3932

>  <Formula> (2,553)
C16H13ClN4

>  <MolWeight> (2,553)
296.75422

>  <Cat> (2,553)
S6499

>  <Name> (2,553)
PF-6260933

>  <Synonyms> (2,553)
PF-06260933

>  <Target> (2,553)
MAP4K

>  <Form> (2,553)
free base

>  <CAS> (2,553)
1811510-56-1

>  <URL> (2,553)
http://www.selleck.cn/products/pf-6260933.html

$$$$

csChFnd80/01132616052D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,554)
3933

>  <Formula> (2,554)
C16H13FN2O2

>  <MolWeight> (2,554)
284.2850232

>  <Cat> (2,554)
S6500

>  <Name> (2,554)
KX1-004

>  <Synonyms> (2,554)
N/A

>  <Target> (2,554)
Src

>  <Form> (2,554)
free base

>  <CAS> (2,554)
518058-84-9

>  <URL> (2,554)
http://www.selleck.cn/products/kx1-004.html

$$$$

csChFnd80/01132616052D

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  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 16  6  1  0  0  0  0
 20  5  1  0  0  0  0
 18 22  1  0  0  0  0
 22  1  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,555)
3934

>  <Formula> (2,555)
C25H25N3O2S

>  <MolWeight> (2,555)
431.5499

>  <Cat> (2,555)
S6501

>  <Name> (2,555)
NVP 231

>  <Synonyms> (2,555)
N/A

>  <Target> (2,555)
Caspase,Others

>  <Form> (2,555)
free base

>  <CAS> (2,555)
362003-83-6

>  <URL> (2,555)
http://www.selleck.cn/products/nvp-231.html

$$$$

csChFnd80/01132616052D

 37 40  0  0  0  0  0  0  0  0999 V2000
    9.6993    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7612    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7612    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6371    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0997    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.8998    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6999    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 16 18  1  0  0  0  0
 13 16  1  0  0  0  0
  9 10  1  0  0  0  0
 26 27  1  6  0  0  0
 25 26  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 29 36  1  0  0  0  0
 26 28  1  0  0  0  0
  3 25  1  0  0  0  0
  4 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,556)
3936

>  <Formula> (2,556)
C25H25Cl2FN6O3

>  <MolWeight> (2,556)
547.4088032

>  <Cat> (2,556)
S6505

>  <Name> (2,556)
X-376

>  <Synonyms> (2,556)
N/A

>  <Target> (2,556)
ALK

>  <Form> (2,556)
free base

>  <CAS> (2,556)
1365267-27-1

>  <URL> (2,556)
http://www.selleck.cn/products/x-376.html

$$$$

csChFnd80/01132616052D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  9  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
 12  6  2  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 16  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 10 11  1  0  0  0  0
 19 11  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 14  1  0  0  0  0
 17 15  1  0  0  0  0
 20 16  2  0  0  0  0
 19 21  2  0  0  0  0
 21 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,557)
3937

>  <Formula> (2,557)
C16H15N3O2

>  <MolWeight> (2,557)
281.3092

>  <Cat> (2,557)
S6506

>  <Name> (2,557)
Compound 401

>  <Synonyms> (2,557)
N/A

>  <Target> (2,557)
DNA-PK,mTOR

>  <Form> (2,557)
free base

>  <CAS> (2,557)
168425-64-7

>  <URL> (2,557)
http://www.selleck.cn/products/compound-401.html

$$$$

csChFnd80/01132616052D

 32 36  0  0  0  0  0  0  0  0999 V2000
   15.9492    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2244    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
  5 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  9 11  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 21 23  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 32  1  0  0  0  0
 29 30  1  0  0  0  0
 26 29  1  0  0  0  0
 18 21  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,558)
3939

>  <Formula> (2,558)
C24H26N4O3S

>  <MolWeight> (2,558)
450.55324

>  <Cat> (2,558)
S6508

>  <Name> (2,558)
Mitapivat

>  <Synonyms> (2,558)
AG-348

>  <Target> (2,558)
PKM

>  <Form> (2,558)
free base

>  <CAS> (2,558)
1260075-17-9

>  <URL> (2,558)
http://www.selleck.cn/products/mitapivat.html

$$$$

csChFnd80/01132616052D

 21 22  0  0  0  0  0  0  0  0999 V2000
    8.4993    2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2888    2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7185    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9309    2.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7157    4.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676    2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9309    4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1529    2.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6570    2.8063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1440    4.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  2  5  2  0  0  0  0
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  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  3  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (2,559)
3940

>  <Formula> (2,559)
C16H12N2O3

>  <MolWeight> (2,559)
280.27808

>  <Cat> (2,559)
S6509

>  <Name> (2,559)
AG 494

>  <Synonyms> (2,559)
N/A

>  <Target> (2,559)
EGFR

>  <Form> (2,559)
free base

>  <CAS> (2,559)
133550-35-3

>  <URL> (2,559)
http://www.selleck.cn/products/ag-494.html

$$$$

csChFnd80/01132616052D

 16 16  0  0  0  0  0  0  0  0999 V2000
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    4.5249    0.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (2,560)
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RIPA-56

>  <Synonyms> (2,560)
N/A

>  <Target> (2,560)
RIP kinase

>  <Form> (2,560)
free base

>  <CAS> (2,560)
1956370-21-0

>  <URL> (2,560)
http://www.selleck.cn/products/ripa-56.html

$$$$

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>  <Mol_ID> (2,561)
3944

>  <Formula> (2,561)
C29H34ClN7O

>  <MolWeight> (2,561)
532.07956

>  <Cat> (2,561)
S6513

>  <Name> (2,561)
HG-14-10-04

>  <Synonyms> (2,561)
N/A

>  <Target> (2,561)
ALK

>  <Form> (2,561)
free base

>  <CAS> (2,561)
1356962-34-9

>  <URL> (2,561)
http://www.selleck.cn/products/hg-14-10-04.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (2,562)
3945

>  <Formula> (2,562)
C21H28N8O3S2

>  <MolWeight> (2,562)
504.62882

>  <Cat> (2,562)
S6516

>  <Name> (2,562)
GNE-477

>  <Synonyms> (2,562)
N/A

>  <Target> (2,562)
mTOR,PI3K

>  <Form> (2,562)
free base

>  <CAS> (2,562)
1032754-81-6

>  <URL> (2,562)
http://www.selleck.cn/products/gne-477.html

$$$$

csChFnd80/01132616052D

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>  <Formula> (2,563)
C9H6OS3

>  <MolWeight> (2,563)
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>  <Cat> (2,563)
S6518

>  <Name> (2,563)
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>  <Synonyms> (2,563)
ADT-OH

>  <Target> (2,563)
AChR

>  <Form> (2,563)
free base

>  <CAS> (2,563)
18274-81-2

>  <URL> (2,563)
http://www.selleck.cn/products/desmethylanethol-trithione.html

$$$$

csChFnd80/01132616052D

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3947

>  <Formula> (2,564)
C16H13FN4O2

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>  <Name> (2,564)
R112

>  <Synonyms> (2,564)
N/A

>  <Target> (2,564)
Syk

>  <Form> (2,564)
free base

>  <CAS> (2,564)
575474-82-7

>  <URL> (2,564)
http://www.selleck.cn/products/r112.html

$$$$

csChFnd80/01132616052D

 22 24  0  0  0  0  0  0  0  0999 V2000
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  3  7  1  0  0  0  0
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M  END
>  <Mol_ID> (2,565)
3948

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C16H15N3O3

>  <MolWeight> (2,565)
297.3086

>  <Cat> (2,565)
S6520

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WHI-P180

>  <Synonyms> (2,565)
N/A

>  <Target> (2,565)
c-RET,VEGFR

>  <Form> (2,565)
free base

>  <CAS> (2,565)
211555-08-7

>  <URL> (2,565)
http://www.selleck.cn/products/whi-p180.html

$$$$

csChFnd80/01132616052D

 21 23  0  0  0  0  0  0  0  0999 V2000
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 10 14  1  0  0  0  0
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 16 20  2  0  0  0  0
 19 21  2  0  0  0  0
  8 11  1  0  0  0  0
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 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,566)
3949

>  <Formula> (2,566)
C16H15N3O2

>  <MolWeight> (2,566)
281.3092

>  <Cat> (2,566)
S6521

>  <Name> (2,566)
WHI-P258

>  <Synonyms> (2,566)
N/A

>  <Target> (2,566)
JAK

>  <Form> (2,566)
free base

>  <CAS> (2,566)
21561-09-1

>  <URL> (2,566)
http://www.selleck.cn/products/whi-p258.html

$$$$

csChFnd80/01132616052D

 20 20  0  0  0  0  0  0  0  0999 V2000
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  8 15  1  0  0  0  0
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  3  6  1  0  0  0  0
 19 20  3  0  0  0  0
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M  END
>  <Mol_ID> (2,567)
3950

>  <Formula> (2,567)
C16H20N2O2

>  <MolWeight> (2,567)
272.3422

>  <Cat> (2,567)
S6522

>  <Name> (2,567)
ST 271

>  <Synonyms> (2,567)
N/A

>  <Target> (2,567)
Phospholipase (e.g. PLA)

>  <Form> (2,567)
free base

>  <CAS> (2,567)
106392-48-7

>  <URL> (2,567)
http://www.selleck.cn/products/st271.html

$$$$

csChFnd80/01132616052D

 18 19  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,568)
3951

>  <Formula> (2,568)
C14H8Cl2N2

>  <MolWeight> (2,568)
275.13272

>  <Cat> (2,568)
S6523

>  <Name> (2,568)
RG14620

>  <Synonyms> (2,568)
Tyrphostin RG14620

>  <Target> (2,568)
BCRP,EGFR

>  <Form> (2,568)
free base

>  <CAS> (2,568)
136831-49-7

>  <URL> (2,568)
http://www.selleck.cn/products/rg14620.html

$$$$

csChFnd80/01132616052D

 26 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,569)
3952

>  <Formula> (2,569)
C23H24N2O

>  <MolWeight> (2,569)
344.44946

>  <Cat> (2,569)
S6524

>  <Name> (2,569)
NSC 42834

>  <Synonyms> (2,569)
JAK2 Inhibitor V, Z3

>  <Target> (2,569)
JAK

>  <Form> (2,569)
free base

>  <CAS> (2,569)
195371-52-9

>  <URL> (2,569)
http://www.selleck.cn/products/nsc-42834.html

$$$$

csChFnd80/01132616052D

 24 25  0  0  0  0  0  0  0  0999 V2000
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1454585-06-8

>  <URL> (2,580)
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csChFnd80/01132616052D

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565460-15-3

>  <URL> (2,581)
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$$$$

csChFnd80/01132616052D

 25 28  0  0  0  0  0  0  0  0999 V2000
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    2.4491    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4093    0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5853    1.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8656    2.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9963    1.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2766    2.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  9  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,584)
3971

>  <Formula> (2,584)
C19H18N4OS

>  <MolWeight> (2,584)
350.43742

>  <Cat> (2,584)
S6565

>  <Name> (2,584)
JK184

>  <Synonyms> (2,584)
N/A

>  <Target> (2,584)
Hedgehog/Smoothened

>  <Form> (2,584)
free base

>  <CAS> (2,584)
315703-52-7

>  <URL> (2,584)
http://www.selleck.cn/products/jk184.html

$$$$

csChFnd80/01132616052D

 20 20  0  0  0  0  0  0  0  0999 V2000
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    8.4875    3.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2698    4.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    3.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9195    3.2997    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    2.4115    2.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 14 15  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,585)
3972

>  <Formula> (2,585)
C13H16NNaO4S

>  <MolWeight> (2,585)
305.32521

>  <Cat> (2,585)
S6566

>  <Name> (2,585)
NSC23005 Sodium

>  <Synonyms> (2,585)
N/A

>  <Target> (2,585)
Others

>  <Form> (2,585)
Sodium

>  <CAS> (2,585)
1796596-46-7

>  <URL> (2,585)
http://www.selleck.cn/products/nsc23005-sodium.html

$$$$

csChFnd80/01132616052D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2705    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2705    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9078    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1203    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3327    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6952    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
  1 24  1  0  0  0  0
  2 26  1  0  0  0  0
 14 28  2  0  0  0  0
 28 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,586)
3973

>  <Formula> (2,586)
C22H19N3O3

>  <MolWeight> (2,586)
373.40456

>  <Cat> (2,586)
S6567

>  <Name> (2,586)
Src Inhibitor 1

>  <Synonyms> (2,586)
N/A

>  <Target> (2,586)
Src

>  <Form> (2,586)
free base

>  <CAS> (2,586)
179248-59-0

>  <URL> (2,586)
http://www.selleck.cn/products/src-inhibitor-1.html

$$$$

csChFnd80/01132616052D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  5  8  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,587)
3974

>  <Formula> (2,587)
C15H19N5

>  <MolWeight> (2,587)
269.34486

>  <Cat> (2,587)
S6569

>  <Name> (2,587)
VUF10460

>  <Synonyms> (2,587)
N/A

>  <Target> (2,587)
Histamine Receptor

>  <Form> (2,587)
free base

>  <CAS> (2,587)
1028327-66-3

>  <URL> (2,587)
http://www.selleck.cn/products/vuf10460.html

$$$$

csChFnd80/01132616052D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7 16  2  0  0  0  0
 11 16  1  0  0  0  0
 17 18  1  0  0  0  0
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 20 21  2  0  0  0  0
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 23 24  1  0  0  0  0
 20 23  1  0  0  0  0
 25 26  1  0  0  0  0
 19 25  1  0  0  0  0
 14 17  1  0  0  0  0
  6  8  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,588)
3975

>  <Formula> (2,588)
C19H20N4O3

>  <MolWeight> (2,588)
352.3871

>  <Cat> (2,588)
S6571

>  <Name> (2,588)
BQR695

>  <Synonyms> (2,588)
NVP-BQR695

>  <Target> (2,588)
PI4K

>  <Form> (2,588)
free base

>  <CAS> (2,588)
1513879-21-4

>  <URL> (2,588)
http://www.selleck.cn/products/bqr695.html

$$$$

csChFnd80/01132616052D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  9  1  0  0  0  0
  2 23  1  0  0  0  0
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  3 24  1  0  0  0  0
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  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
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 15 17  1  0  0  0  0
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 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,589)
3976

>  <Formula> (2,589)
C20H22O6

>  <MolWeight> (2,589)
358.38508

>  <Cat> (2,589)
S6573

>  <Name> (2,589)
MD2-IN-1

>  <Synonyms> (2,589)
N/A

>  <Target> (2,589)
TLR

>  <Form> (2,589)
free base

>  <CAS> (2,589)
111797-22-9

>  <URL> (2,589)
http://www.selleck.cn/products/md2-in-1.html

$$$$

csChFnd80/01132616052D

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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  6  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  5  9  1  0  0  0  0
 12 13  1  0  0  0  0
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  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,590)
3978

>  <Formula> (2,590)
C11H7IN2O4

>  <MolWeight> (2,590)
358.08875

>  <Cat> (2,590)
S6575

>  <Name> (2,590)
C-176

>  <Synonyms> (2,590)
N/A

>  <Target> (2,590)
STING

>  <Form> (2,590)
free base

>  <CAS> (2,590)
314054-00-7

>  <URL> (2,590)
http://www.selleck.cn/products/c-176-sting-inhibitor.html

$$$$

csChFnd80/01132616052D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,591)
3981

>  <Formula> (2,591)
C16H16F3N5

>  <MolWeight> (2,591)
335.3269496

>  <Cat> (2,591)
S6578

>  <Name> (2,591)
Longdaysin

>  <Synonyms> (2,591)
N/A

>  <Target> (2,591)
Casein Kinase

>  <Form> (2,591)
free base

>  <CAS> (2,591)
1353867-91-0

>  <URL> (2,591)
http://www.selleck.cn/products/longdaysin.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,592)
3984

>  <Formula> (2,592)
C26H34O8

>  <MolWeight> (2,592)
474.54336

>  <Cat> (2,592)
S6588

>  <Name> (2,592)
Methylprednisolone hemisuccinate

>  <Synonyms> (2,592)
N/A

>  <Target> (2,592)
Others

>  <Form> (2,592)
free base

>  <CAS> (2,592)
2921-57-5

>  <URL> (2,592)
https://www.selleckchem.com/products/methylprednisolone-hemisuccinate-s6588.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,593)
3985

>  <Formula> (2,593)
C25H36O6

>  <MolWeight> (2,593)
432.54974

>  <Cat> (2,593)
S6590

>  <Name> (2,593)
Hydrocortisone butyrate

>  <Synonyms> (2,593)
N/A

>  <Target> (2,593)
Others

>  <Form> (2,593)
free base

>  <CAS> (2,593)
13609-67-1

>  <URL> (2,593)
http://www.selleck.cn/products/hydrocortisone-butyrate.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (2,594)
3986

>  <Formula> (2,594)
C15H14O3

>  <MolWeight> (2,594)
242.26986

>  <Cat> (2,594)
S6601

>  <Name> (2,594)
(¡À)-Equol

>  <Synonyms> (2,594)
N/A

>  <Target> (2,594)
Estrogen/progestogen Receptor

>  <Form> (2,594)
free base

>  <CAS> (2,594)
94105-90-5

>  <URL> (2,594)
https://www.selleckchem.com/products/equol-1.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (2,595)
3987

>  <Formula> (2,595)
C15H12ClNO

>  <MolWeight> (2,595)
257.71488

>  <Cat> (2,595)
S6605

>  <Name> (2,595)
AR7

>  <Synonyms> (2,595)
N/A

>  <Target> (2,595)
Retinoid Receptor

>  <Form> (2,595)
free base

>  <CAS> (2,595)
80306-38-3

>  <URL> (2,595)
http://www.selleck.cn/products/ar7.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (2,596)
3990

>  <Formula> (2,596)
C25H35NO5S

>  <MolWeight> (2,596)
461.6141

>  <Cat> (2,596)
S6610

>  <Name> (2,596)
GSK2981278

>  <Synonyms> (2,596)
N/A

>  <Target> (2,596)
ROR

>  <Form> (2,596)
free base

>  <CAS> (2,596)
1474110-21-8

>  <URL> (2,596)
http://www.selleck.cn/products/gsk2981278.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (2,597)
3994

>  <Formula> (2,597)
C17H26N4O3S2

>  <MolWeight> (2,597)
398.54334

>  <Cat> (2,597)
S6614

>  <Name> (2,597)
Fursultiamine

>  <Synonyms> (2,597)
Thiamine tetrahydrofurfuryl disulfide

>  <Target> (2,597)
Vitamin

>  <Form> (2,597)
free base

>  <CAS> (2,597)
804-30-8

>  <URL> (2,597)
http://www.selleck.cn/products/fursultiamine.html

$$$$
Scriptaid (GCK 1026).cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,598)
3996

>  <Formula> (2,598)
C18H18N2O4

>  <MolWeight> (2,598)
326.34652

>  <Cat> (2,598)
S8043

>  <Name> (2,598)
Scriptaid

>  <Synonyms> (2,598)
GCK 1026

>  <Target> (2,598)
HDAC

>  <Form> (2,598)
free base

>  <CAS> (2,598)
287383-59-9

>  <URL> (2,598)
http://selleckchem.com/products/scriptaid.html

$$$$
P505-15.cdx
csChFnd80/01132616052D

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    4.8497    8.4471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    9.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,599)
3998

>  <Formula> (2,599)
C19H24ClN9O

>  <MolWeight> (2,599)
429.90656

>  <Cat> (2,599)
S8032

>  <Name> (2,599)
PRT062607 (P505-15) HCl

>  <Synonyms> (2,599)
BIIB057, PRT-2607

>  <Target> (2,599)
FAK,FLT3,Mixed Lineage Kinase,PAK,Pyk2,Src,Syk

>  <Form> (2,599)
Hydrochloride

>  <CAS> (2,599)
1370261-97-4

>  <URL> (2,599)
http://selleckchem.com/products/prt062607-p505-15-hcl.html

$$$$
p276-00.cdx
csChFnd80/01132616052D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7667    6.9156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0098    1.5531    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,600)
3999

>  <Formula> (2,600)
C21H21Cl2NO5

>  <MolWeight> (2,600)
438.30114

>  <Cat> (2,600)
S8058

>  <Name> (2,600)
Riviciclib hydrochloride (P276-00)

>  <Synonyms> (2,600)
N/A

>  <Target> (2,600)
Apoptosis related,CDK

>  <Form> (2,600)
hydrochloride

>  <CAS> (2,600)
920113-03-7

>  <URL> (2,600)
http://selleckchem.com/products/p276-00.html

$$$$
DEPEN (penicillamine).cdx
csChFnd80/01132616052D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  9  1  6  0  0  0
M  END
>  <Mol_ID> (2,601)
4000

>  <Formula> (2,601)
C5H11NO2S

>  <MolWeight> (2,601)
149.21134

>  <Cat> (2,601)
S1853

>  <Name> (2,601)
Penicillamine

>  <Synonyms> (2,601)
Dimethyl Cysteine

>  <Target> (2,601)
Others

>  <Form> (2,601)
free base

>  <CAS> (2,601)
52-67-5

>  <URL> (2,601)
http://selleckchem.com/products/Penicillamine(Cuprimine).html

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/01132616052D

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  5  8  2  0  0  0  0
M  END
>  <Mol_ID> (2,602)
4001

>  <Formula> (2,602)
C11H6F3NO2S

>  <MolWeight> (2,602)
273.2310496

>  <Cat> (2,602)
S8005

>  <Name> (2,602)
SMI-4a

>  <Synonyms> (2,602)
TCS PIM-1 4a

>  <Target> (2,602)
Pim

>  <Form> (2,602)
free base

>  <CAS> (2,602)
438190-29-5

>  <URL> (2,602)
http://selleckchem.com/products/smi-4a.html

$$$$
VE-821.cdx
csChFnd80/01132616052D

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M  END
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>  <Mol_ID> (2,612)
4012

>  <Formula> (2,612)
C24H38Cl3N7

>  <MolWeight> (2,612)
530.96442

>  <Cat> (2,612)
S8031

>  <Name> (2,612)
NSC 23766

>  <Synonyms> (2,612)
N/A

>  <Target> (2,612)
Rho

>  <Form> (2,612)
HCl

>  <CAS> (2,612)
1177865-17-6

>  <URL> (2,612)
http://selleckchem.com/products/nsc-23766.html

$$$$
UPF-1069.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,613)
4013

>  <Formula> (2,613)
C17H13NO3

>  <MolWeight> (2,613)
279.29002

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S8038

>  <Name> (2,613)
UPF 1069

>  <Synonyms> (2,613)
N/A

>  <Target> (2,613)
PARP

>  <Form> (2,613)
free base

>  <CAS> (2,613)
1048371-03-4

>  <URL> (2,613)
http://selleckchem.com/products/upf-1069.html

$$$$
Necrostatin-1.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,614)
4014

>  <Formula> (2,614)
C13H13N3OS

>  <MolWeight> (2,614)
259.32682

>  <Cat> (2,614)
S8037

>  <Name> (2,614)
Necrostatin-1

>  <Synonyms> (2,614)
Nec-1

>  <Target> (2,614)
Apoptosis related,Autophagy,IDO/TDO,RIP kinase,TNF-alpha

>  <Form> (2,614)
free base

>  <CAS> (2,614)
4311-88-0

>  <URL> (2,614)
http://selleckchem.com/products/necrostatin-1.html

$$$$
ABT-199.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,615)
4015

>  <Formula> (2,615)
C45H50ClN7O7S

>  <MolWeight> (2,615)
868.4392

>  <Cat> (2,615)
S8048

>  <Name> (2,615)
Venetoclax (ABT-199)

>  <Synonyms> (2,615)
GDC-0199

>  <Target> (2,615)
Autophagy,Bcl-2

>  <Form> (2,615)
free base

>  <CAS> (2,615)
1257044-40-8

>  <URL> (2,615)
http://selleckchem.com/products/abt-199.html

$$$$
Tariquidar.cdx
csChFnd80/01132616052D

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C38H38N4O6

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646.73152

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Tariquidar (XR9576)

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XR9576

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P-gp

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free base

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206873-63-4

>  <URL> (2,616)
http://selleckchem.com/products/tariquidar.html

$$$$
GW2580.cdx
csChFnd80/01132616052D

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4019

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C20H22N4O3

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366.41368

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S8042

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GW2580

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SC-203877

>  <Target> (2,617)
CSF-1R

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free base

>  <CAS> (2,617)
870483-87-7

>  <URL> (2,617)
http://selleckchem.com/products/gw2580.html

$$$$
Butein.cdx
csChFnd80/01132616052D

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4020

>  <Formula> (2,618)
C15H12O5

>  <MolWeight> (2,618)
272.25278

>  <Cat> (2,618)
S8036

>  <Name> (2,618)
Butein

>  <Synonyms> (2,618)
N/A

>  <Target> (2,618)
EGFR

>  <Form> (2,618)
free base

>  <CAS> (2,618)
487-52-5

>  <URL> (2,618)
http://selleckchem.com/products/butein.html

$$$$
Macitentan(ACT-064992).cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,619)
4021

>  <Formula> (2,619)
C19H20Br2N6O4S

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ACT 064992

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Endothelin Receptor

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free base

>  <CAS> (2,619)
441798-33-0

>  <URL> (2,619)
http://selleckchem.com/products/macitentan.html

$$$$
GSK3787.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,620)
4022

>  <Formula> (2,620)
C15H12ClF3N2O3S

>  <MolWeight> (2,620)
392.7805896

>  <Cat> (2,620)
S8025

>  <Name> (2,620)
GSK3787

>  <Synonyms> (2,620)
N/A

>  <Target> (2,620)
PPAR

>  <Form> (2,620)
free base

>  <CAS> (2,620)
188591-46-0

>  <URL> (2,620)
http://selleckchem.com/products/gsk3787.html

$$$$
GDC-0349.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,621)
4023

>  <Formula> (2,621)
C24H32N6O3

>  <MolWeight> (2,621)
452.54928

>  <Cat> (2,621)
S8040

>  <Name> (2,621)
GDC-0349

>  <Synonyms> (2,621)
RG-7603

>  <Target> (2,621)
mTOR

>  <Form> (2,621)
free base

>  <CAS> (2,621)
1207360-89-1

>  <URL> (2,621)
http://selleckchem.com/products/gdc-0349.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,622)
4024

>  <Formula> (2,622)
C20H19N5Na2O6

>  <MolWeight> (2,622)
471.3743

>  <Cat> (2,622)
S1135

>  <Name> (2,622)
Pemetrexed (LY-231514) disodium

>  <Synonyms> (2,622)
LY-231514 disodium

>  <Target> (2,622)
Apoptosis related,Autophagy,DHFR,DNA/RNA Synthesis,Thymidylate Synthase

>  <Form> (2,622)
Disodium salt

>  <CAS> (2,622)
150399-23-8

>  <URL> (2,622)
http://selleckchem.com/products/Pemetrexed-disodium.html

$$$$
Gemcitabine hydrochloride.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,623)
4025

>  <Formula> (2,623)
C9H12ClF2N3O4

>  <MolWeight> (2,623)
299.6590864

>  <Cat> (2,623)
S1149

>  <Name> (2,623)
Gemcitabine (LY-188011) HCl

>  <Synonyms> (2,623)
NSC 613327,LY-188011 HCl

>  <Target> (2,623)
Autophagy,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite

>  <Form> (2,623)
Hydrochloride

>  <CAS> (2,623)
122111-03-9

>  <URL> (2,623)
http://selleckchem.com/products/Gemcitabine-Hydrochloride(Gemzar).html

$$$$
S1037.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,624)
4026

>  <Formula> (2,624)
C25H52NO4P

>  <MolWeight> (2,624)
461.658441

>  <Cat> (2,624)
S1037

>  <Name> (2,624)
Perifosine (KRX-0401)

>  <Synonyms> (2,624)
NSC639966, D21266

>  <Target> (2,624)
Akt

>  <Form> (2,624)
free base

>  <CAS> (2,624)
157716-52-4

>  <URL> (2,624)
http://selleckchem.com/products/Perifosine.html

$$$$
Pamidronate Disodium.cdx
csChFnd80/01132616052D

 15 12  0  0  0  0  0  0  0  0999 V2000
    3.7772    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1772    1.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.9748    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.5647    2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0726    0.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    3.6748    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5647    3.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    4.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886    2.1874    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.8886    2.1874    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,625)
4028

>  <Formula> (2,625)
C3H9NNa2O7P2

>  <MolWeight> (2,625)
279.033122

>  <Cat> (2,625)
S1311

>  <Name> (2,625)
Pamidronate Disodium

>  <Synonyms> (2,625)
CGP 23339AE

>  <Target> (2,625)
Others

>  <Form> (2,625)
Disodium salt

>  <CAS> (2,625)
57248-88-1

>  <URL> (2,625)
http://selleckchem.com/products/Pamidronate-Disodium.html

$$$$
Galanthamine hydrobromide.cdx
csChFnd80/01132616052D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    4.4562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7085    5.8486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4295    6.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947    3.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9874    6.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    6.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3946    6.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    3.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5450    1.3779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6984    2.2839    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  1  0  0  0
  6 17  1  0  0  0  0
  7 18  1  6  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,626)
4030

>  <Formula> (2,626)
C17H22BrNO3

>  <MolWeight> (2,626)
368.26548

>  <Cat> (2,626)
S1339

>  <Name> (2,626)
Galanthamine HBr

>  <Synonyms> (2,626)
N/A

>  <Target> (2,626)
AChR,ADC Cytotoxin

>  <Form> (2,626)
Hydrobromide

>  <CAS> (2,626)
1953-04-4

>  <URL> (2,626)
http://selleckchem.com/products/Galanthamine-hydrobromide.html

$$$$
Granisetron Hydrochloride.cdx
csChFnd80/01132616052D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.9899    4.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    5.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    6.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    7.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    7.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    4.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044    5.2444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    6.5514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    7.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894    2.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    2.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8325    2.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0025    3.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7025    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0569    2.2390    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4030    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7031    3.0966    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3486    2.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9155    2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6945    3.5913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8083    4.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1030    0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 18  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,627)
4031

>  <Formula> (2,627)
C18H25ClN4O

>  <MolWeight> (2,627)
348.8703

>  <Cat> (2,627)
S1345

>  <Name> (2,627)
Granisetron HCl

>  <Synonyms> (2,627)
N/A

>  <Target> (2,627)
5-HT Receptor

>  <Form> (2,627)
Hydrochloride

>  <CAS> (2,627)
107007-99-8

>  <URL> (2,627)
http://selleckchem.com/products/Granisetron-Hydrochloride.html

$$$$
Dorzolamide HCL.cdx
csChFnd80/01132616052D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9646    1.4798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    2.6124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5826    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5570    2.4534    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  2 17  1  1  0  0  0
  3 18  2  0  0  0  0
  3 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,628)
4032

>  <Formula> (2,628)
C10H17ClN2O4S3

>  <MolWeight> (2,628)
360.90098

>  <Cat> (2,628)
S1375

>  <Name> (2,628)
Dorzolamide HCl

>  <Synonyms> (2,628)
MK-507 (L-671152) HCl

>  <Target> (2,628)
Carbonic Anhydrase

>  <Form> (2,628)
Hydrochloride

>  <CAS> (2,628)
130693-82-2

>  <URL> (2,628)
http://selleckchem.com/products/Dorzolamide-HCL.html

$$$$
Varenicline tartrate.cdx
csChFnd80/01132616052D

 26 28  0  0  0  0  0  0  0  0999 V2000
   11.9597    2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721    3.1637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7515    3.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9597    1.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3804    2.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5886    3.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7968    2.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721    4.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3804    1.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5886    4.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875    1.5303    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3846    1.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829    2.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2659    2.8430    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6875    4.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5515    2.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9952    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3055    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859    3.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906    3.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923    2.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9894    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9935    4.4714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    4.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970    1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  6  0  0  0
  5  9  1  6  0  0  0
  6 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 12  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,629)
4034

>  <Formula> (2,629)
C17H19N3O6

>  <MolWeight> (2,629)
361.34926

>  <Cat> (2,629)
S1440

>  <Name> (2,629)
Varenicline Tartrate (CP 526555-18)

>  <Synonyms> (2,629)
Chantix, Champix,CP 526555-18

>  <Target> (2,629)
AChR

>  <Form> (2,629)
Tartrate

>  <CAS> (2,629)
375815-87-5

>  <URL> (2,629)
http://selleckchem.com/products/Varenicline-tartrate.html

$$$$

csChFnd80/01132616052D

 36 38  0  0  0  0  0  0  0  0999 V2000
    6.0104    5.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6181    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4410    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8334    4.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115   12.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789   13.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   11.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253   14.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9454   11.2413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0449   15.2920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8166    9.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0955    8.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799    7.9704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9493    7.0490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5799    6.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5257   10.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940   10.8128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5660   11.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,630)
4035

>  <Formula> (2,630)
C25H33FN6O3S

>  <MolWeight> (2,630)
516.6313232

>  <Cat> (2,630)
S1494

>  <Name> (2,630)
Ralimetinib (LY2228820) dimesylate

>  <Synonyms> (2,630)
N/A

>  <Target> (2,630)
p38 MAPK

>  <Form> (2,630)
dimesylate

>  <CAS> (2,630)
862507-23-1

>  <URL> (2,630)
http://selleckchem.com/products/LY2228820.html

$$$$
ACEON (perindopril erbumine).cdx
csChFnd80/01132616052D

 33 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3062    6.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8855    6.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0938    4.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3062    5.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 29 30  1  0  0  0  0
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 29 32  1  0  0  0  0
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M  END
>  <Mol_ID> (2,631)
4036

>  <Formula> (2,631)
C23H43N3O5

>  <MolWeight> (2,631)
441.60462

>  <Cat> (2,631)
S1506

>  <Name> (2,631)
Perindopril Erbumine

>  <Synonyms> (2,631)
S9490-3

>  <Target> (2,631)
RAAS

>  <Form> (2,631)
t-Butylamine

>  <CAS> (2,631)
107133-36-8

>  <URL> (2,631)
http://selleckchem.com/products/Perindopril-Erbumine(Aceon).html

$$$$
Cidofovir .cdx
csChFnd80/01132616052D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.6578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,632)
4037

>  <Formula> (2,632)
C8H14N3O6P

>  <MolWeight> (2,632)
279.187021

>  <Cat> (2,632)
S1516

>  <Name> (2,632)
Cidofovir

>  <Synonyms> (2,632)
HPMPC,Vistide,GS 0504

>  <Target> (2,632)
CMV,DNA/RNA Synthesis

>  <Form> (2,632)
Free Base

>  <CAS> (2,632)
113852-37-2

>  <URL> (2,632)
http://selleckchem.com/products/Cidofovir.html

$$$$
NEOPROFEN (ibuprofen lysine).cdx
csChFnd80/01132616052D

 25 24  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    8.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   11.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 14  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  1  0  0  0
 16 24  1  0  0  0  0
 16 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,633)
4038

>  <Formula> (2,633)
C19H32N2O4

>  <MolWeight> (2,633)
352.46838

>  <Cat> (2,633)
S1518

>  <Name> (2,633)
Ibuprofen Lysine

>  <Synonyms> (2,633)
N/A

>  <Target> (2,633)
COX

>  <Form> (2,633)
Lysine

>  <CAS> (2,633)
57469-77-9

>  <URL> (2,633)
http://selleckchem.com/products/Ibuprofen-Lysine(Motrin).html

$$$$

csChFnd80/01132616052D

 18 14  0  0  0  0  0  0  0  0999 V2000
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    4.9064    2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574    2.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699    2.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5823    2.7207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  1  7  2  0  0  0  0
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  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
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  2 15  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,634)
4039

>  <Formula> (2,634)
C4H18NNaO10P2

>  <MolWeight> (2,634)
325.123712

>  <Cat> (2,634)
S1624

>  <Name> (2,634)
Alendronate sodium trihydrate

>  <Synonyms> (2,634)
G-704650, MK-217

>  <Target> (2,634)
Others

>  <Form> (2,634)
Sodium Salt

>  <CAS> (2,634)
121268-17-5

>  <URL> (2,634)
http://selleckchem.com/products/Alendronate-Sodium(Fosamax).html

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/01132616052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769    1.5656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8200    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9  2  1  1  0  0  0
 11 14  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,635)
4040

>  <Formula> (2,635)
C9H13N3O5

>  <MolWeight> (2,635)
243.21662

>  <Cat> (2,635)
S1648

>  <Name> (2,635)
Cytarabine (U-19920A)

>  <Synonyms> (2,635)
Cytarabin,Ara-C,Arabinofuranosyl Cytidine,Cytosine ¦Â-D-arabinofuranoside,Cytosine arabinoside,NSC 63878,NSC 287459,U-19920A

>  <Target> (2,635)
Apoptosis related,Autophagy,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite

>  <Form> (2,635)
free base

>  <CAS> (2,635)
147-94-4

>  <URL> (2,635)
http://selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
Tranexamic acid.cdx
csChFnd80/01132616052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  1  0  0  0
  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,636)
4043

>  <Formula> (2,636)
C8H15NO2

>  <MolWeight> (2,636)
157.2102

>  <Cat> (2,636)
S1875

>  <Name> (2,636)
Tranexamic Acid

>  <Synonyms> (2,636)
Transamin

>  <Target> (2,636)
Others

>  <Form> (2,636)
free base

>  <CAS> (2,636)
1197-18-8

>  <URL> (2,636)
http://selleckchem.com/products/tranexamic-acid-transamin.html

$$$$
Etidronate.cdx
csChFnd80/01132616052D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.9080    1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855    3.0725    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572    4.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979    3.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003    1.6783    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003    3.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0980    1.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629    0.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668    0.9607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  1  3  1  0  0  0  0
  7  8  2  0  0  0  0
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  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,637)
4044

>  <Formula> (2,637)
C2H8O7P2

>  <MolWeight> (2,637)
206.028242

>  <Cat> (2,637)
S1857

>  <Name> (2,637)
Etidronate

>  <Synonyms> (2,637)
N/A

>  <Target> (2,637)
phosphatase

>  <Form> (2,637)
free base

>  <CAS> (2,637)
2809-21-4

>  <URL> (2,637)
http://selleckchem.com/products/etidronate-didronel.html

$$$$
PF-03084014.cdx
csChFnd80/01132616052D

 35 37  0  0  0  0  0  0  0  0999 V2000
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    1.2124    2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3878    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.4878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4033    3.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    4.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6401    5.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2707    5.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7324    4.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5553    5.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3019    3.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0324    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9477    5.4988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7706    6.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1629    6.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9829    7.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7304    5.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5954    7.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 14 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,638)
4046

>  <Formula> (2,638)
C27H41F2N5O

>  <MolWeight> (2,638)
489.6441464

>  <Cat> (2,638)
S8018

>  <Name> (2,638)
Nirogacestat (PF-03084014)

>  <Synonyms> (2,638)
PF-3084014

>  <Target> (2,638)
Apoptosis related,Secretase

>  <Form> (2,638)
free base

>  <CAS> (2,638)
1290543-63-3

>  <URL> (2,638)
http://selleckchem.com/products/pf-03084014-pf-3084014.html

$$$$
BAY 1895344.cdx
csChFnd80/01132616052D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    1.8032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.4717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    1.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7699    9.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9373   10.3805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    9.0490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    1.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    8.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 21 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,639)
4047

>  <Formula> (2,639)
C20H22ClN7O

>  <MolWeight> (2,639)
411.88798

>  <Cat> (2,639)
S8666

>  <Name> (2,639)
Elimusertib (BAY-1895344) hydrochloride

>  <Synonyms> (2,639)
BAY-1895344 HCl

>  <Target> (2,639)
ATM/ATR

>  <Form> (2,639)
hydrochloride

>  <CAS> (2,639)
1876467-74-1(free base)

>  <URL> (2,639)
https://www.selleckchem.com/products/bay-1895344-hcl.html

$$$$
CBL0137(CBL-0137).cdx
csChFnd80/01132616052D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0124    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Formula> (2,640)
C21H25ClN2O2

>  <MolWeight> (2,640)
372.8884

>  <Cat> (2,640)
S8483

>  <Name> (2,640)
CBL0137 HCl

>  <Synonyms> (2,640)
CBLC137 HCl, Curaxin 137 HCl

>  <Target> (2,640)
NF-¦ÊB,p53

>  <Form> (2,640)
HCl

>  <CAS> (2,640)
1197397-89-9

>  <URL> (2,640)
http://selleckchem.com/products/cbl0137-cbl-0137.html

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4049

>  <Formula> (2,641)
C24H23F3N4O

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440.4608296

>  <Cat> (2,641)
S8673

>  <Name> (2,641)
ONC212

>  <Synonyms> (2,641)
N/A

>  <Target> (2,641)
GPR

>  <Form> (2,641)
free base

>  <CAS> (2,641)
1807861-48-8

>  <URL> (2,641)
http://selleckchem.com/products/onc212.html

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WT161.cdx
csChFnd80/01132616052D

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>  <Formula> (2,642)
C27H30N4O3

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>  <Cat> (2,642)
S8495

>  <Name> (2,642)
WT161

>  <Synonyms> (2,642)
N/A

>  <Target> (2,642)
Apoptosis related,HDAC

>  <Form> (2,642)
free base

>  <CAS> (2,642)
1206731-57-8

>  <URL> (2,642)
http://selleckchem.com/products/wt161.html

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4051

>  <Formula> (2,643)
C21H14N6OS2

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>  <Cat> (2,643)
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>  <Name> (2,643)
BTSA1

>  <Synonyms> (2,643)
N/A

>  <Target> (2,643)
Bcl-2

>  <Form> (2,643)
free base

>  <CAS> (2,643)
314761-14-3

>  <URL> (2,643)
http://selleckchem.com/products/btsa1.html

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NSC 405020.cdx
csChFnd80/01132616052D

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MMP

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free base

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7497-07-6

>  <URL> (2,644)
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    3.4223    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2051    0.2841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0596    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9825    1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9617    4.7564    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172    4.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4254    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965    1.2589    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  1  2  0  0  0  0
  2  6  1  0  0  0  0
  5  2  2  0  0  0  0
  4  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  5  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 10  7  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
 13  9  1  0  0  0  0
 11 12  1  0  0  0  0
 14 11  1  0  0  0  0
 12 17  1  0  0  0  0
 18 13  1  0  0  0  0
 14 13  2  0  0  0  0
 17 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,645)
4054

>  <Formula> (2,645)
C10H8BrN5OS

>  <MolWeight> (2,645)
326.17242

>  <Cat> (2,645)
S8056

>  <Name> (2,645)
Lomeguatrib

>  <Synonyms> (2,645)
PaTrin-2

>  <Target> (2,645)
DNA alkylator

>  <Form> (2,645)
free base

>  <CAS> (2,645)
192441-08-0

>  <URL> (2,645)
http://selleckchem.com/products/lomeguatrib.html

$$$$
PluriSln 1(NSC 14613).cdx
csChFnd80/01132616052D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 10 11  1  0  0  0  0
  7  9  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,646)
4056

>  <Formula> (2,646)
C12H11N3O

>  <MolWeight> (2,646)
213.23524

>  <Cat> (2,646)
S8076

>  <Name> (2,646)
PluriSIn #1 (NSC 14613)

>  <Synonyms> (2,646)
N/A

>  <Target> (2,646)
SCD

>  <Form> (2,646)
free base

>  <CAS> (2,646)
91396-88-2

>  <URL> (2,646)
http://selleckchem.com/products/PluriSIn-1-nsc-14613.html

$$$$
RAD51 inhibitor RI-1.cdx
csChFnd80/01132616052D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3133    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.7381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    2.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    4.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    4.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    6.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    1.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    5.2610    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    2.2152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1522    0.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2986    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 13 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,647)
4057

>  <Formula> (2,647)
C14H11Cl3N2O3

>  <MolWeight> (2,647)
361.60774

>  <Cat> (2,647)
S8077

>  <Name> (2,647)
RI-1

>  <Synonyms> (2,647)
RAD51 inhibitor 1

>  <Target> (2,647)
RAD51

>  <Form> (2,647)
free base

>  <CAS> (2,647)
415713-60-9

>  <URL> (2,647)
http://selleckchem.com/products/ri-1.html

$$$$
Bardoxolone Methyl.cdx
csChFnd80/01132616052D

 40 44  0  0  0  0  0  0  0  0999 V2000
    9.7022    7.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157    8.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1271    7.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1251    5.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9136    5.2628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9095    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6960    3.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831    3.8629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    3.1633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2691    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443    1.7683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6308    1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189    1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    3.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    3.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    3.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0598    3.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    5.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    5.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    5.2630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7007    5.9621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1310    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1310    3.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3302    5.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    7.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    1.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    4.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8140    9.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0205    9.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3302    6.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831    2.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7007    4.5621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    6.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066    0.4160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
  1 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  5 23  1  1  0  0  0
 20 26  2  0  0  0  0
 14 27  2  0  0  0  0
 17 28  1  1  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
 33 34  3  0  0  0  0
 15 33  1  0  0  0  0
 25 35  1  0  0  0  0
  9 36  1  1  0  0  0
  8 37  1  6  0  0  0
 22 38  1  1  0  0  0
 21 39  1  1  0  0  0
 12 40  1  6  0  0  0
M  END
>  <Mol_ID> (2,648)
4058

>  <Formula> (2,648)
C32H43NO4

>  <MolWeight> (2,648)
505.68812

>  <Cat> (2,648)
S8078

>  <Name> (2,648)
Bardoxolone Methyl

>  <Synonyms> (2,648)
RTA 402, TP-155, NSC 713200, CDDO Methyl Ester, CDDO-Me

>  <Target> (2,648)
Apoptosis related,Autophagy,Ferroptosis,I¦ÊB/IKK,NF-¦ÊB,Nrf2

>  <Form> (2,648)
free base

>  <CAS> (2,648)
218600-53-4

>  <URL> (2,648)
http://selleckchem.com/products/bardoxolone-methyl.html

$$$$
ETP-46464.cdx
csChFnd80/01132616052D

 36 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974    3.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2732    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
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1345675-02-6

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445430-58-0

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937272-79-2

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HSP (HSP90)

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free base

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873436-91-0

>  <URL> (2,653)
http://selleckchem.com/products/pu-h71.html

$$$$
 Optovin.cdx
csChFnd80/01132616052D

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>  <Name> (2,654)
Optovin

>  <Synonyms> (2,654)
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>  <Target> (2,654)
TRP Channel

>  <Form> (2,654)
free base

>  <CAS> (2,654)
348575-88-2

>  <URL> (2,654)
http://selleckchem.com/products/optovin.html

$$$$
Sabutoclax(BI-97C1).cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,655)
4067

>  <Formula> (2,655)
C42H40N2O8

>  <MolWeight> (2,655)
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>  <Cat> (2,655)
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>  <Name> (2,655)
Sabutoclax

>  <Synonyms> (2,655)
BI-97C1

>  <Target> (2,655)
Bcl-2

>  <Form> (2,655)
free base

>  <CAS> (2,655)
1228108-65-3

>  <URL> (2,655)
http://selleckchem.com/products/sabutoclax.html

$$$$
Nutlin-3b.cdx
csChFnd80/01132616052D

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>  <Formula> (2,656)
C30H30Cl2N4O4

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MDM2/MDMX

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free base

>  <CAS> (2,656)
675576-97-3

>  <URL> (2,656)
http://selleckchem.com/products/nutlin-3b.html

$$$$
PD-0332991 hydrochloride.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,657)
4069

>  <Formula> (2,657)
C24H30ClN7O2

>  <MolWeight> (2,657)
483.9937

>  <Cat> (2,657)
S1116

>  <Name> (2,657)
Palbociclib (PD-0332991) HCl

>  <Synonyms> (2,657)
N/A

>  <Target> (2,657)
CDK

>  <Form> (2,657)
Hydrochloride

>  <CAS> (2,657)
827022-32-2

>  <URL> (2,657)
http://selleckchem.com/products/PD-0332991.html

$$$$
PF-00080665.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,658)
4070

>  <Formula> (2,658)
C26H35N7O6S

>  <MolWeight> (2,658)
573.6644

>  <Cat> (2,658)
S1579

>  <Name> (2,658)
Palbociclib (PD0332991) Isethionate

>  <Synonyms> (2,658)
N/A

>  <Target> (2,658)
CDK

>  <Form> (2,658)
Isethionate

>  <CAS> (2,658)
827022-33-3

>  <URL> (2,658)
http://selleckchem.com/products/pd-0332991-palbociclib-isethionate.html

$$$$
GDC-0973(XL518,RG7420.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,659)
4071

>  <Formula> (2,659)
C21H21F3IN3O2

>  <MolWeight> (2,659)
531.3100196

>  <Cat> (2,659)
S8041

>  <Name> (2,659)
Cobimetinib (GDC-0973)

>  <Synonyms> (2,659)
RG7420,XL518

>  <Target> (2,659)
Apoptosis related,MEK

>  <Form> (2,659)
free base

>  <CAS> (2,659)
934660-93-2

>  <URL> (2,659)
http://selleckchem.com/products/cobimetinib-gdc-0973-rg7420.html

$$$$
Vorapaxar (SCH 530348).cdx
csChFnd80/01132616052D

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Vorapaxar (MK-5348)

>  <Synonyms> (2,660)
SCH 530348

>  <Target> (2,660)
PAR

>  <Form> (2,660)
free base

>  <CAS> (2,660)
618385-01-6

>  <URL> (2,660)
http://selleckchem.com/products/vorapaxar.html

$$$$
CHS828 (GMX1777).cdx
csChFnd80/01132616052D

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>  <Formula> (2,661)
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>  <MolWeight> (2,661)
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>  <Name> (2,661)
GMX1778 (CHS828)

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N/A

>  <Target> (2,661)
Apoptosis related,NAMPT

>  <Form> (2,661)
free base

>  <CAS> (2,661)
200484-11-3

>  <URL> (2,661)
http://selleckchem.com/products/gmx1778-chs828.html

$$$$
CB-5083.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,662)
4076

>  <Formula> (2,662)
C24H23N5O2

>  <MolWeight> (2,662)
413.47172

>  <Cat> (2,662)
S8101

>  <Name> (2,662)
CB-5083

>  <Synonyms> (2,662)
N/A

>  <Target> (2,662)
ATPase,p97

>  <Form> (2,662)
free base

>  <CAS> (2,662)
1542705-92-9

>  <URL> (2,662)
http://selleckchem.com/products/cb-5083.html

$$$$
Riociguat(BAY 63-2521).cdx
csChFnd80/01132616052D

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>  <Formula> (2,663)
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>  <Name> (2,663)
Riociguat (BAY 63-2521)

>  <Synonyms> (2,663)
N/A

>  <Target> (2,663)
Guanylate Cyclase

>  <Form> (2,663)
free base

>  <CAS> (2,663)
625115-55-1

>  <URL> (2,663)
http://selleckchem.com/products/riociguat-bay-63-2521.html

$$$$
Resiquimod.cdx
csChFnd80/01132616052D

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C17H22N4O2

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Resiquimod (R-848)

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S28463

>  <Target> (2,664)
HCV,IFN,Interleukins,TLR,TNF-alpha

>  <Form> (2,664)
free base

>  <CAS> (2,664)
144875-48-9

>  <URL> (2,664)
http://selleckchem.com/products/resiquimod.html

$$$$
Radotinib (IY-5511).cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,668)
4082

>  <Formula> (2,668)
C12H15N3O4

>  <MolWeight> (2,668)
265.2652

>  <Cat> (2,668)
S8106

>  <Name> (2,668)
NSC59984

>  <Synonyms> (2,668)
N/A

>  <Target> (2,668)
p53

>  <Form> (2,668)
free base

>  <CAS> (2,668)
803647-40-7

>  <URL> (2,668)
http://selleckchem.com/products/nsc59984.html

$$$$
Cucurbitacin B.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,669)
4083

>  <Formula> (2,669)
C32H46O8

>  <MolWeight> (2,669)
558.70284

>  <Cat> (2,669)
S8165

>  <Name> (2,669)
Cucurbitacin B

>  <Synonyms> (2,669)
N/A

>  <Target> (2,669)
Microtubule Associated

>  <Form> (2,669)
free base

>  <CAS> (2,669)
6199-67-3

>  <URL> (2,669)
http://selleckchem.com/products/cucurbitacin-b.html

$$$$
Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx
csChFnd80/01132616052D

 32 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,670)
4084

>  <Formula> (2,670)
C21H28FN3O7

>  <MolWeight> (2,670)
453.4613232

>  <Cat> (2,670)
S8102

>  <Name> (2,670)
Z-VAD(OH)-FMK (Caspase Inhibitor VI)

>  <Synonyms> (2,670)
N/A

>  <Target> (2,670)
Caspase

>  <Form> (2,670)
free base

>  <CAS> (2,670)
161401-82-7

>  <URL> (2,670)
http://selleckchem.com/products/z-vad(oh)-fmk.html

$$$$
GlyH-101.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,671)
4085

>  <Formula> (2,671)
C19H15Br2N3O3

>  <MolWeight> (2,671)
493.1487

>  <Cat> (2,671)
S8094

>  <Name> (2,671)
GlyH-101

>  <Synonyms> (2,671)
N/A

>  <Target> (2,671)
CFTR

>  <Form> (2,671)
free base

>  <CAS> (2,671)
328541-79-3

>  <URL> (2,671)
http://selleckchem.com/products/glyh-101.html

$$$$
LM-3872.cdx
csChFnd80/01132616052D

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199666-03-0

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1198097-97-0

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SCH58261.cdx
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Adenosine Receptor

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160098-96-4

>  <URL> (2,674)
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csChFnd80/01132616052D

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HIF

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free base

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960539-70-2

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http://selleckchem.com/products/daprodustat.html

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MS023.cdx
csChFnd80/01132616052D

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1831110-54-3

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Chaetocin.cdx
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M  END
>  <Mol_ID> (2,677)
4091

>  <Formula> (2,677)
C30H28N6O6S4

>  <MolWeight> (2,677)
696.83992

>  <Cat> (2,677)
S8068

>  <Name> (2,677)
Chaetocin

>  <Synonyms> (2,677)
N/A

>  <Target> (2,677)
Anti-infection,G9a/GLP,Histone Methyltransferase,Thioredoxin Reductase

>  <Form> (2,677)
free base

>  <CAS> (2,677)
28097-03-2

>  <URL> (2,677)
http://selleckchem.com/products/chaetocin.html

$$$$
Pimavanserin (ACP-103).cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,678)
4092

>  <Formula> (2,678)
C54H74F2N6O10

>  <MolWeight> (2,678)
1005.1963664

>  <Cat> (2,678)
S8183

>  <Name> (2,678)
Pimavanserin tartrate

>  <Synonyms> (2,678)
ACP-103

>  <Target> (2,678)
5-HT Receptor

>  <Form> (2,678)
tartrate

>  <CAS> (2,678)
706782-28-7

>  <URL> (2,678)
http://selleckchem.com/products/pimavanserin.html

$$$$
ON123300.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,679)
4094

>  <Formula> (2,679)
C24H27N7O

>  <MolWeight> (2,679)
429.51748

>  <Cat> (2,679)
S8161

>  <Name> (2,679)
ON123300

>  <Synonyms> (2,679)
N/A

>  <Target> (2,679)
AMPK,CDK,c-RET,FGFR,PDGFR,Src

>  <Form> (2,679)
free base

>  <CAS> (2,679)
1357470-29-1

>  <URL> (2,679)
http://selleckchem.com/products/on123300.html

$$$$
PF-06447475.cdx
csChFnd80/01132616052D

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free base

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EGFR

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Free Base

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122520-85-8

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Apoptosis related,p53

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free base

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81624-55-7

>  <URL> (2,682)
http://selleckchem.com/products/nsc348884.html

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Epigenetic Reader Domain

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2070014-93-4

>  <URL> (2,683)
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 31 33  1  0  0  0  0
 33 34  3  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,684)
4100

>  <Formula> (2,684)
C26H23N7O2

>  <MolWeight> (2,684)
465.50652

>  <Cat> (2,684)
S8116

>  <Name> (2,684)
Acalabrutinib (ACP-196)

>  <Synonyms> (2,684)
N/A

>  <Target> (2,684)
BTK

>  <Form> (2,684)
free base

>  <CAS> (2,684)
1420477-60-6

>  <URL> (2,684)
http://selleckchem.com/products/acalabrutinib.html

$$$$
GSK591 (EPZ015866, GSK3203591).cdx
csChFnd80/01132616052D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.1395    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3520    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3520    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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  5  9  1  0  0  0  0
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M  END
>  <Mol_ID> (2,685)
4101

>  <Formula> (2,685)
C22H28N4O2

>  <MolWeight> (2,685)
380.48332

>  <Cat> (2,685)
S8111

>  <Name> (2,685)
GSK591

>  <Synonyms> (2,685)
EPZ015866, GSK3203591

>  <Target> (2,685)
Histone Methyltransferase,PRMT

>  <Form> (2,685)
free base

>  <CAS> (2,685)
1616391-87-7

>  <URL> (2,685)
http://selleckchem.com/products/gsk591-epz015866-gsk3203591.html

$$$$
AG-120 (Ivosidenib).cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,686)
4102

>  <Formula> (2,686)
C28H22ClF3N6O3

>  <MolWeight> (2,686)
582.9608896

>  <Cat> (2,686)
S8206

>  <Name> (2,686)
Ivosidenib (AG-120)

>  <Target> (2,686)
Dehydrogenase

>  <Form> (2,686)
free base

>  <CAS> (2,686)
1448347-49-6

>  <URL> (2,686)
http://selleckchem.com/products/ag-120-Ivosidenib.html

$$$$
Bitopertin (RG1678; RO-4917838).cdx
csChFnd80/01132616052D

 36 38  0  0  0  0  0  0  0  0999 V2000
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 19 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 27 34  2  0  0  0  0
 27 35  2  0  0  0  0
 27 36  1  0  0  0  0
M  END
>  <Mol_ID> (2,687)
4103

>  <Formula> (2,687)
C21H20F7N3O4S

>  <MolWeight> (2,687)
543.4550224

>  <Cat> (2,687)
S8219

>  <Name> (2,687)
Bitopertin

>  <Synonyms> (2,687)
RG1678, RO-4917838

>  <Target> (2,687)
Amino acid transporter,GlyT

>  <Form> (2,687)
free base

>  <CAS> (2,687)
845614-11-1

>  <URL> (2,687)
http://selleckchem.com/products/bitopertin-rg1678-ro-4917838.html

$$$$
Halofuginone.cdx
csChFnd80/01132616052D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 16  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  1  0  0  0
M  END
>  <Mol_ID> (2,688)
4104

>  <Formula> (2,688)
C16H17BrClN3O3

>  <MolWeight> (2,688)
414.68148

>  <Cat> (2,688)
S8144

>  <Name> (2,688)
Halofuginone

>  <Synonyms> (2,688)
RU-19110

>  <Target> (2,688)
DNA/RNA Synthesis,TGF-beta/Smad

>  <Form> (2,688)
free base

>  <CAS> (2,688)
55837-20-2

>  <URL> (2,688)
http://selleckchem.com/products/halofuginone.html

$$$$
HLCL-61.cdx
csChFnd80/01132616052D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.1575    4.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260    7.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    6.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    5.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410    4.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838    7.2364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    6.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9387    4.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0289    6.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7386    5.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9963    3.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483    3.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6963    2.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0896    2.5471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7979    1.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1764    1.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8858    2.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2822    2.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9762    1.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2703    0.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8740    0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1858    3.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8883    4.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9640    8.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9161    9.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4067    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,689)
4106

>  <Formula> (2,689)
C23H25ClN2O

>  <MolWeight> (2,689)
380.9104

>  <Cat> (2,689)
S8209

>  <Name> (2,689)
HLCL-61 HCL

>  <Synonyms> (2,689)
HLCL61

>  <Target> (2,689)
Histone Methyltransferase,PRMT

>  <Form> (2,689)
hydrochloride

>  <CAS> (2,689)
1158279-20-9

>  <URL> (2,689)
http://selleckchem.com/products/hlcl-61-hydrochloride.html

$$$$
SMER28.cdx
csChFnd80/01132616052D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (2,690)
4107

>  <Formula> (2,690)
C11H10BrN3

>  <MolWeight> (2,690)
264.1212

>  <Cat> (2,690)
S8240

>  <Name> (2,690)
SMER28

>  <Synonyms> (2,690)
N/A

>  <Target> (2,690)
Autophagy

>  <Form> (2,690)
free base

>  <CAS> (2,690)
307538-42-7

>  <URL> (2,690)
http://selleckchem.com/products/smer28.html

$$$$
RSL3.cdx
csChFnd80/01132616052D

 31 34  0  0  0  0  0  0  0  0999 V2000
    2.2638    6.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518    5.9458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260    6.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    8.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655    8.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    9.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    9.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    6.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    6.3460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8682    7.3359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5059    8.6882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1536    9.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4958    9.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2406    4.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507    4.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6130    2.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653    2.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9552    3.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5929    4.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1335   11.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8481    9.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8885   10.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2205    6.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2609    7.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5828    5.6213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5924    7.4777    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3276    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2872    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6591    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  4  1  0  0  0  0
 12 14  1  6  0  0  0
 10 15  1  1  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 29  2  0  0  0  0
 18 28  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,691)
4108

>  <Formula> (2,691)
C23H21ClN2O5

>  <MolWeight> (2,691)
440.87624

>  <Cat> (2,691)
S8155

>  <Name> (2,691)
RSL3

>  <Synonyms> (2,691)
(1S,3R)-RSL3

>  <Target> (2,691)
Ferroptosis,Peroxidases

>  <Form> (2,691)
free base

>  <CAS> (2,691)
1219810-16-8

>  <URL> (2,691)
http://selleckchem.com/products/rsl3.html

$$$$
ML264.cdx
csChFnd80/01132616052D

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    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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KLF

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free base

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1550008-55-3

>  <URL> (2,692)
http://selleckchem.com/products/ml264.html

$$$$
PD0166285.cdx
csChFnd80/01132616052D

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>  <Target> (2,693)
Apoptosis related,Chk,Wee1

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free base

>  <CAS> (2,693)
185039-89-8

>  <URL> (2,693)
http://selleckchem.com/products/pd0166285.html

$$$$
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Ponesimod

>  <Synonyms> (2,694)
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>  <Target> (2,694)
S1P Receptor

>  <Form> (2,694)
free base

>  <CAS> (2,694)
854107-55-4

>  <URL> (2,694)
http://selleckchem.com/products/ponesimod-act-128800.html

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free base

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1446502-11-9

>  <URL> (2,695)
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BI-78D3

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>  <Target> (2,701)
JNK

>  <Form> (2,701)
free base

>  <CAS> (2,701)
883065-90-5

>  <URL> (2,701)
http://selleckchem.com/products/bi-78d3.html

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FCCP

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Trifluoromethoxy carbonylcyanide phenylhydrazone, Carbonyl cyanide 4-(trifluoromethoxy)phenylhydrazone

>  <Target> (2,702)
ATPase,OXPHOS

>  <Form> (2,702)
free base

>  <CAS> (2,702)
370-86-5

>  <URL> (2,702)
http://selleckchem.com/products/fccp.html

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>  <Formula> (2,703)
C20H22N2O7S

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434.46288

>  <Cat> (2,703)
S8136

>  <Name> (2,703)
Sivelestat (ONO-5046)

>  <Synonyms> (2,703)
ONO5046, LY544349, EI546

>  <Target> (2,703)
Serine Protease

>  <Form> (2,703)
Free Base

>  <CAS> (2,703)
127373-66-4

>  <URL> (2,703)
http://selleckchem.com/products/sivelestat-ono-5046.html

$$$$
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csChFnd80/01132616052D

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>  <Target> (2,704)
PDE

>  <Form> (2,704)
free base

>  <CAS> (2,704)
1144035-53-9

>  <URL> (2,704)
http://selleckchem.com/products/pf-8380.html

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Casein Kinase

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free base

>  <CAS> (2,705)
186611-52-9

>  <URL> (2,705)
http://selleckchem.com/products/ic261.html

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Epigenetic Reader Domain

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free base

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1883429-21-7

>  <URL> (2,706)
http://selleckchem.com/products/bi-7273.html

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AMG 337

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c-Met

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free base

>  <CAS> (2,707)
1173699-31-4

>  <URL> (2,707)
http://selleckchem.com/products/amg-337.html

$$$$
ZM241385.cdx
csChFnd80/01132616052D

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ZM241385

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N/A

>  <Target> (2,708)
Adenosine Receptor

>  <Form> (2,708)
free base

>  <CAS> (2,708)
139180-30-6

>  <URL> (2,708)
http://selleckchem.com/products/zm241385.html

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NQDI-1.cdx
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NQDI-1

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ASK

>  <Form> (2,709)
free base

>  <CAS> (2,709)
175026-96-7

>  <URL> (2,709)
http://selleckchem.com/products/nqdi-1.html

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csChFnd80/01132616052D

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Tubercidin

>  <Synonyms> (2,710)
7-deaza-adenosine

>  <Target> (2,710)
DNA/RNA Synthesis,Fungal

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free base

>  <CAS> (2,710)
69-33-0

>  <URL> (2,710)
http://selleckchem.com/products/tubercidin.html

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Kobe0065

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Ras

>  <Form> (2,711)
free base

>  <CAS> (2,711)
436133-68-5

>  <URL> (2,711)
http://selleckchem.com/products/kobe0065.html

$$$$
MK-886 (L-663,536).cdx
csChFnd80/01132616052D

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>  <Formula> (2,712)
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>  <Cat> (2,712)
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>  <Name> (2,712)
MK-886

>  <Synonyms> (2,712)
L-663,536

>  <Target> (2,712)
FLAP

>  <Form> (2,712)
free base

>  <CAS> (2,712)
118414-82-7

>  <URL> (2,712)
http://selleckchem.com/products/mk-886-l-663-536.html

$$$$
Olmutinib (HM61713, BI 1482694).cdx
csChFnd80/01132616052D

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>  <Name> (2,713)
Olmutinib (BI 1482694)

>  <Synonyms> (2,713)
HM61713

>  <Target> (2,713)
BTK,EGFR

>  <Form> (2,713)
free base

>  <CAS> (2,713)
1353550-13-6

>  <URL> (2,713)
http://selleckchem.com/products/olmutinib-hm61713-bi-1482694.html

$$$$
IMR-1.cdx
csChFnd80/01132616052D

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>  <Target> (2,714)
Notch

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free base

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310456-65-6

>  <URL> (2,714)
http://selleckchem.com/products/imr-1.html

$$$$
IQ-1.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,715)
4135

>  <Formula> (2,715)
C21H22N4O2

>  <MolWeight> (2,715)
362.42498

>  <Cat> (2,715)
S8248

>  <Name> (2,715)
IQ-1

>  <Synonyms> (2,715)
N/A

>  <Target> (2,715)
PP2A,Wnt/beta-catenin

>  <Form> (2,715)
free base

>  <CAS> (2,715)
331001-62-8

>  <URL> (2,715)
http://selleckchem.com/products/iq-1.html

$$$$
5-Iodotubercidin.cdx
csChFnd80/01132616052D

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M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (2,716)
4136

>  <Formula> (2,716)
C11H13IN4O4

>  <MolWeight> (2,716)
392.14979

>  <Cat> (2,716)
S8314

>  <Name> (2,716)
5-Iodotubercidin

>  <Synonyms> (2,716)
NSC 113939, 5-ITu

>  <Target> (2,716)
Adenosine Kinase

>  <Form> (2,716)
free base

>  <CAS> (2,716)
24386-93-4

>  <URL> (2,716)
http://selleckchem.com/products/5-iodotubercidin.html

$$$$
RS-1.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,717)
4137

>  <Formula> (2,717)
C20H16Br2N2O3S

>  <MolWeight> (2,717)
524.22564

>  <Cat> (2,717)
S8234

>  <Name> (2,717)
RS-1

>  <Synonyms> (2,717)
N/A

>  <Target> (2,717)
CRISPR/Cas9,RAD51

>  <Form> (2,717)
free base

>  <CAS> (2,717)
312756-74-4

>  <URL> (2,717)
http://selleckchem.com/products/rs-1.html

$$$$
S4684 Sildenafil.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,718)
4138

>  <Formula> (2,718)
C22H30N6O4S

>  <MolWeight> (2,718)
474.5764

>  <Cat> (2,718)
S4684

>  <Name> (2,718)
Sildenafil

>  <Synonyms> (2,718)
Revatio, UK-92480, Viagra

>  <Target> (2,718)
PDE

>  <Form> (2,718)
free base

>  <CAS> (2,718)
139755-83-2

>  <URL> (2,718)
http://selleckchem.com/products/sildenafil.html

$$$$
CCF642.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,719)
4139

>  <Formula> (2,719)
C15H10N2O4S3

>  <MolWeight> (2,719)
378.4459

>  <Cat> (2,719)
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AC1LYELL

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PDI

>  <Form> (2,719)
free base

>  <CAS> (2,719)
346640-08-2

>  <URL> (2,719)
http://selleckchem.com/products/ccf642.html

$$$$
7,8-Dihydroxyflavone.cdx
csChFnd80/01132616052D

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C15H10O4

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>  <Name> (2,720)
7,8-Dihydroxyflavone

>  <Synonyms> (2,720)
7,8-DHF

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Trk receptor

>  <Form> (2,720)
free base

>  <CAS> (2,720)
38183-03-8

>  <URL> (2,720)
http://selleckchem.com/products/7-8-dihydroxyflavone.html

$$$$
ITSA-1 (ITSA1).cdx
csChFnd80/01132616052D

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C13H7Cl2N3O

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S8323

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ITSA-1 (ITSA1)

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N/A

>  <Target> (2,721)
HDAC

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free base

>  <CAS> (2,721)
200626-61-5

>  <URL> (2,721)
http://selleckchem.com/products/itsa-1-itsa1.html

$$$$
LY3023414.cdx
csChFnd80/01132616052D

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4144

>  <Formula> (2,722)
C23H26N4O3

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>  <Name> (2,722)
Samotolisib (LY3023414)

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GTPL8918

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DNA-PK,mTOR,PI3K

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free base

>  <CAS> (2,722)
1386874-06-1

>  <URL> (2,722)
http://selleckchem.com/products/ly3023414.html

$$$$
SR-12813.cdx
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HMG-CoA Reductase

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free base

>  <CAS> (2,723)
126411-39-0

>  <URL> (2,723)
http://selleckchem.com/products/sr-12813.html

$$$$
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C18H19BrN2S

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Fatostatin (125B11) HBr

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Fatostatin A

>  <Target> (2,724)
Fatty Acid Synthase,SREBP

>  <Form> (2,724)
hydrobromide

>  <CAS> (2,724)
298197-04-3

>  <URL> (2,724)
https://www.selleckchem.com/products/fatostatin-hbr.html

$$$$
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csChFnd80/01132616052D

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C24H24FN7O

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>  <Cat> (2,725)
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>  <Name> (2,725)
Selonsertib (GS-4997)

>  <Synonyms> (2,725)
N/A

>  <Target> (2,725)
ASK

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free base

>  <CAS> (2,725)
1448428-04-3

>  <URL> (2,725)
http://selleckchem.com/products/selonsertib-gs-4997.html

$$$$
ÐÂ½¨ CS ChemDraw Drawing.cdx
csChFnd80/01132616052D

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C23H22N4O3S2

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>  <Name> (2,726)
HA15

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N/A

>  <Target> (2,726)
HSP (HSP90)

>  <Form> (2,726)
free base

>  <CAS> (2,726)
1609402-14-3

>  <URL> (2,726)
http://selleckchem.com/products/ha15.html

$$$$
Saccharin 1-methylimidazole (SMI).cdx
csChFnd80/01132616052D

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Saccharin 1-methylimidazole (SMI)

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DNA/RNA Synthesis

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free base

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482333-74-4

>  <URL> (2,727)
http://selleckchem.com/products/saccharin-1-methylimidazole-smi.html

$$$$
SQ22536.cdx
csChFnd80/01132616052D

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9-(tetrahydrofuran-2-yl)-9h-purin-6-amine

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cAMP

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free base

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17318-31-9

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ÐÂ½¨ CS ChemDraw Drawing.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,729)
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>  <Formula> (2,729)
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>  <Cat> (2,729)
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>  <Name> (2,729)
NSC87877

>  <Synonyms> (2,729)
N/A

>  <Target> (2,729)
phosphatase

>  <Form> (2,729)
sodium salt

>  <CAS> (2,729)
56932-43-5

>  <URL> (2,729)
http://selleckchem.com/products/nsc87877.html

$$$$
MK-4101.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,730)
4153

>  <Formula> (2,730)
C24H24F5N5O

>  <MolWeight> (2,730)
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>  <Cat> (2,730)
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>  <Name> (2,730)
MK-4101

>  <Synonyms> (2,730)
N/A

>  <Target> (2,730)
Hedgehog/Smoothened

>  <Form> (2,730)
free base

>  <CAS> (2,730)
935273-79-3

>  <URL> (2,730)
http://selleckchem.com/products/mk-4101.html

$$$$
VO-Ohpic.cdx
csChFnd80/01132616052D

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4154

>  <Formula> (2,731)
C12H15N2O11V

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>  <Cat> (2,731)
S8174

>  <Name> (2,731)
VO-Ohpic trihydrate

>  <Synonyms> (2,731)
N/A

>  <Target> (2,731)
PTEN

>  <Form> (2,731)
trihydrate

>  <CAS> (2,731)
476310-60-8

>  <URL> (2,731)
http://selleckchem.com/products/vo-ohpic.html

$$$$
EAI045.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,732)
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>  <Formula> (2,732)
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>  <MolWeight> (2,732)
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>  <Cat> (2,732)
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>  <Name> (2,732)
EAI045

>  <Synonyms> (2,732)
N/A

>  <Target> (2,732)
EGFR

>  <Form> (2,732)
free base

>  <CAS> (2,732)
1942114-09-1

>  <URL> (2,732)
http://selleckchem.com/products/eai045.html

$$$$
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M  END
>  <Mol_ID> (2,733)
4156

>  <Formula> (2,733)
C104H178N26O25S2

>  <MolWeight> (2,733)
2256.81532

>  <Cat> (2,733)
S8309

>  <Name> (2,733)
ATI-2341

>  <Synonyms> (2,733)
N/A

>  <Target> (2,733)
CXCR

>  <Form> (2,733)
free base

>  <CAS> (2,733)
1337878-62-2

>  <URL> (2,733)
http://selleckchem.com/products/ati-2341.html

$$$$
Shikonin.cdx
csChFnd80/01132616052D

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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
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 10  5  1  0  0  0  0
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  6 12  1  0  0  0  0
 10  9  1  0  0  0  0
  8  7  1  0  0  0  0
  7 13  2  0  0  0  0
  3 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
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 15 21  1  6  0  0  0
M  END
>  <Mol_ID> (2,734)
4157

>  <Formula> (2,734)
C16H16O5

>  <MolWeight> (2,734)
288.29524

>  <Cat> (2,734)
S8279

>  <Name> (2,734)
Shikonin (C.I. 75535)

>  <Synonyms> (2,734)
Anchusin, Anchusa acid, Alkanna Red, Isoarnebin 4, NSC 252844

>  <Target> (2,734)
Anti-infection,Chloride Channel,COVID-19,NF-¦ÊB,PKM,Proteasome,TNF-alpha

>  <Form> (2,734)
free base

>  <CAS> (2,734)
54952-43-1

>  <URL> (2,734)
http://selleckchem.com/products/shikonin.html

$$$$
KYA1797K.cdx
csChFnd80/01132616052D

 28 30  0  0  0  0  0  0  0  0999 V2000
   10.5201    6.3914    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7675    7.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5485    8.4098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1657    8.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5301    7.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5384    9.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8907    9.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8807   10.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2330    9.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2229   10.6549    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
   14.5183   11.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5301    9.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0149    6.3914    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2085    5.5923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 26 27  2  0  0  0  0
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M  END
>  <Mol_ID> (2,735)
4158

>  <Formula> (2,735)
C17H11KN2O6S2

>  <MolWeight> (2,735)
442.50734

>  <Cat> (2,735)
S8327

>  <Name> (2,735)
KYA1797K

>  <Synonyms> (2,735)
N/A

>  <Target> (2,735)
Wnt/beta-catenin

>  <Form> (2,735)
potassium salt

>  <CAS> (2,735)
1956356-56-1

>  <URL> (2,735)
http://selleckchem.com/products/kya1797k.html

$$$$
Necrosulfonamide.cdx
csChFnd80/01132616052D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.0903    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1903    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1903    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2132    0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5447    1.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5903    3.6331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    5.0282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    2.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6734    2.7283    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   18.5270    4.1206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9523    2.1588    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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 15 29  1  0  0  0  0
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M  END
>  <Mol_ID> (2,736)
4159

>  <Formula> (2,736)
C18H15N5O6S2

>  <MolWeight> (2,736)
461.4716

>  <Cat> (2,736)
S8251

>  <Name> (2,736)
Necrosulfonamide

>  <Synonyms> (2,736)
N/A

>  <Target> (2,736)
Mixed Lineage Kinase

>  <Form> (2,736)
free base

>  <CAS> (2,736)
1360614-48-7

>  <URL> (2,736)
http://selleckchem.com/products/necrosulfonamide.html

$$$$
RK-33.cdx
csChFnd80/01132616052D

 32 36  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2307    2.4646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2939    3.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,737)
4160

>  <Formula> (2,737)
C23H20N6O3

>  <MolWeight> (2,737)
428.4433

>  <Cat> (2,737)
S8246

>  <Name> (2,737)
RK-33

>  <Synonyms> (2,737)
N/A

>  <Target> (2,737)
Apoptosis related,DNA/RNA Synthesis

>  <Form> (2,737)
free base

>  <CAS> (2,737)
1070773-09-9

>  <URL> (2,737)
http://selleckchem.com/products/rk-33.html

$$$$
WNK463.cdx
csChFnd80/01132616052D

 33 36  0  0  0  0  0  0  0  0999 V2000
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WNK463

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N/A

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Serine/threonin kinase

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free base

>  <CAS> (2,738)
2012607-27-9

>  <URL> (2,738)
http://selleckchem.com/products/wnk463.html

$$$$
CeMMEC13.cdx
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CeMMEC13

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N/A

>  <Target> (2,739)
DNA/RNA Synthesis

>  <Form> (2,739)
free base

>  <CAS> (2,739)
1790895-25-8

>  <URL> (2,739)
http://selleckchem.com/products/cemmec13.html

$$$$
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>  <Mol_ID> (2,740)
4163

>  <Formula> (2,740)
C23H20F2N2O4S

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>  <Name> (2,740)
RHPS 4 methosulfate

>  <Synonyms> (2,740)
NSC714187

>  <Target> (2,740)
Telomerase

>  <Form> (2,740)
methyl sulfate

>  <CAS> (2,740)
390362-78-4

>  <URL> (2,740)
http://selleckchem.com/products/rhps4-nsc714187.html

$$$$
APS-2-79.cdx
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S8355

>  <Name> (2,741)
APS-2-79 HCl

>  <Synonyms> (2,741)
N/A

>  <Target> (2,741)
MEK

>  <Form> (2,741)
hydrochloride

>  <CAS> (2,741)
2002381-31-7

>  <URL> (2,741)
http://selleckchem.com/products/aps-2-79.html

$$$$
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>  <Name> (2,742)
NSC228155

>  <Synonyms> (2,742)
N/A

>  <Target> (2,742)
EGFR

>  <Form> (2,742)
free base

>  <CAS> (2,742)
113104-25-9

>  <URL> (2,742)
http://selleckchem.com/products/nsc228155.html

$$$$
ZK756326.cdx
csChFnd80/01132616052D

 28 28  0  0  0  0  0  0  0  0999 V2000
    5.7099    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,743)
4167

>  <Formula> (2,743)
C21H30Cl2N2O3

>  <MolWeight> (2,743)
429.3805

>  <Cat> (2,743)
S8324

>  <Name> (2,743)
ZK756326 2HCl

>  <Synonyms> (2,743)
N/A

>  <Target> (2,743)
CCR

>  <Form> (2,743)
Dihydrochloride

>  <CAS> (2,743)
874911-96-3

>  <URL> (2,743)
http://selleckchem.com/products/zk756326.html

$$$$
Deguelin.cdx
csChFnd80/01132616052D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 27 28  1  0  0  0  0
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  9 30  1  1  0  0  0
  8 31  1  1  0  0  0
M  END
>  <Mol_ID> (2,744)
4168

>  <Formula> (2,744)
C23H22O6

>  <MolWeight> (2,744)
394.41718

>  <Cat> (2,744)
S8132

>  <Name> (2,744)
Deguelin

>  <Synonyms> (2,744)
(-)-Deguelin, (-)-cis-Deguelin

>  <Target> (2,744)
Akt,PI3K

>  <Form> (2,744)
free base

>  <CAS> (2,744)
522-17-8

>  <URL> (2,744)
http://selleckchem.com/products/deguelin.html

$$$$
BAW2881 (NVP-BAW2881).cdx
csChFnd80/01132616052D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,745)
4169

>  <Formula> (2,745)
C22H15F3N4O2

>  <MolWeight> (2,745)
424.3753096

>  <Cat> (2,745)
S8189

>  <Name> (2,745)
BAW2881 (NVP-BAW2881)

>  <Synonyms> (2,745)
N/A

>  <Target> (2,745)
c-RET,Raf,VEGFR

>  <Form> (2,745)
free base

>  <CAS> (2,745)
861875-60-7

>  <URL> (2,745)
http://selleckchem.com/products/baw2881-nvp-baw2881.html

$$$$
Leukadherin-1.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,746)
4170

>  <Formula> (2,746)
C22H15NO4S2

>  <MolWeight> (2,746)
421.4888

>  <Cat> (2,746)
S8306

>  <Name> (2,746)
Leukadherin-1

>  <Synonyms> (2,746)
N/A

>  <Target> (2,746)
Complement System,Integrin

>  <Form> (2,746)
free base

>  <CAS> (2,746)
344897-95-6

>  <URL> (2,746)
http://selleckchem.com/products/leukadherin-1.html

$$$$
CPI-637.cdx
csChFnd80/01132616052D

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    4.3080    7.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    7.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8736    6.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
  4 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  6  0  0  0
 19 24  2  0  0  0  0
 10 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 10  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,747)
4171

>  <Formula> (2,747)
C22H22N6O

>  <MolWeight> (2,747)
386.44968

>  <Cat> (2,747)
S8190

>  <Name> (2,747)
CPI-637

>  <Synonyms> (2,747)
N/A

>  <Target> (2,747)
Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (2,747)
free base

>  <CAS> (2,747)
1884712-47-3

>  <URL> (2,747)
http://selleckchem.com/products/cpi-637.html

$$$$
Pamapimod.cdx
csChFnd80/01132616052D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   12.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
  7 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 23 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,748)
4172

>  <Formula> (2,748)
C19H20F2N4O4

>  <MolWeight> (2,748)
406.3833064

>  <Cat> (2,748)
S8125

>  <Name> (2,748)
Pamapimod

>  <Synonyms> (2,748)
R-1503,Ro4402257

>  <Target> (2,748)
p38 MAPK

>  <Form> (2,748)
free base

>  <CAS> (2,748)
449811-01-2

>  <URL> (2,748)
http://selleckchem.com/products/pamapimod-r-1503-ro4402257.html

$$$$
Alantolactone.cdx
csChFnd80/01132616052D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  1  0  0  0
 11 12  1  0  0  0  0
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  9 13  1  1  0  0  0
  5 14  1  1  0  0  0
  3 15  1  1  0  0  0
 12 16  2  0  0  0  0
 11 17  2  0  0  0  0
  9 18  1  6  0  0  0
  8 19  1  6  0  0  0
M  END
>  <Mol_ID> (2,749)
4173

>  <Formula> (2,749)
C15H20O2

>  <MolWeight> (2,749)
232.3181

>  <Cat> (2,749)
S8318

>  <Name> (2,749)
Alantolactone

>  <Synonyms> (2,749)
helenin, helenine, Eupatal

>  <Target> (2,749)
TGF-beta/Smad

>  <Form> (2,749)
free base

>  <CAS> (2,749)
546-43-0

>  <URL> (2,749)
http://selleckchem.com/products/alantolactone.html

$$$$
ML390.cdx
csChFnd80/01132616052D

 29 31  0  0  0  0  0  0  0  0999 V2000
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    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,750)
4174

>  <Formula> (2,750)
C21H21F3N2O3

>  <MolWeight> (2,750)
406.3982496

>  <Cat> (2,750)
S8382

>  <Name> (2,750)
ML390

>  <Synonyms> (2,750)
N/A

>  <Target> (2,750)
Dehydrogenase

>  <Form> (2,750)
free base

>  <CAS> (2,750)
2029049-79-2

>  <URL> (2,750)
http://selleckchem.com/products/ml390.html

$$$$
SKL2001.cdx
csChFnd80/01132616052D

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 10  6  1  0  0  0  0
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M  END
>  <Mol_ID> (2,751)
4175

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>  <Target> (2,751)
Wnt/beta-catenin

>  <Form> (2,751)
free base

>  <CAS> (2,751)
909089-13-0

>  <URL> (2,751)
http://selleckchem.com/products/skl2001.html

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AS101.cdx
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C2H8Cl3NO2Te

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S8301

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Ossirene

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AS101

>  <Target> (2,752)
Immunology & Inflammation related,Interleukins

>  <Form> (2,752)
Coordination Co

>  <CAS> (2,752)
106566-58-9

>  <URL> (2,752)
http://selleckchem.com/products/as101.html

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BFH772.cdx
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>  <Formula> (2,753)
C23H16F3N3O3

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439.3866496

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S8188

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BFH772

>  <Synonyms> (2,753)
BFH 772, BFH-772

>  <Target> (2,753)
VEGFR

>  <Form> (2,753)
free base

>  <CAS> (2,753)
890128-81-1

>  <URL> (2,753)
http://selleckchem.com/products/bfh772.html

$$$$
CPI-1205.cdx
csChFnd80/01132616052D

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>  <Formula> (2,754)
C27H33F3N4O3

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S8353

>  <Name> (2,754)
Lirametostat (CPI-1205)

>  <Synonyms> (2,754)
CPI 1205, CPI1205

>  <Target> (2,754)
EZH1/2,Histone Methyltransferase

>  <Form> (2,754)
free base

>  <CAS> (2,754)
1621862-70-1

>  <URL> (2,754)
http://selleckchem.com/products/cpi-1205.html

$$$$
AZD9496.cdx
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AZD9496

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N/A

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Estrogen/progestogen Receptor

>  <Form> (2,755)
free base

>  <CAS> (2,755)
1639042-08-2

>  <URL> (2,755)
http://selleckchem.com/products/azd9496.html

$$$$
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NT157

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>  <Target> (2,756)
IGF-1R

>  <Form> (2,756)
free base

>  <CAS> (2,756)
1384426-12-3

>  <URL> (2,756)
http://selleckchem.com/products/nt157.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (2,757)
4183

>  <Formula> (2,757)
C20H25N3O2

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339.4314

>  <Cat> (2,757)
S1073

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BML-210 (CAY10433)

>  <Synonyms> (2,757)
N/A

>  <Target> (2,757)
HDAC

>  <Form> (2,757)
Free Base

>  <CAS> (2,757)
537034-17-6

>  <URL> (2,757)
http://www.selleck.cn/products/bml210-cay10433.html

$$$$
BGP-15.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,758)
4187

>  <Formula> (2,758)
C14H24Cl2N4O2

>  <MolWeight> (2,758)
351.27196

>  <Cat> (2,758)
S8370

>  <Name> (2,758)
BGP-15 2HCl

>  <Synonyms> (2,758)
N/A

>  <Target> (2,758)
PARP

>  <Form> (2,758)
dihydrochloride

>  <CAS> (2,758)
66611-37-8

>  <URL> (2,758)
http://selleckchem.com/products/bgp-15.html

$$$$
HPI-4 (Ciliobrevin A).cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,759)
4188

>  <Formula> (2,759)
C17H9Cl2N3O2

>  <MolWeight> (2,759)
358.17826

>  <Cat> (2,759)
S8249

>  <Name> (2,759)
HPI-4 (Ciliobrevin A)

>  <Synonyms> (2,759)
Hedgehog Pathway Inhibitor 4

>  <Target> (2,759)
Hedgehog/Smoothened

>  <Form> (2,759)
free base

>  <CAS> (2,759)
302803-72-1

>  <URL> (2,759)
http://selleckchem.com/products/hpi-4-ciliobrevin-a.html

$$$$
ARRY-380 (ONT-380, Irbinitinib).cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,760)
4189

>  <Formula> (2,760)
C26H24N8O2

>  <MolWeight> (2,760)
480.52116

>  <Cat> (2,760)
S8362

>  <Name> (2,760)
Tucatinib

>  <Synonyms> (2,760)
Irbinitinib, ONT-380, ARRY-380

>  <Target> (2,760)
EGFR,HER2

>  <Form> (2,760)
free base

>  <CAS> (2,760)
937263-43-9

>  <URL> (2,760)
http://selleckchem.com/products/arry-380-ont-380.html

$$$$
CPI-455.cdx
csChFnd80/01132616052D

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Histone Demethylase,JMJD

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mTOR,PI3K

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1382979-44-3

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1005264-47-0

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M  END
>  <Mol_ID> (2,765)
4194

>  <Formula> (2,765)
C15H18ClIN2O2S

>  <MolWeight> (2,765)
452.73809

>  <Cat> (2,765)
S8388

>  <Name> (2,765)
ML-7 HCl

>  <Synonyms> (2,765)
N/A

>  <Target> (2,765)
MLCK,PKA,PKC

>  <Form> (2,765)
hydrochloride

>  <CAS> (2,765)
110448-33-4

>  <URL> (2,765)
http://selleckchem.com/products/ml-7.html

$$$$
UNC3866.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,766)
4195

>  <Formula> (2,766)
C43H66N6O8

>  <MolWeight> (2,766)
795.01954

>  <Cat> (2,766)
S8359

>  <Name> (2,766)
UNC3866

>  <Synonyms> (2,766)
N/A

>  <Target> (2,766)
Histone Methyltransferase

>  <Form> (2,766)
free base

>  <CAS> (2,766)
1872382-47-2

>  <URL> (2,766)
http://selleckchem.com/products/unc3866.html

$$$$
Etomoxir (Na salt).cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,767)
4196

>  <Formula> (2,767)
C15H18ClNaO4

>  <MolWeight> (2,767)
320.74379

>  <Cat> (2,767)
S8244

>  <Name> (2,767)
Etomoxir sodium salt

>  <Synonyms> (2,767)
(R)-(+)-Etomoxir sodium salt

>  <Target> (2,767)
Apoptosis related,CPT,Transferase

>  <Form> (2,767)
sodium salt

>  <CAS> (2,767)
828934-41-4

>  <URL> (2,767)
http://selleckchem.com/products/etomoxir-na-salt.html

$$$$
CZ415.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,768)
4197

>  <Formula> (2,768)
C22H29N5O4S

>  <MolWeight> (2,768)
459.56176

>  <Cat> (2,768)
S8298

>  <Name> (2,768)
CZ415

>  <Synonyms> (2,768)
N/A

>  <Target> (2,768)
mTOR

>  <Form> (2,768)
free base

>  <CAS> (2,768)
1429639-50-8

>  <URL> (2,768)
http://selleckchem.com/products/cz415.html

$$$$
XMD16-5.cdx
csChFnd80/01132616052D

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1316695-35-8

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>  <URL> (2,772)
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S8365

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Apoptozole

>  <Synonyms> (2,773)
Apoptosis Activator VII

>  <Target> (2,773)
Apoptosis related,HSP (HSP90)

>  <Form> (2,773)
free base

>  <CAS> (2,773)
1054543-47-3

>  <URL> (2,773)
http://selleckchem.com/products/apoptozole.html

$$$$
XMU-MP-1.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,774)
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>  <Formula> (2,774)
C17H16N6O3S2

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>  <Name> (2,774)
XMU-MP-1

>  <Synonyms> (2,774)
N/A

>  <Target> (2,774)
MST

>  <Form> (2,774)
free base

>  <CAS> (2,774)
2061980-01-4

>  <URL> (2,774)
http://selleckchem.com/products/xmu-mp-1.html

$$$$
ZINC00881524 (ROCK inhibitor).cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,775)
4206

>  <Formula> (2,775)
C21H20N2O3S

>  <MolWeight> (2,775)
380.4601

>  <Cat> (2,775)
S8448

>  <Name> (2,775)
ZINC00881524 (ROCK inhibitor)

>  <Synonyms> (2,775)
N/A

>  <Target> (2,775)
ROCK

>  <Form> (2,775)
free base

>  <CAS> (2,775)
557782-81-7

>  <URL> (2,775)
http://selleckchem.com/products/zinc00881524-rock-inhibitor.html

$$$$
SRT2183.cdx
csChFnd80/01132616052D

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4208

>  <Formula> (2,776)
C27H24N4O2S

>  <MolWeight> (2,776)
468.57006

>  <Cat> (2,776)
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>  <Name> (2,776)
SRT2183

>  <Synonyms> (2,776)
N/A

>  <Target> (2,776)
Sirtuin

>  <Form> (2,776)
free base

>  <CAS> (2,776)
1001908-89-9

>  <URL> (2,776)
http://selleckchem.com/products/srt2183.html

$$$$
UNC0638.cdx
csChFnd80/01132616052D

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UNC0638

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Antiviral,G9a/GLP,Histone Methyltransferase

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free base

>  <CAS> (2,777)
1255580-76-7

>  <URL> (2,777)
http://selleckchem.com/products/unc0638.html

$$$$
Monastrol.cdx
csChFnd80/01132616052D

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S8439

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Monastrol

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(¡À)-Monastrol

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Kinesin

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free base

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329689-23-8

>  <URL> (2,778)
http://selleckchem.com/products/monastrol.html

$$$$
Capsazepine.cdx
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>  <Name> (2,779)
Capsazepine

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N/A

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TRP Channel

>  <Form> (2,779)
free base

>  <CAS> (2,779)
138977-28-3

>  <URL> (2,779)
http://selleckchem.com/products/capsazepine.html

$$$$
S49076.cdx
csChFnd80/01132616052D

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free base

>  <CAS> (2,780)
1265965-22-7

>  <URL> (2,780)
http://selleckchem.com/products/s49076.html

$$$$
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M  END
>  <Mol_ID> (2,781)
4213

>  <Formula> (2,781)
C20H19FN4O2S

>  <MolWeight> (2,781)
398.4538632

>  <Cat> (2,781)
S8261

>  <Name> (2,781)
GSK583

>  <Synonyms> (2,781)
N/A

>  <Target> (2,781)
Interleukins,RIP kinase,TNF-alpha

>  <Form> (2,781)
free base

>  <CAS> (2,781)
1346547-00-9

>  <URL> (2,781)
http://selleckchem.com/products/gsk583.html

$$$$
TAK-063.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,782)
4214

>  <Formula> (2,782)
C23H17FN6O2

>  <MolWeight> (2,782)
428.4184832

>  <Cat> (2,782)
S8459

>  <Name> (2,782)
TAK-063

>  <Synonyms> (2,782)
Balipodect

>  <Target> (2,782)
PDE

>  <Form> (2,782)
free base

>  <CAS> (2,782)
1238697-26-1

>  <URL> (2,782)
http://selleckchem.com/products/tak-063.html

$$$$
1400W.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,783)
4215

>  <Formula> (2,783)
C10H17Cl2N3

>  <MolWeight> (2,783)
250.16808

>  <Cat> (2,783)
S8337

>  <Name> (2,783)
1400W 2HCl

>  <Synonyms> (2,783)
N-(3-(Aminomethyl)benzyl)acetamidine

>  <Target> (2,783)
NOS

>  <Form> (2,783)
dihydrochloride

>  <CAS> (2,783)
214358-33-5

>  <URL> (2,783)
http://selleckchem.com/products/1400w.html

$$$$
ARQ 092.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,784)
4216

>  <Formula> (2,784)
C27H25ClN6

>  <MolWeight> (2,784)
468.9806

>  <Cat> (2,784)
S8339

>  <Name> (2,784)
Miransertib (ARQ 092) HCl

>  <Synonyms> (2,784)
Miransertib

>  <Target> (2,784)
Akt

>  <Form> (2,784)
hydrochloride

>  <CAS> (2,784)
1313883-00-9

>  <URL> (2,784)
http://selleckchem.com/products/arq-092.html

$$$$
KRIBB11.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,785)
4218

>  <Formula> (2,785)
C13H12N6O2

>  <MolWeight> (2,785)
284.27338

>  <Cat> (2,785)
S8402

>  <Name> (2,785)
KRIBB11

>  <Synonyms> (2,785)
N/A

>  <Target> (2,785)
Apoptosis related,HSP (HSP90)

>  <Form> (2,785)
free base

>  <CAS> (2,785)
342639-96-7

>  <URL> (2,785)
http://selleckchem.com/products/kribb11.html

$$$$
Importazole.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,786)
4219

>  <Formula> (2,786)
C20H22N4

>  <MolWeight> (2,786)
318.41548

>  <Cat> (2,786)
S8446

>  <Name> (2,786)
Importazole

>  <Synonyms> (2,786)
N/A

>  <Target> (2,786)
Apoptosis related

>  <Form> (2,786)
free base

>  <CAS> (2,786)
662163-81-7

>  <URL> (2,786)
http://selleckchem.com/products/importazole.html

$$$$
RRx-001.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,787)
4220

>  <Formula> (2,787)
C5H6BrN3O5

>  <MolWeight> (2,787)
268.02224

>  <Cat> (2,787)
S8405

>  <Name> (2,787)
RRx-001

>  <Synonyms> (2,787)
N/A

>  <Target> (2,787)
Apoptosis related,Dehydrogenase

>  <Form> (2,787)
free base

>  <CAS> (2,787)
925206-65-1

>  <URL> (2,787)
http://selleckchem.com/products/rrx-001.html

$$$$
PNU-74654.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,788)
4221

>  <Formula> (2,788)
C19H16N2O3

>  <MolWeight> (2,788)
320.34194

>  <Cat> (2,788)
S8429

>  <Name> (2,788)
PNU-74654

>  <Synonyms> (2,788)
N/A

>  <Target> (2,788)
Wnt/beta-catenin

>  <Form> (2,788)
free base

>  <CAS> (2,788)
113906-27-7

>  <URL> (2,788)
http://selleckchem.com/products/pnu-74654.html

$$$$
S8275-eFT-508.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,789)
4222

>  <Formula> (2,789)
C17H20N6O2

>  <MolWeight> (2,789)
340.3797

>  <Cat> (2,789)
S8275

>  <Name> (2,789)
Tomivosertib (eFT-508)

>  <Synonyms> (2,789)
N/A

>  <Target> (2,789)
eIF,MNK,PD-1/PD-L1

>  <Form> (2,789)
free base

>  <CAS> (2,789)
1849590-01-7

>  <URL> (2,789)
http://selleckchem.com/products/eft-508.html

$$$$
BH3I-1.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,790)
4224

>  <Formula> (2,790)
C15H14BrNO3S2

>  <MolWeight> (2,790)
400.31056

>  <Cat> (2,790)
S8177

>  <Name> (2,790)
BH3I-1

>  <Synonyms> (2,790)
N/A

>  <Target> (2,790)
Bcl-2

>  <Form> (2,790)
free base

>  <CAS> (2,790)
300817-68-9

>  <URL> (2,790)
http://selleckchem.com/products/bh3i-1.html

$$$$

csChFnd80/01132616052D

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1370256-78-2

>  <URL> (2,791)
http://www.selleck.cn/products/sklb4771-flt3-in1.html

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free base

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1554458-53-5

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http://selleckchem.com/products/bay-1217389.html

$$$$
Thiomyristoyl.cdx
csChFnd80/01132616052D

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free base

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1429749-41-6

>  <URL> (2,793)
http://selleckchem.com/products/thiomyristoyl.html

$$$$
ASP8273 (Naquotinib).cdx
csChFnd80/01132616052D

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M  END
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>  <Formula> (2,794)
C30H42N8O3

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S8412

>  <Name> (2,794)
Naquotinib(ASP8273)

>  <Synonyms> (2,794)
N/A

>  <Target> (2,794)
EGFR

>  <Form> (2,794)
free base

>  <CAS> (2,794)
1448232-80-1

>  <URL> (2,794)
http://selleckchem.com/products/naquotinib-asp8273.html

$$$$
LXR-623 (WAY-252623).cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,795)
4229

>  <Formula> (2,795)
C21H12ClF5N2

>  <MolWeight> (2,795)
422.778396

>  <Cat> (2,795)
S8390

>  <Name> (2,795)
LXR-623 (WAY-252623)

>  <Synonyms> (2,795)
N/A

>  <Target> (2,795)
Liver X Receptor

>  <Form> (2,795)
free base

>  <CAS> (2,795)
875787-07-8

>  <URL> (2,795)
http://selleckchem.com/products/lxr-623-way-252623.html

$$$$
ONO-4059 (GS-4059).cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,796)
4230

>  <Formula> (2,796)
C25H23ClN6O3

>  <MolWeight> (2,796)
490.94152

>  <Cat> (2,796)
S8166

>  <Name> (2,796)
tirabrutinib(ONO-4059) hydrochloride

>  <Synonyms> (2,796)
GS-4059

>  <Target> (2,796)
BTK

>  <Form> (2,796)
hydrochloride

>  <CAS> (2,796)
1439901-97-9

>  <URL> (2,796)
http://selleckchem.com/products/ono-4059-gs-4059.html

$$$$
Salermide.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,797)
4231

>  <Formula> (2,797)
C26H22N2O2

>  <MolWeight> (2,797)
394.46508

>  <Cat> (2,797)
S8460

>  <Name> (2,797)
Salermide

>  <Synonyms> (2,797)
N/A

>  <Target> (2,797)
Sirtuin

>  <Form> (2,797)
free base

>  <CAS> (2,797)
1105698-15-4

>  <URL> (2,797)
http://selleckchem.com/products/salermide.html

$$$$
S8291 Atractylenolide I.cdx
csChFnd80/01132616052D

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4232

>  <Formula> (2,798)
C15H18O2

>  <MolWeight> (2,798)
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>  <Cat> (2,798)
S8291

>  <Name> (2,798)
Atractylenolide I

>  <Synonyms> (2,798)
N/A

>  <Target> (2,798)
Immunology & Inflammation related

>  <Form> (2,798)
free base

>  <CAS> (2,798)
73069-13-3

>  <URL> (2,798)
http://selleckchem.com/products/atractylenolide-i.html

$$$$
ABBV-075 (Mivebresib).cdx
csChFnd80/01132616052D

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Mivebresib (ABBV-075)

>  <Synonyms> (2,799)
N/A

>  <Target> (2,799)
Apoptosis related,Epigenetic Reader Domain

>  <Form> (2,799)
free base

>  <CAS> (2,799)
1445993-26-9

>  <URL> (2,799)
http://selleckchem.com/products/mivebresib-abbv-075.html

$$$$
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>  <Mol_ID> (2,800)
4234

>  <Formula> (2,800)
C24H26ClN5O3

>  <MolWeight> (2,800)
467.94794

>  <Cat> (2,800)
S8464

>  <Name> (2,800)
Citarinostat (ACY-241)

>  <Synonyms> (2,800)
HDAC-IN-2

>  <Target> (2,800)
HDAC

>  <Form> (2,800)
free base

>  <CAS> (2,800)
1316215-12-9

>  <URL> (2,800)
http://selleckchem.com/products/citarinostat-acy-241.html

$$$$
E7449.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,801)
4237

>  <Formula> (2,801)
C18H15N5O

>  <MolWeight> (2,801)
317.3446

>  <Cat> (2,801)
S8419

>  <Name> (2,801)
Stenoparib (E7449)

>  <Synonyms> (2,801)
2X-121, MGI25036

>  <Target> (2,801)
PARP

>  <Form> (2,801)
free base

>  <CAS> (2,801)
1140964-99-3

>  <URL> (2,801)
http://selleckchem.com/products/e7449.html

$$$$
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SUN11602

>  <Synonyms> (2,802)
N/A

>  <Target> (2,802)
FGFR

>  <Form> (2,802)
free base

>  <CAS> (2,802)
704869-38-5

>  <URL> (2,802)
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$$$$
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1532533-67-7

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HIF

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free base

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1187990-87-9

>  <URL> (2,804)
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DNA/RNA Synthesis

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free base

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1290541-46-6

>  <URL> (2,805)
http://selleckchem.com/products/b02.html

$$$$
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PD-166866 (PD166866)

>  <Synonyms> (2,806)
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FGFR

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192705-79-6

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$$$$
10074-G5.cdx
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Myc

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free base

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413611-93-5

>  <URL> (2,807)
http://selleckchem.com/products/10074-g5.html

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BLU-554.cdx
csChFnd80/01132616052D

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Fisogatinib (BLU-554)

>  <Synonyms> (2,808)
N/A

>  <Target> (2,808)
FGFR

>  <Form> (2,808)
free base

>  <CAS> (2,808)
1707289-21-1

>  <URL> (2,808)
http://selleckchem.com/products/blu-554.html

$$$$
LF3.cdx
csChFnd80/01132616052D

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Wnt/beta-catenin

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free base

>  <CAS> (2,809)
664969-54-4

>  <URL> (2,809)
http://selleckchem.com/products/lf3.html

$$$$
NMS-P118.cdx
csChFnd80/01132616052D

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PARP

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free base

>  <CAS> (2,810)
1262417-51-5

>  <URL> (2,810)
http://selleckchem.com/products/nms-p118.html

$$$$
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M  END
>  <Mol_ID> (2,811)
4248

>  <Formula> (2,811)
C24H27NO5S

>  <MolWeight> (2,811)
441.53988

>  <Cat> (2,811)
S8432

>  <Name> (2,811)
Troglitazone (CS-045)

>  <Synonyms> (2,811)
Rezulin, Romglizone, Prelay, Romozin

>  <Target> (2,811)
Apoptosis related,Autophagy,Ferroptosis,PPAR

>  <Form> (2,811)
free base

>  <CAS> (2,811)
97322-87-7

>  <URL> (2,811)
http://selleckchem.com/products/troglitazone-cs-045.html

$$$$
GSK6853.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,812)
4249

>  <Formula> (2,812)
C22H27N5O3

>  <MolWeight> (2,812)
409.48148

>  <Cat> (2,812)
S8265

>  <Name> (2,812)
GSK6853

>  <Synonyms> (2,812)
N/A

>  <Target> (2,812)
Epigenetic Reader Domain

>  <Form> (2,812)
free base

>  <CAS> (2,812)
1910124-24-1

>  <URL> (2,812)
http://selleckchem.com/products/gsk6853.html

$$$$
GSK180736A.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,813)
4250

>  <Formula> (2,813)
C19H16FN5O2

>  <MolWeight> (2,813)
365.3610432

>  <Cat> (2,813)
S8489

>  <Name> (2,813)
GSK180736A (GSK180736)

>  <Synonyms> (2,813)
N/A

>  <Target> (2,813)
GRK

>  <Form> (2,813)
free base

>  <CAS> (2,813)
817194-38-0

>  <URL> (2,813)
http://selleckchem.com/products/gsk180736a.html

$$$$
GSK2256098.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,814)
4251

>  <Formula> (2,814)
C20H23ClN6O2

>  <MolWeight> (2,814)
414.88862

>  <Cat> (2,814)
S8523

>  <Name> (2,814)
GSK2256098

>  <Synonyms> (2,814)
GTPL7939

>  <Target> (2,814)
Apoptosis related,FAK

>  <Form> (2,814)
free base

>  <CAS> (2,814)
1224887-10-8

>  <URL> (2,814)
http://selleckchem.com/products/gsk2256098.html

$$$$
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csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,815)
4252

>  <Formula> (2,815)
C31H32ClN5O2S2

>  <MolWeight> (2,815)
606.20108

>  <Cat> (2,815)
S8481

>  <Name> (2,815)
SRT3025 HCl

>  <Synonyms> (2,815)
N/A

>  <Target> (2,815)
Sirtuin

>  <Form> (2,815)
hydrochloride

>  <CAS> (2,815)
2070015-26-6

>  <URL> (2,815)
http://selleckchem.com/products/srt3025.html

$$$$
EED226.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,816)
4253

>  <Formula> (2,816)
C17H15N5O3S

>  <MolWeight> (2,816)
369.3977

>  <Cat> (2,816)
S8496

>  <Name> (2,816)
EED226

>  <Synonyms> (2,816)
N/A

>  <Target> (2,816)
Epigenetic Reader Domain,Histone Methyltransferase

>  <Form> (2,816)
free base

>  <CAS> (2,816)
2083627-02-3

>  <URL> (2,816)
http://selleckchem.com/products/eed226.html

$$$$
BIX01294 3HCl.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,817)
4254

>  <Formula> (2,817)
C28H41Cl3N6O2

>  <MolWeight> (2,817)
600.02314

>  <Cat> (2,817)
S8006

>  <Name> (2,817)
BIX 01294

>  <Synonyms> (2,817)
N/A

>  <Target> (2,817)
Autophagy,G9a/GLP,Histone Methyltransferase,NSD

>  <Form> (2,817)
trihydrochloride

>  <CAS> (2,817)
1392399-03-9

>  <URL> (2,817)
http://selleckchem.com/products/bix-01294.html

$$$$
BAY-876.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,818)
4255

>  <Formula> (2,818)
C24H16F4N6O2

>  <MolWeight> (2,818)
496.4164528

>  <Cat> (2,818)
S8452

>  <Name> (2,818)
BAY-876

>  <Synonyms> (2,818)
N/A

>  <Target> (2,818)
GLUT

>  <Form> (2,818)
free base

>  <CAS> (2,818)
1799753-84-6

>  <URL> (2,818)
http://selleckchem.com/products/bay-876.html

$$$$
Cl-amidine.cdx
csChFnd80/01132616052D

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C16H20ClF3N4O4

>  <MolWeight> (2,819)
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>  <Cat> (2,819)
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>  <Name> (2,819)
Cl-amidine

>  <Synonyms> (2,819)
N/A

>  <Target> (2,819)
Apoptosis related,Immunology & Inflammation related,PAD

>  <Form> (2,819)
trifluoroacetate

>  <CAS> (2,819)
1043444-18-3

>  <URL> (2,819)
http://selleckchem.com/products/cl-amidine.html

$$$$
YU238259.cdx
csChFnd80/01132616052D

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>  <Formula> (2,820)
C22H22ClN3O4S

>  <MolWeight> (2,820)
459.94578

>  <Cat> (2,820)
S8379

>  <Name> (2,820)
YU238259

>  <Synonyms> (2,820)
N/A

>  <Target> (2,820)
DNA-PK

>  <Form> (2,820)
free base

>  <CAS> (2,820)
1943733-16-1

>  <URL> (2,820)
http://selleckchem.com/products/yu238259.html

$$$$
VLX1570.cdx
csChFnd80/01132616052D

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>  <Cat> (2,821)
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VLX1570

>  <Synonyms> (2,821)
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>  <Target> (2,821)
DUB

>  <Form> (2,821)
free base

>  <CAS> (2,821)
1431280-51-1

>  <URL> (2,821)
http://selleckchem.com/products/vlx1570.html

$$$$
KPT-8602.cdx
csChFnd80/01132616052D

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>  <Name> (2,822)
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ONO-7706£¬ATG-016

>  <Target> (2,822)
CRM1

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>  <CAS> (2,822)
1642300-52-4

>  <URL> (2,822)
http://selleckchem.com/products/kpt-8602.html

$$$$
TAS-102.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,823)
4261

>  <Formula> (2,823)
C29H34Cl2F6N8O12

>  <MolWeight> (2,823)
871.5230792

>  <Cat> (2,823)
S8539

>  <Name> (2,823)
TAS-102

>  <Synonyms> (2,823)
Trifluridine-Tipiracil Hydrochloride Mixture

>  <Target> (2,823)
DNA/RNA Synthesis,Thymidylate Synthase

>  <Form> (2,823)
hydrochloride

>  <CAS> (2,823)
733030-01-8

>  <URL> (2,823)
http://selleckchem.com/products/tas-102.html

$$$$
ARS-853.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,824)
4262

>  <Formula> (2,824)
C22H29ClN4O3

>  <MolWeight> (2,824)
432.94366

>  <Cat> (2,824)
S8156

>  <Name> (2,824)
ARS-853 (ARS853)

>  <Synonyms> (2,824)
N/A

>  <Target> (2,824)
Apoptosis related,Ras

>  <Form> (2,824)
free base

>  <CAS> (2,824)
1629268-00-3

>  <URL> (2,824)
http://selleckchem.com/products/ars-853.html

$$$$
CRT0066101.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,825)
4263

>  <Formula> (2,825)
C18H24Cl2N6O

>  <MolWeight> (2,825)
411.32876

>  <Cat> (2,825)
S8366

>  <Name> (2,825)
CRT0066101 dihydrochloride

>  <Synonyms> (2,825)
CRT0066101 2HCl

>  <Target> (2,825)
PKD

>  <Form> (2,825)
dihydrochloride

>  <CAS> (2,825)
1883545-60-5

>  <URL> (2,825)
https://www.selleckchem.com/products/crt0066101-dihydrochloride.html

$$$$
LTURM34.cdx
csChFnd80/01132616052D

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DNA-PK

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free base

>  <CAS> (2,826)
1879887-96-3

>  <URL> (2,826)
http://selleckchem.com/products/lturm34.html

$$$$
Verubecestat (MK-8931).cdx
csChFnd80/01132616052D

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Verubecestat (MK-8931)

>  <Synonyms> (2,827)
N/A

>  <Target> (2,827)
BACE

>  <Form> (2,827)
free base

>  <CAS> (2,827)
1286770-55-5

>  <URL> (2,827)
http://selleckchem.com/products/verubecestat.html

$$$$
AD80.cdx
csChFnd80/01132616052D

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AD80

>  <Synonyms> (2,828)
N/A

>  <Target> (2,828)
c-RET,S6 Kinase,Src

>  <Form> (2,828)
free base

>  <CAS> (2,828)
1384071-99-1

>  <URL> (2,828)
http://selleckchem.com/products/ad80.html

$$$$
SGC2085.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,829)
4267

>  <Formula> (2,829)
C19H24N2O2

>  <MolWeight> (2,829)
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>  <Cat> (2,829)
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>  <Name> (2,829)
SGC2085

>  <Synonyms> (2,829)
N/A

>  <Target> (2,829)
Histone Methyltransferase,PRMT

>  <Form> (2,829)
free base

>  <CAS> (2,829)
1821908-48-8

>  <URL> (2,829)
http://selleckchem.com/products/sgc2085.html

$$$$
RXDX-106 (CEP-40783).cdx
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>  <Target> (2,834)
CDK

>  <Form> (2,834)
free base

>  <CAS> (2,834)
1883423-59-3

>  <URL> (2,834)
http://selleckchem.com/products/msc2530818.html

$$$$
Sitravatinib (MGCD516 ).cdx
csChFnd80/01132616052D

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 42 35  1  0  0  0  0
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M  END
>  <Mol_ID> (2,835)
4275

>  <Formula> (2,835)
C33H29F2N5O4S

>  <MolWeight> (2,835)
629.6762664

>  <Cat> (2,835)
S8573

>  <Name> (2,835)
Sitravatinib (MGCD516)

>  <Synonyms> (2,835)
MG-516

>  <Target> (2,835)
Axl,c-Kit,Ephrin receptor,Trk receptor,VEGFR

>  <Form> (2,835)
free base

>  <CAS> (2,835)
1123837-84-2

>  <URL> (2,835)
http://selleckchem.com/products/sitravatinib-mgcd516.html

$$$$
Tirofiban Hydrochloride.cdx
csChFnd80/01132616052D

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    5.6000    5.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    6.6358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7000    6.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    5.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4043    3.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,836)
4276

>  <Formula> (2,836)
C22H39ClN2O6S

>  <MolWeight> (2,836)
495.07286

>  <Cat> (2,836)
S8594

>  <Name> (2,836)
Tirofiban Hydrochloride

>  <Synonyms> (2,836)
MK-383 Hydrochloride

>  <Target> (2,836)
Integrin

>  <Form> (2,836)
hydrochloride hydrate

>  <CAS> (2,836)
150915-40-5

>  <URL> (2,836)
http://selleckchem.com/products/tirofiban-hydrochlorid.html

$$$$
3BDO.cdx
csChFnd80/01132616052D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  7  8  2  0  0  0  0
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M  END
>  <Mol_ID> (2,837)
4277

>  <Formula> (2,837)
C18H17NO5

>  <MolWeight> (2,837)
327.33128

>  <Cat> (2,837)
S8317

>  <Name> (2,837)
3BDO

>  <Synonyms> (2,837)
3-benzyl-5-((2-nitrophenoxy) methyl)-dihydrofuran-2(3H)-one

>  <Target> (2,837)
Apoptosis related,Autophagy,FKBP,mTOR

>  <Form> (2,837)
free base

>  <CAS> (2,837)
890405-51-3

>  <URL> (2,837)
http://selleckchem.com/products/3bdo.html

$$$$
TPX-0005.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,838)
4279

>  <Formula> (2,838)
C18H18FN5O2

>  <MolWeight> (2,838)
355.3662232

>  <Cat> (2,838)
S8583

>  <Name> (2,838)
Repotrectinib (TPX-0005)

>  <Synonyms> (2,838)
N/A

>  <Target> (2,838)
ALK,ROS1,Src,Trk receptor

>  <Form> (2,838)
free base

>  <CAS> (2,838)
1802220-02-5

>  <URL> (2,838)
http://selleckchem.com/products/tpx-0005.html

$$$$
Amcasertib (BBI503).cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,839)
4281

>  <Formula> (2,839)
C31H33N5O2S

>  <MolWeight> (2,839)
539.69102

>  <Cat> (2,839)
S8572

>  <Name> (2,839)
Amcasertib (BBI503)

>  <Synonyms> (2,839)
N/A

>  <Target> (2,839)
Stemness kinase

>  <Form> (2,839)
free base

>  <CAS> (2,839)
1129403-56-0

>  <URL> (2,839)
http://selleckchem.com/products/amcasertib-bbi503.html

$$$$
SF2523.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,840)
4282

>  <Formula> (2,840)
C19H17NO5S

>  <MolWeight> (2,840)
371.40698

>  <Cat> (2,840)
S8589

>  <Name> (2,840)
SF2523

>  <Synonyms> (2,840)
N/A

>  <Target> (2,840)
DNA-PK,Epigenetic Reader Domain,mTOR,PI3K

>  <Form> (2,840)
free base

>  <CAS> (2,840)
1174428-47-7

>  <URL> (2,840)
http://selleckchem.com/products/sf2523.html

$$$$
IPI-549.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,841)
4283

>  <Formula> (2,841)
C30H24N8O2

>  <MolWeight> (2,841)
528.56396

>  <Cat> (2,841)
S8330

>  <Name> (2,841)
Eganelisib (IPI-549)

>  <Synonyms> (2,841)
N/A

>  <Target> (2,841)
PI3K

>  <Form> (2,841)
free base

>  <CAS> (2,841)
1693758-51-8

>  <URL> (2,841)
http://selleckchem.com/products/ipi-549.html

$$$$
LM-5005.cdx
csChFnd80/01132616052D

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HSP (HSP90)

>  <Form> (2,842)
free base

>  <CAS> (2,842)
867164-40-7

>  <URL> (2,842)
http://selleckchem.com/products/trc051384.html

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>  <Name> (2,843)
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>  <Synonyms> (2,843)
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>  <Target> (2,843)
Autophagy

>  <Form> (2,843)
Trihydrochloride

>  <CAS> (2,843)
1391426-24-6

>  <URL> (2,843)
http://selleckchem.com/products/lys05.html

$$$$
FX1.cdx
csChFnd80/01132616052D

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Apoptosis related,Bcl-6

>  <Form> (2,844)
free base

>  <CAS> (2,844)
1426138-42-2

>  <URL> (2,844)
http://selleckchem.com/products/fx1.html

$$$$
Tofogliflozin(CSG 452).cdx
csChFnd80/01132616052D

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>  <Name> (2,845)
Tofogliflozin(CSG 452)

>  <Synonyms> (2,845)
N/A

>  <Target> (2,845)
SGLT

>  <Form> (2,845)
hydrate

>  <CAS> (2,845)
1201913-82-7

>  <URL> (2,845)
http://selleckchem.com/products/tofogliflozin-csg-452.html

$$$$
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csChFnd80/01132616052D

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 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,846)
4291

>  <Formula> (2,846)
C19H17N3O2S2

>  <MolWeight> (2,846)
383.48718

>  <Cat> (2,846)
S8465

>  <Name> (2,846)
GSK'872 (GSK2399872A)

>  <Synonyms> (2,846)
N/A

>  <Target> (2,846)
RIP kinase

>  <Form> (2,846)
free base

>  <CAS> (2,846)
1346546-69-7

>  <URL> (2,846)
http://selleckchem.com/products/GSK872-GSK2399872A.html

$$$$
TAK-117 (INK-1117,MLN-1117 ).cdx
csChFnd80/01132616052D

 27 31  0  0  0  0  0  0  0  0999 V2000
    5.8723    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5096    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    4.1552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    4.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    3.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    3.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7221    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9345    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9345    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7221    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5096    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2660    2.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0889    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2660    4.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  2  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 10 19  2  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 10  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,847)
4292

>  <Formula> (2,847)
C19H17N5O3

>  <MolWeight> (2,847)
363.36998

>  <Cat> (2,847)
S8581

>  <Name> (2,847)
Serabelisib (TAK-117)

>  <Synonyms> (2,847)
INK-1117, MLN-1117

>  <Target> (2,847)
PI3K

>  <Form> (2,847)
free base

>  <CAS> (2,847)
1268454-23-4

>  <URL> (2,847)
http://selleckchem.com/products/tak-117-ink-1117-mln-1117.html

$$$$
¦Á-cyano-4-hydroxycinnamic acid(¦Á-CHCA).cdx
csChFnd80/01132616052D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  3  0  0  0  0
M  END
>  <Mol_ID> (2,848)
4293

>  <Formula> (2,848)
C10H7NO3

>  <MolWeight> (2,848)
189.16748

>  <Cat> (2,848)
S8612

>  <Name> (2,848)
¦Á-cyano-4-hydroxycinnamic acid(¦Á-CHCA)

>  <Synonyms> (2,848)
N/A

>  <Target> (2,848)
MCT

>  <Form> (2,848)
free base

>  <CAS> (2,848)
28166-41-8

>  <URL> (2,848)
http://selleckchem.com/products/alpha-cyano-4-hydroxycinnamic-acid-alpha-chca.html

$$$$
Sodium dichloroacetate(DCA).cdx
csChFnd80/01132616052D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,849)
4294

>  <Formula> (2,849)
C2HCl2NaO2

>  <MolWeight> (2,849)
150.92391

>  <Cat> (2,849)
S8615

>  <Name> (2,849)
Sodium dichloroacetate (DCA)

>  <Synonyms> (2,849)
Dichloroacetic acid, bichloroacetic acid, BCA

>  <Target> (2,849)
Apoptosis related,Dehydrogenase,NKCC,ROS

>  <Form> (2,849)
sodium salt

>  <CAS> (2,849)
2156-56-1

>  <URL> (2,849)
http://selleckchem.com/products/sodium-dichloroacetate-dca.html

$$$$
TSR-011 (Belizatinib).cdx
csChFnd80/01132616052D

 42 46  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    3.9326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2539    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1539    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4539    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0539    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5539    1.5876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4636    5.2641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8330    5.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2656    6.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3288    7.9271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.7615    9.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1309    9.5496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8247   10.2989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5635   10.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6267   11.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9329   11.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 17 20  1  0  0  0  0
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 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
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 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 31  9  1  1  0  0  0
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 37 39  2  0  0  0  0
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 40 41  1  0  0  0  0
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M  END
>  <Mol_ID> (2,850)
4295

>  <Formula> (2,850)
C33H44FN5O3

>  <MolWeight> (2,850)
577.7325632

>  <Cat> (2,850)
S8511

>  <Name> (2,850)
Belizatinib (TSR-011)

>  <Synonyms> (2,850)
N/A

>  <Target> (2,850)
ALK,Trk receptor

>  <Form> (2,850)
free base

>  <CAS> (2,850)
1357920-84-3

>  <URL> (2,850)
http://selleckchem.com/products/tsr-011-belizatinib.html

$$$$
HJC0152.cdx
csChFnd80/01132616052D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.5751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 21  1  0  0  0  0
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M  END
>  <Mol_ID> (2,851)
4296

>  <Formula> (2,851)
C15H14Cl3N3O4

>  <MolWeight> (2,851)
406.64836

>  <Cat> (2,851)
S8561

>  <Name> (2,851)
HJC0152

>  <Synonyms> (2,851)
N/A

>  <Target> (2,851)
STAT

>  <Form> (2,851)
hydrochloride

>  <CAS> (2,851)
1420290-99-8

>  <URL> (2,851)
http://selleckchem.com/products/hjc0152.html

$$$$
Autophinib.cdx
csChFnd80/01132616052D

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>  <Formula> (2,852)
C14H11ClN6O3

>  <MolWeight> (2,852)
346.72854

>  <Cat> (2,852)
S8596

>  <Name> (2,852)
Autophinib

>  <Synonyms> (2,852)
N/A

>  <Target> (2,852)
Autophagy,PI3K

>  <Form> (2,852)
free base

>  <CAS> (2,852)
1644443-47-9

>  <URL> (2,852)
http://selleckchem.com/products/autophinib.html

$$$$
LW 6.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,853)
4299

>  <Formula> (2,853)
C26H29NO5

>  <MolWeight> (2,853)
435.51216

>  <Cat> (2,853)
S8441

>  <Name> (2,853)
LW 6

>  <Synonyms> (2,853)
CAY10585, AC1-001

>  <Target> (2,853)
HIF

>  <Form> (2,853)
free base

>  <CAS> (2,853)
934593-90-5

>  <URL> (2,853)
http://selleckchem.com/products/lw-6.html

$$$$
PRN1371.cdx
csChFnd80/01132616052D

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>  <Formula> (2,854)
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>  <Cat> (2,854)
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>  <Name> (2,854)
PRN1371

>  <Synonyms> (2,854)
N/A

>  <Target> (2,854)
CSF-1R,FGFR

>  <Form> (2,854)
free base

>  <CAS> (2,854)
1802929-43-6

>  <URL> (2,854)
http://selleckchem.com/products/prn1371.html

$$$$
AG-881.cdx
csChFnd80/01132616052D

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>  <Formula> (2,855)
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>  <MolWeight> (2,855)
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>  <Cat> (2,855)
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>  <Name> (2,855)
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>  <Synonyms> (2,855)
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>  <Target> (2,855)
Dehydrogenase

>  <Form> (2,855)
free base

>  <CAS> (2,855)
1644545-52-7

>  <URL> (2,855)
http://selleckchem.com/products/ag-881.html

$$$$

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S8494

>  <Name> (2,861)
PF-06726304

>  <Synonyms> (2,861)
PF-6726304

>  <Target> (2,861)
EZH1/2,Histone Methyltransferase

>  <Form> (2,861)
free base

>  <CAS> (2,861)
1616287-82-1

>  <URL> (2,861)
http://selleckchem.com/products/pf-06726304.html

$$$$
R-IMPP.cdx
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>  <Mol_ID> (2,862)
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>  <Formula> (2,862)
C24H27N3O2

>  <MolWeight> (2,862)
389.49008

>  <Cat> (2,862)
S8420

>  <Name> (2,862)
R-IMPP

>  <Synonyms> (2,862)
N/A

>  <Target> (2,862)
PCSK9

>  <Form> (2,862)
free base

>  <CAS> (2,862)
2133832-83-2

>  <URL> (2,862)
http://selleckchem.com/products/r-impp.html

$$$$
Chk2 Inhibitor II (BML-277).cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,863)
4311

>  <Formula> (2,863)
C20H14ClN3O2

>  <MolWeight> (2,863)
363.79706

>  <Cat> (2,863)
S8632

>  <Name> (2,863)
Chk2 Inhibitor II (BML-277)

>  <Synonyms> (2,863)
N/A

>  <Target> (2,863)
Apoptosis related,Chk

>  <Form> (2,863)
free base

>  <CAS> (2,863)
516480-79-8

>  <URL> (2,863)
http://selleckchem.com/products/chk2-inhibitor-2-bml-277.html

$$$$
LY3214996.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,864)
4312

>  <Formula> (2,864)
C22H27N7O2S

>  <MolWeight> (2,864)
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>  <Cat> (2,864)
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>  <Name> (2,864)
Temuterkib (LY3214996)

>  <Synonyms> (2,864)
N/A

>  <Target> (2,864)
ERK

>  <Form> (2,864)
free base

>  <CAS> (2,864)
1951483-29-6

>  <URL> (2,864)
http://selleckchem.com/products/ly3214996.html

$$$$
CPI-444.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,865)
4313

>  <Formula> (2,865)
C16H12FN5O

>  <MolWeight> (2,865)
309.2977832

>  <Cat> (2,865)
S8575

>  <Name> (2,865)
A2AR antagonist 1

>  <Synonyms> (2,865)
N/A

>  <Target> (2,865)
Adenosine Receptor

>  <Form> (2,865)
free base

>  <CAS> (2,865)
443103-97-7

>  <URL> (2,865)
http://selleckchem.com/products/a2ar-antagonist-1.html

$$$$
ACSS2 inhibitor.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,866)
4314

>  <Formula> (2,866)
C20H18N4O2S2

>  <MolWeight> (2,866)
410.51252

>  <Cat> (2,866)
S8588

>  <Name> (2,866)
ACSS2 inhibitor

>  <Synonyms> (2,866)
N/A

>  <Target> (2,866)
ACSS2,RSV

>  <Form> (2,866)
free base

>  <CAS> (2,866)
508186-14-9

>  <URL> (2,866)
http://selleckchem.com/products/acss2-inhibitor.html

$$$$
PF-06409577.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,867)
4315

>  <Formula> (2,867)
C19H16ClNO3

>  <MolWeight> (2,867)
341.78824

>  <Cat> (2,867)
S8335

>  <Name> (2,867)
PF-06409577

>  <Synonyms> (2,867)
N/A

>  <Target> (2,867)
AMPK

>  <Form> (2,867)
free base

>  <CAS> (2,867)
1467057-23-3

>  <URL> (2,867)
http://selleckchem.com/products/pf-06409577.html

$$$$
CCG-203971.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,868)
4316

>  <Formula> (2,868)
C23H21ClN2O3

>  <MolWeight> (2,868)
408.87744

>  <Cat> (2,868)
S8469

>  <Name> (2,868)
CCG-203971

>  <Synonyms> (2,868)
N/A

>  <Target> (2,868)
Rho

>  <Form> (2,868)
free base

>  <CAS> (2,868)
1443437-74-8

>  <URL> (2,868)
http://selleckchem.com/products/ccg-203971.html

$$$$
Reparixin(Repertaxin).cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,869)
4317

>  <Formula> (2,869)
C14H21NO3S

>  <MolWeight> (2,869)
283.38644

>  <Cat> (2,869)
S8640

>  <Name> (2,869)
Reparixin (Repertaxin)

>  <Synonyms> (2,869)
DF 1681Y

>  <Target> (2,869)
CXCR

>  <Form> (2,869)
free base

>  <CAS> (2,869)
266359-83-5

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

$$$$
PKM2 inhibitor(compound 3k).cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,870)
4318

>  <Formula> (2,870)
C18H19NO2S2

>  <MolWeight> (2,870)
345.47896

>  <Cat> (2,870)
S8616

>  <Name> (2,870)
PKM2 inhibitor(compound 3k)

>  <Synonyms> (2,870)
PKM2-IN-1

>  <Target> (2,870)
PKM

>  <Form> (2,870)
free base

>  <CAS> (2,870)
94164-88-2

>  <URL> (2,870)
http://selleckchem.com/products/pkm2-inhibitor-compound-3k.html

$$$$
MKC-3946.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,871)
4319

>  <Formula> (2,871)
C21H20N2O3S

>  <MolWeight> (2,871)
380.4601

>  <Cat> (2,871)
S8286

>  <Name> (2,871)
MKC-3946

>  <Synonyms> (2,871)
N/A

>  <Target> (2,871)
IRE1

>  <Form> (2,871)
free base

>  <CAS> (2,871)
1093119-54-0

>  <URL> (2,871)
http://selleckchem.com/products/mkc-3946.html

$$$$
Diphenyleneiodonium chloride (DPI).cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,872)
4320

>  <Formula> (2,872)
C12H8ClI

>  <MolWeight> (2,872)
314.54939

>  <Cat> (2,872)
S8639

>  <Name> (2,872)
Diphenyleneiodonium chloride (DPI)

>  <Synonyms> (2,872)
N/A

>  <Target> (2,872)
NADPH-oxidase,NOS,ROS,TRP Channel

>  <Form> (2,872)
chloride

>  <CAS> (2,872)
4673-26-1

>  <URL> (2,872)
http://selleckchem.com/products/diphenyleneiodonium-chloride-dpi.html

$$$$
LYN-1604.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,873)
4321

>  <Formula> (2,873)
C33H45Cl4N3O2

>  <MolWeight> (2,873)
657.5413

>  <Cat> (2,873)
S8597

>  <Name> (2,873)
LYN-1604

>  <Synonyms> (2,873)
N/A

>  <Target> (2,873)
Autophagy,ULK

>  <Form> (2,873)
dihydrochloride

>  <CAS> (2,873)
2088939-99-3

>  <URL> (2,873)
http://selleckchem.com/products/lyn-1604.html

$$$$
GNF-6231.cdx
csChFnd80/01132616052D

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IRAK4-IN-2

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N/A

>  <Target> (2,878)
IL Receptor,IRAK,TLR

>  <Form> (2,878)
free base

>  <CAS> (2,878)
1801343-74-7

>  <URL> (2,878)
https://www.selleckchem.com/products/irak4-in-2.html

$$$$
PF-06840003.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,879)
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>  <Formula> (2,879)
C12H9FN2O2

>  <MolWeight> (2,879)
232.2104632

>  <Cat> (2,879)
S8657

>  <Name> (2,879)
PF-06840003

>  <Synonyms> (2,879)
EOS200271

>  <Target> (2,879)
IDO/TDO

>  <Form> (2,879)
free base

>  <CAS> (2,879)
198474-05-4

>  <URL> (2,879)
http://selleckchem.com/products/pf-06840003.html

$$$$
GSK3326595 (EPZ015938).cdx
csChFnd80/01132616052D

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4329

>  <Formula> (2,880)
C24H32N6O3

>  <MolWeight> (2,880)
452.54928

>  <Cat> (2,880)
S8664

>  <Name> (2,880)
Pemrametostat (GSK3326595)

>  <Synonyms> (2,880)
EPZ015938

>  <Target> (2,880)
Histone Methyltransferase,PRMT

>  <Form> (2,880)
free base

>  <CAS> (2,880)
1616392-22-3

>  <URL> (2,880)
http://selleckchem.com/products/gsk3326595-epz015938.html

$$$$
Adenosine Dialdehyde (ADOX).cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,881)
4330

>  <Formula> (2,881)
C10H11N5O4

>  <MolWeight> (2,881)
265.22544

>  <Cat> (2,881)
S8608

>  <Name> (2,881)
Adenosine Dialdehyde (ADOX)

>  <Synonyms> (2,881)
N/A

>  <Target> (2,881)
SAM MTase,Transferase

>  <Form> (2,881)
free base

>  <CAS> (2,881)
34240-05-6

>  <URL> (2,881)
http://selleckchem.com/products/adenosine-dialdehyde-adox.html

$$$$
iCRT3.cdx
csChFnd80/01132616052D

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4331

>  <Formula> (2,882)
C23H26N2O2S

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>  <Name> (2,882)
iCRT3

>  <Synonyms> (2,882)
N/A

>  <Target> (2,882)
Wnt/beta-catenin

>  <Form> (2,882)
free base

>  <CAS> (2,882)
901751-47-1

>  <URL> (2,882)
http://selleckchem.com/products/icrt3.html

$$$$
C188-9.cdx
csChFnd80/01132616052D

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STAT

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432001-19-9

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OSS_128167.cdx
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HBV,Sirtuin

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free base

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887686-02-4

>  <URL> (2,884)
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FGFR

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free base

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1702259-66-2

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Takinib.cdx
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M  END
>  <Mol_ID> (2,887)
4336

>  <Formula> (2,887)
C23H27N3O5S2

>  <MolWeight> (2,887)
489.60758

>  <Cat> (2,887)
S8661

>  <Name> (2,887)
CA3 (CIL56)

>  <Synonyms> (2,887)
N/A

>  <Target> (2,887)
Ferroptosis,ROS,TEAD,YAP

>  <Form> (2,887)
free base

>  <CAS> (2,887)
300802-28-2

>  <URL> (2,887)
http://selleckchem.com/products/ca3.html

$$$$
PTC-028.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,888)
4337

>  <Formula> (2,888)
C19H12F5N5

>  <MolWeight> (2,888)
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>  <Cat> (2,888)
S8662

>  <Name> (2,888)
PTC-028

>  <Synonyms> (2,888)
N/A

>  <Target> (2,888)
BMI-1

>  <Form> (2,888)
free base

>  <CAS> (2,888)
1782970-28-8

>  <URL> (2,888)
http://selleckchem.com/products/ptc-028.html

$$$$
IDO inhibitor 1.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,889)
4338

>  <Formula> (2,889)
C29H35N7O

>  <MolWeight> (2,889)
497.6345

>  <Cat> (2,889)
S8557

>  <Name> (2,889)
IDO inhibitor 1

>  <Synonyms> (2,889)
N/A

>  <Target> (2,889)
IDO/TDO

>  <Form> (2,889)
free base

>  <CAS> (2,889)
1668565-74-9

>  <URL> (2,889)
http://selleckchem.com/products/ido-inhibitor-1.html

$$$$
LLY-283.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,890)
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>  <Formula> (2,890)
C17H18N4O4

>  <MolWeight> (2,890)
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>  <Cat> (2,890)
S8479

>  <Name> (2,890)
LLY-284

>  <Synonyms> (2,890)
N/A

>  <Target> (2,890)
PRMT

>  <Form> (2,890)
free base

>  <CAS> (2,890)
2226515-75-7

>  <URL> (2,890)
https://www.selleckchem.com/products/lly-284.html

$$$$
ML204.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,891)
4341

>  <Formula> (2,891)
C15H18N2

>  <MolWeight> (2,891)
226.31682

>  <Cat> (2,891)
S8691

>  <Name> (2,891)
ML204

>  <Synonyms> (2,891)
N/A

>  <Target> (2,891)
TRP Channel

>  <Form> (2,891)
free base

>  <CAS> (2,891)
5465-86-1

>  <URL> (2,891)
http://selleckchem.com/products/ml204.html

$$$$
JQ-EZ-05 (JQEZ5).cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,892)
4343

>  <Formula> (2,892)
C30H38N8O2

>  <MolWeight> (2,892)
542.67512

>  <Cat> (2,892)
S8607

>  <Name> (2,892)
JQ-EZ-05 (JQEZ5)

>  <Synonyms> (2,892)
N/A

>  <Target> (2,892)
EZH1/2,Histone Methyltransferase

>  <Form> (2,892)
free base

>  <CAS> (2,892)
1913252-04-6

>  <URL> (2,892)
http://selleckchem.com/products/jq-ez-05-jqez5.html

$$$$
2-D08.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,893)
4344

>  <Formula> (2,893)
C15H10O5

>  <MolWeight> (2,893)
270.2369

>  <Cat> (2,893)
S8696

>  <Name> (2,893)
2-D08

>  <Synonyms> (2,893)
2',3',4'-trihydroxy flavone

>  <Target> (2,893)
SUMO

>  <Form> (2,893)
free base

>  <CAS> (2,893)
144707-18-6

>  <URL> (2,893)
http://selleckchem.com/products/2-d08.html

$$$$
SHP099.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,894)
4345

>  <Formula> (2,894)
C16H20Cl3N5

>  <MolWeight> (2,894)
388.7225

>  <Cat> (2,894)
S8278

>  <Name> (2,894)
SHP099 HCl

>  <Synonyms> (2,894)
N/A

>  <Target> (2,894)
phosphatase

>  <Form> (2,894)
Dihydrochloride

>  <CAS> (2,894)
2200214-93-1

>  <URL> (2,894)
http://selleckchem.com/products/shp099-dihydrochloride.html

$$$$
IWP-O1.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,895)
4347

>  <Formula> (2,895)
C26H20N6O

>  <MolWeight> (2,895)
432.4766

>  <Cat> (2,895)
S8645

>  <Name> (2,895)
IWP-O1

>  <Synonyms> (2,895)
N/A

>  <Target> (2,895)
PORCN

>  <Form> (2,895)
free base

>  <CAS> (2,895)
2074607-48-8

>  <URL> (2,895)
http://selleckchem.com/products/iwp-O1.html

$$$$
Skp2 inhibitor C1 (SKPin C1).cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,896)
4350

>  <Formula> (2,896)
C18H13BrN2O4S2

>  <MolWeight> (2,896)
465.34082

>  <Cat> (2,896)
S8652

>  <Name> (2,896)
Skp2 inhibitor C1 (SKPin C1)

>  <Synonyms> (2,896)
N/A

>  <Target> (2,896)
E3 Ligase

>  <Form> (2,896)
free base/salt 

>  <CAS> (2,896)
432001-69-9

>  <URL> (2,896)
http://selleckchem.com/products/skp2-inhibitor-c1-skpin-c1.html

$$$$
SNS-314.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,897)
4351

>  <Formula> (2,897)
C18H15ClN6OS2

>  <MolWeight> (2,897)
430.9343

>  <Cat> (2,897)
S8699

>  <Name> (2,897)
SNS-314 Mesylate

>  <Synonyms> (2,897)
N/A

>  <Target> (2,897)
Aurora Kinase

>  <Form> (2,897)
Mesylate

>  <CAS> (2,897)
1146618-41-8

>  <URL> (2,897)
http://selleckchem.com/products/sns-314.html

$$$$
KPT-9274.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,898)
4353

>  <Formula> (2,898)
C35H29F3N4O3

>  <MolWeight> (2,898)
610.6249696

>  <Cat> (2,898)
S8444

>  <Name> (2,898)
KPT 9274 ( ATG-019)

>  <Synonyms> (2,898)
N/A

>  <Target> (2,898)
NAMPT,PAK

>  <Form> (2,898)
free base

>  <CAS> (2,898)
1643913-93-2

>  <URL> (2,898)
http://selleckchem.com/products/kpt-9274.html

$$$$
Asciminib(ABL001).cdx
csChFnd80/01132616052D

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1639417-53-0

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RAF709

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>  <Target> (2,903)
Raf

>  <Form> (2,903)
free base

>  <CAS> (2,903)
1628838-42-5

>  <URL> (2,903)
http://selleckchem.com/products/raf709.html

$$$$
Cu-CPT22.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,904)
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>  <Formula> (2,904)
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S8677

>  <Name> (2,904)
Cu-CPT22

>  <Synonyms> (2,904)
N/A

>  <Target> (2,904)
TLR

>  <Form> (2,904)
free base

>  <CAS> (2,904)
1416324-85-0

>  <URL> (2,904)
http://selleckchem.com/products/cu-cpt22.html

$$$$
AZD1390.cdx
csChFnd80/01132616052D

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4362

>  <Formula> (2,905)
C27H32FN5O2

>  <MolWeight> (2,905)
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>  <Cat> (2,905)
S8680

>  <Name> (2,905)
AZD1390

>  <Synonyms> (2,905)
N/A

>  <Target> (2,905)
ATM/ATR

>  <Form> (2,905)
free base

>  <CAS> (2,905)
2089288-03-7

>  <URL> (2,905)
http://selleckchem.com/products/azd1390.html

$$$$
A-804598.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,906)
4363

>  <Formula> (2,906)
C19H17N5

>  <MolWeight> (2,906)
315.37178

>  <Cat> (2,906)
S8725

>  <Name> (2,906)
A-804598

>  <Synonyms> (2,906)
N/A

>  <Target> (2,906)
P2 Receptor

>  <Form> (2,906)
free base

>  <CAS> (2,906)
1125758-85-1

>  <URL> (2,906)
http://selleckchem.com/products/a-804598.html

$$$$
79-6 (CID5721353, BCL6 inhibitor).cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,907)
4365

>  <Formula> (2,907)
C15H9BrN2O6S2

>  <MolWeight> (2,907)
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>  <Cat> (2,907)
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>  <Name> (2,907)
79-6 (CID5721353)

>  <Synonyms> (2,907)
BCL6 inhibitor

>  <Target> (2,907)
Bcl-6

>  <Form> (2,907)
free base

>  <CAS> (2,907)
301356-95-6

>  <URL> (2,907)
http://selleckchem.com/products/79-6-cid5721353-bcl6-inhibitor.html

$$$$
Anlotinib (AL3818).cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,908)
4366

>  <Formula> (2,908)
C23H24Cl2FN3O3

>  <MolWeight> (2,908)
480.3593632

>  <Cat> (2,908)
S8726

>  <Name> (2,908)
Anlotinib (AL3818) dihydrochloride

>  <Synonyms> (2,908)
N/A

>  <Target> (2,908)
VEGFR

>  <Form> (2,908)
dihydrochloride

>  <CAS> (2,908)
1360460-82-7

>  <URL> (2,908)
http://selleckchem.com/products/anlotinib-al3818.html

$$$$
DCC-2618.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,909)
4367

>  <Formula> (2,909)
C26H21F2N5O3

>  <MolWeight> (2,909)
489.4734464

>  <Cat> (2,909)
S8721

>  <Name> (2,909)
PDGFR inhibitor 1

>  <Synonyms> (2,909)
N/A

>  <Target> (2,909)
c-Kit,CSF-1R,PDGFR,VEGFR

>  <Form> (2,909)
free base/salt 

>  <CAS> (2,909)
1225278-16-9

>  <URL> (2,909)
https://www.selleckchem.com/products/pdgfr-inhibitor-1.html

$$$$
PK11007.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,910)
4368

>  <Formula> (2,910)
C6H5ClN2O4S

>  <MolWeight> (2,910)
236.6329

>  <Cat> (2,910)
S8728

>  <Name> (2,910)
PK11000

>  <Synonyms> (2,910)
N/A

>  <Target> (2,910)
p53

>  <Form> (2,910)
free base

>  <CAS> (2,910)
38275-34-2

>  <URL> (2,910)
https://www.selleckchem.com/products/pk11000.html

$$$$
UM-164.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,911)
4369

>  <Formula> (2,911)
C30H31F3N8O3S

>  <MolWeight> (2,911)
640.6791496

>  <Cat> (2,911)
S8706

>  <Name> (2,911)
UM-164

>  <Synonyms> (2,911)
N/A

>  <Target> (2,911)
p38 MAPK,Src

>  <Form> (2,911)
free base

>  <CAS> (2,911)
903564-48-7

>  <URL> (2,911)
http://selleckchem.com/products/um-164.html

$$$$
ARQ 531.cdx
csChFnd80/01132616052D

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BTK

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free base

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2095393-15-8

>  <URL> (2,912)
https://www.selleckchem.com/products/arq531.html

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>  <Formula> (2,913)
C24H24ClFN2O

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>  <Name> (2,913)
Linrodostat (BMS-986205)

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ONO-7701

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IDO/TDO

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free base

>  <CAS> (2,913)
1923833-60-6

>  <URL> (2,913)
https://www.selleckchem.com/products/bms-986205.html

$$$$
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Cannabinoid Receptor

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free base

>  <CAS> (2,914)
834903-43-4

>  <URL> (2,914)
https://www.selleckchem.com/products/cid16020046.html

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Chk

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free base

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1489389-18-5

>  <URL> (2,915)
http://selleckchem.com/products/cct245737.html

$$$$
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    2.4165    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    3.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7833    4.8879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    6.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3915    7.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3915    2.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1784    4.8879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8784    6.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8760    3.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2711    3.6796    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9687    4.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0890    2.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2784    6.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9784    7.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2784    8.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8784    8.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1784    7.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9760    9.7334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3711    9.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3736    7.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0711    6.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3736    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5922    3.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  6  1  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  4  1  0  0  0  0
  1  2  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 17  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 19 32  2  0  0  0  0
M  END
>  <Mol_ID> (2,916)
4374

>  <Formula> (2,916)
C22H24N2O7S

>  <MolWeight> (2,916)
460.50016

>  <Cat> (2,916)
S8034

>  <Name> (2,916)
Apremilast (CC-10004)

>  <Synonyms> (2,916)
CC-10004

>  <Target> (2,916)
PDE,TNF-alpha

>  <Form> (2,916)
free base

>  <CAS> (2,916)
608141-41-9

>  <URL> (2,916)
http://selleckchem.com/products/apremilast-cc-10004.html

$$$$
S9330 6-Hydroxy-4-methylcoumarin.cdx
csChFnd80/01132616052D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6377    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525    2.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0541    0.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    4.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2754    2.7946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,917)
4376

>  <Formula> (2,917)
C10H8O3

>  <MolWeight> (2,917)
176.16872

>  <Cat> (2,917)
S9330

>  <Name> (2,917)
6-Hydroxy-4-methylcoumarin

>  <Target> (2,917)
Others

>  <Form> (2,917)
free base

>  <CAS> (2,917)
2373-31-1

>  <URL> (2,917)
https://www.selleckchem.com/products/6-hydroxy-4-methylcoumarin.html

$$$$
S9336 Ethyl Coumarin-3-carboxylate.cdx
csChFnd80/01132616052D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,918)
4377

>  <Formula> (2,918)
C12H10O4

>  <MolWeight> (2,918)
218.2054

>  <Cat> (2,918)
S9336

>  <Name> (2,918)
Ethyl Coumarin-3-carboxylate

>  <Target> (2,918)
Others

>  <Form> (2,918)
free base

>  <CAS> (2,918)
1846-76-0

>  <URL> (2,918)
https://www.selleckchem.com/products/ethyl-coumarin-3-carboxylate.html

$$$$
S9347 Allitol.cdx
csChFnd80/01132616052D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8495    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0620    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2743    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  3  9  1  1  0  0  0
  5 10  1  1  0  0  0
  4 11  1  6  0  0  0
  6 12  1  6  0  0  0
M  END
>  <Mol_ID> (2,919)
4381

>  <Formula> (2,919)
C6H14O6

>  <MolWeight> (2,919)
182.17176

>  <Cat> (2,919)
S9347

>  <Name> (2,919)
Allitol

>  <Synonyms> (2,919)
Allodulcitol

>  <Target> (2,919)
Others

>  <Form> (2,919)
free base

>  <CAS> (2,919)
488-44-8

>  <URL> (2,919)
https://www.selleckchem.com/products/allitol.html

$$$$
S9354 Oxalic acid.cdx
csChFnd80/01132616052D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (2,920)
4384

>  <Formula> (2,920)
C2H2O4

>  <MolWeight> (2,920)
90.03488

>  <Cat> (2,920)
S9354

>  <Name> (2,920)
Oxalic acid

>  <Synonyms> (2,920)
Ethanedioic acid, Wood bleach

>  <Target> (2,920)
Others

>  <Form> (2,920)
free base

>  <CAS> (2,920)
144-62-7

>  <URL> (2,920)
https://www.selleckchem.com/products/oxalic-acid.html

$$$$
S9360 4-Hydroxyquinazoline.cdx
csChFnd80/01132616052D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4335    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    2.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    4.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (2,921)
4385

>  <Formula> (2,921)
C8H6N2O

>  <MolWeight> (2,921)
146.14604

>  <Cat> (2,921)
S9360

>  <Name> (2,921)
4-Hydroxyquinazoline

>  <Synonyms> (2,921)
Quinazolin-4-ol, 4-Quinazolinol

>  <Target> (2,921)
PARP

>  <Form> (2,921)
free base

>  <CAS> (2,921)
491-36-1

>  <URL> (2,921)
https://www.selleckchem.com/products/4-hydroxyquinazoline-.html

$$$$
S9361 Coumarin-3-carboxylic acid.cdx
csChFnd80/01132616052D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4354    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0519    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    2.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595    4.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (2,922)
4386

>  <Formula> (2,922)
C10H6O4

>  <MolWeight> (2,922)
190.15224

>  <Cat> (2,922)
S9361

>  <Name> (2,922)
Coumarin-3-carboxylic acid

>  <Target> (2,922)
Others

>  <Form> (2,922)
free base

>  <CAS> (2,922)
531-81-7

>  <URL> (2,922)
https://www.selleckchem.com/products/coumarin-3-carboxylic-acid.html

$$$$
S9364 6-Hydroxycoumarin.cdx
csChFnd80/01132616052D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6342    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    2.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,923)
4388

>  <Formula> (2,923)
C9H6O3

>  <MolWeight> (2,923)
162.14214

>  <Cat> (2,923)
S9364

>  <Name> (2,923)
6-Hydroxycoumarin

>  <Target> (2,923)
Others

>  <Form> (2,923)
free base

>  <CAS> (2,923)
6093-68-1

>  <URL> (2,923)
https://www.selleckchem.com/products/6-hydroxycoumarin.html

$$$$
S9366 5'-Adenylic acid.cdx
csChFnd80/01132616052D

 23 25  0  0  0  0  0  0  0  0999 V2000
    8.8569    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5248    2.4646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0904    1.1338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9118    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6905    1.1359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8660    0.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2597    2.4679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3936    3.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288    2.9024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636    2.9057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982    4.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    6.6614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018    6.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    5.4459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    4.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2488    2.3174    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885    3.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8960    1.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6017    2.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6092    0.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 12 18  2  0  0  0  0
  9 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,924)
4389

>  <Formula> (2,924)
C10H14N5O7P

>  <MolWeight> (2,924)
347.221221

>  <Cat> (2,924)
S9366

>  <Name> (2,924)
5'-Adenylic acid

>  <Synonyms> (2,924)
AMP, Adenosine monophosphate

>  <Target> (2,924)
Others

>  <Form> (2,924)
free base

>  <CAS> (2,924)
61-19-8

>  <URL> (2,924)
https://www.selleckchem.com/products/5-adenylic-acid.html

$$$$
S9368 ADP.cdx
csChFnd80/01132616052D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.0319    2.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1371    2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6899    2.4662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4842    4.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2860    2.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2414    0.6074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5773    3.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2367    1.1427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8779    4.1580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5466    2.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5365    0.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465    2.5178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8639    1.1573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6813    0.8196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6893    3.0362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    2.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9695    0.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495    4.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242    4.7938    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.9755    6.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729    3.4685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989    5.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535    7.1725    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1070    8.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    8.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (2,925)
4390

>  <Formula> (2,925)
C10H15N5O10P2

>  <MolWeight> (2,925)
427.201122

>  <Cat> (2,925)
S9368

>  <Name> (2,925)
ADP

>  <Synonyms> (2,925)
Adenosine diphosphate, adenosine pyrophosphate, Adenosine 5'-diphosphate

>  <Target> (2,925)
Others

>  <Form> (2,925)
free base

>  <CAS> (2,925)
58-64-0

>  <URL> (2,925)
https://www.selleckchem.com/products/adp.html

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/01132616052D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4329    2.0759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6508    2.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2146    2.7692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4329    0.6931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    4.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8656    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    4.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    4.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861    4.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269    7.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    6.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    3.6098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    1.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    1.4068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    5.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4809    2.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  1  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (2,926)
4394

>  <Formula> (2,926)
C15H24N2O2

>  <MolWeight> (2,926)
264.36326

>  <Cat> (2,926)
S9384

>  <Name> (2,926)
Sophocarpine Monohydrate

>  <Target> (2,926)
Immunology & Inflammation related

>  <Form> (2,926)
free base

>  <CAS> (2,926)
145572-44-7

>  <URL> (2,926)
https://www.selleckchem.com/products/sophocarpine-monohydrate.html

$$$$
S9387 Maackiain.cdx
csChFnd80/01132616052D

 23 27  0  0  0  0  0  0  0  0999 V2000
    6.7524    2.5510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9419    1.4102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1281    2.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631    3.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6263    1.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5014    0.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7113    1.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660    3.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242    3.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3514    1.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1231    0.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3740    3.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543    3.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393    1.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9408    2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331    3.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215    1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3253    1.9680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266    3.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5757    3.7169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    0.1032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,927)
4395

>  <Formula> (2,927)
C16H12O5

>  <MolWeight> (2,927)
284.26348

>  <Cat> (2,927)
S9387

>  <Name> (2,927)
Maackiain

>  <Synonyms> (2,927)
Demethylpterocarpin

>  <Target> (2,927)
Anti-infection

>  <Form> (2,927)
free base

>  <CAS> (2,927)
19908-48-6

>  <URL> (2,927)
https://www.selleckchem.com/products/maackiain.html

$$$$
S9392 Praeruptorin B.cdx
csChFnd80/01132616052D

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7534    5.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6533    3.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
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  2  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10 15  2  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
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 18 22  1  6  0  0  0
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 17 29  1  0  0  0  0
 19  5  1  6  0  0  0
 25 30  1  0  0  0  0
  3 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,928)
4396

>  <Formula> (2,928)
C24H26O7

>  <MolWeight> (2,928)
426.45904

>  <Cat> (2,928)
S9392

>  <Name> (2,928)
Praeruptorin B

>  <Target> (2,928)
Fatty Acid Synthase

>  <Form> (2,928)
free base

>  <CAS> (2,928)
73069-28-0

>  <URL> (2,928)
https://www.selleckchem.com/products/praeruptorin-b.html

$$$$
S9395 N-Benzoyl-(2R,3S)-3-phenylisoserine.cdx
csChFnd80/01132616052D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (2,929)
4398

>  <Formula> (2,929)
C16H15NO4

>  <MolWeight> (2,929)
285.2946

>  <Cat> (2,929)
S9395

>  <Name> (2,929)
N-Benzoyl-(2R,3S)-3-phenylisoserine

>  <Synonyms> (2,929)
taxol side chain

>  <Target> (2,929)
Others

>  <Form> (2,929)
free base

>  <CAS> (2,929)
132201-33-3

>  <URL> (2,929)
https://www.selleckchem.com/products/n-benzoyl-2r-3s-3-phenylisoserine.html

$$$$
S9397 Alliin.cdx
csChFnd80/01132616052D

 11 10  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7  9  1  6  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,930)
4399

>  <Formula> (2,930)
C6H11NO3S

>  <MolWeight> (2,930)
177.22144

>  <Cat> (2,930)
S9397

>  <Name> (2,930)
Alliin

>  <Synonyms> (2,930)
S-allyl cysteine sulfoxide, ACSO, 3-(Allylsulphinyl)-L-alanine

>  <Target> (2,930)
Others

>  <Form> (2,930)
free base

>  <CAS> (2,930)
556-27-4

>  <URL> (2,930)
https://www.selleckchem.com/products/alliin.html

$$$$
S9401 3,6'-Disinapoyl sucrose.cdx
csChFnd80/01132616052D

 53 56  0  0  0  0  0  0  0  0999 V2000
   15.7623    6.2995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0516    7.6713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5491    4.1997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5491    2.7998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3671    6.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7623    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3359    2.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3359    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8385    8.3713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1226    2.7998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1226    4.1997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7978    7.4334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4261    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7384   13.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3302    8.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5937   11.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6045   14.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4748    9.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877    4.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7533   10.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9027   11.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    4.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1812   12.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    4.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3151   11.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3260   13.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9094    4.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    4.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3456   10.4570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877    6.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1528    6.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7623    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3359    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6937    9.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9094    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0169   13.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7539   15.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7230   11.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4307    7.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7221    4.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.0015   11.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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 34 20  2  0  0  0  0
 35 21  2  0  0  0  0
  1 36  1  6  0  0  0
  4 37  1  6  0  0  0
  7 38  1  1  0  0  0
  9 39  1  1  0  0  0
 10 40  1  6  0  0  0
 41 13  1  0  0  0  0
 42 14  1  0  0  0  0
 43 16  1  0  0  0  0
 44 19  1  0  0  0  0
 45 17  1  0  0  0  0
 46 18  1  0  0  0  0
 12 47  1  6  0  0  0
 48 36  1  0  0  0  0
 49 47  1  0  0  0  0
 50 44  1  0  0  0  0
 51 46  1  0  0  0  0
 52 45  1  0  0  0  0
 53 43  1  0  0  0  0
  9 12  1  0  0  0  0
  7 10  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,931)
4403

>  <Formula> (2,931)
C34H42O19

>  <MolWeight> (2,931)
754.68588

>  <Cat> (2,931)
S9401

>  <Name> (2,931)
3,6'-Disinapoyl sucrose

>  <Synonyms> (2,931)
Disinapoyl sucrose

>  <Target> (2,931)
Others

>  <Form> (2,931)
free base

>  <CAS> (2,931)
139891-98-8

>  <URL> (2,931)
https://www.selleckchem.com/products/3-6-disinapoyl-sucrose.html

$$$$
S9402 (20R)-Protopanaxdiol.cdx
csChFnd80/01132616052D

 37 40  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.9125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2123    3.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    3.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8496    4.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8496    5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.1125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2744    5.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6060    5.8450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,932)
4404

>  <Formula> (2,932)
C30H52O3

>  <MolWeight> (2,932)
460.73208

>  <Cat> (2,932)
S9402

>  <Name> (2,932)
(20R)-Protopanaxadiol

>  <Target> (2,932)
VEGFR

>  <Form> (2,932)
free base

>  <CAS> (2,932)
7755-01-3

>  <URL> (2,932)
https://www.selleckchem.com/products/20r-protopanaxadiol.html

$$$$
S9404 Pristimerin.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,933)
4406

>  <Formula> (2,933)
C30H40O4

>  <MolWeight> (2,933)
464.6362

>  <Cat> (2,933)
S9404

>  <Name> (2,933)
Pristimerin

>  <Target> (2,933)
Lipase

>  <Form> (2,933)
free base

>  <CAS> (2,933)
1258-84-0

>  <URL> (2,933)
https://www.selleckchem.com/products/pristimerin.html

$$$$
S9406 Sauchinone.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,934)
4408

>  <Formula> (2,934)
C20H20O6

>  <MolWeight> (2,934)
356.3692

>  <Cat> (2,934)
S9406

>  <Name> (2,934)
Sauchinone

>  <Target> (2,934)
Immunology & Inflammation related

>  <Form> (2,934)
free base

>  <CAS> (2,934)
177931-17-8

>  <URL> (2,934)
https://www.selleckchem.com/products/sauchinone.html

$$$$
S9407 Angoroside C.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,935)
4409

>  <Formula> (2,935)
C36H48O19

>  <MolWeight> (2,935)
784.75492

>  <Cat> (2,935)
S9407

>  <Name> (2,935)
Angoroside C

>  <Target> (2,935)
Immunology & Inflammation related

>  <Form> (2,935)
free base

>  <CAS> (2,935)
115909-22-3

>  <URL> (2,935)
https://www.selleckchem.com/products/angoroside-c.html

$$$$
S9408 Beta-Elemonic.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,936)
4410

>  <Formula> (2,936)
C30H46O3

>  <MolWeight> (2,936)
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>  <Cat> (2,936)
S9408

>  <Name> (2,936)
Beta-Elemonic acid

>  <Synonyms> (2,936)
3-Oxotirucallenoic Acid

>  <Target> (2,936)
Immunology & Inflammation related

>  <Form> (2,936)
free base

>  <CAS> (2,936)
28282-25-9

>  <URL> (2,936)
https://www.selleckchem.com/products/beta-elemonic.html

$$$$
S9411 Liensinine.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,937)
4413

>  <Formula> (2,937)
C37H42N2O6

>  <MolWeight> (2,937)
610.73918

>  <Cat> (2,937)
S9411

>  <Name> (2,937)
Liensinine

>  <Target> (2,937)
Immunology & Inflammation related

>  <Form> (2,937)
free base

>  <CAS> (2,937)
2586-96-1

>  <URL> (2,937)
https://www.selleckchem.com/products/liensinine.html

$$$$
S9412 Flavokawain B.cdx
csChFnd80/01132616052D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,938)
4414

>  <Formula> (2,938)
C17H16O4

>  <MolWeight> (2,938)
284.30654

>  <Cat> (2,938)
S9412

>  <Name> (2,938)
Flavokawain B

>  <Target> (2,938)
Others

>  <Form> (2,938)
free base

>  <CAS> (2,938)
1775-97-9

>  <URL> (2,938)
https://www.selleckchem.com/products/flavokawain-b.html

$$$$
S9413 Yangonin.cdx
csChFnd80/01132616052D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4874    2.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (2,939)
4415

>  <Formula> (2,939)
C15H14O4

>  <MolWeight> (2,939)
258.26926

>  <Cat> (2,939)
S9413

>  <Name> (2,939)
Yangonin

>  <Synonyms> (2,939)
Y100550

>  <Target> (2,939)
Cannabinoid Receptor,Fungal

>  <Form> (2,939)
free base

>  <CAS> (2,939)
500-62-9

>  <URL> (2,939)
https://www.selleckchem.com/products/yangonin.html

$$$$
S9414 Cyasterone.cdx
csChFnd80/01132616052D

 40 44  0  0  0  0  0  0  0  0999 V2000
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 28 25  1  6  0  0  0
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 30 32  1  0  0  0  0
 30 33  1  1  0  0  0
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 32 36  2  0  0  0  0
 32 34  1  0  0  0  0
  8 39  1  6  0  0  0
 20 40  1  6  0  0  0
M  END
>  <Mol_ID> (2,940)
4416

>  <Formula> (2,940)
C29H44O8

>  <MolWeight> (2,940)
520.65486

>  <Cat> (2,940)
S9414

>  <Name> (2,940)
Cyasterone

>  <Target> (2,940)
EGFR

>  <Form> (2,940)
free base

>  <CAS> (2,940)
17086-76-9

>  <URL> (2,940)
https://www.selleckchem.com/products/cyasterone.html

$$$$
S9416 Triptonide.cdx
csChFnd80/01132616052D

 27 33  0  0  0  0  0  0  0  0999 V2000
    3.4990    1.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3557    5.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3321    4.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7398    4.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  7  1  0  0  0  0
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 16  1  1  0  0  0  0
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 20 23  1  0  0  0  0
  1 15  2  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  1  0  0  0
 16 18  1  1  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  7  5  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  6  0  0  0
 19 21  1  6  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  6  0  0  0
 22 24  1  6  0  0  0
 20  3  1  0  0  0  0
 22  2  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
 16 25  1  0  0  0  0
  9 10  1  0  0  0  0
 25 26  1  0  0  0  0
 10 11  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,941)
4417

>  <Formula> (2,941)
C20H22O6

>  <MolWeight> (2,941)
358.38508

>  <Cat> (2,941)
S9416

>  <Name> (2,941)
Triptonide

>  <Target> (2,941)
Wnt/beta-catenin

>  <Form> (2,941)
free base

>  <CAS> (2,941)
38647-11-9

>  <URL> (2,941)
https://www.selleckchem.com/products/triptonide.html

$$$$
S9421 Demethylnobiletin.cdx
csChFnd80/01132616052D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8400    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8400    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    1.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0680    4.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0680    1.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9260    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0680    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1360    3.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1360    6.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3460    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3460    5.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  2  1  0  0  0  0
  8  3  2  0  0  0  0
 18  3  1  0  0  0  0
  7  4  1  0  0  0  0
 10  5  1  0  0  0  0
 14  5  2  0  0  0  0
 19  6  1  0  0  0  0
  9  6  2  0  0  0  0
 11  7  1  0  0  0  0
  7 10  2  0  0  0  0
  9  8  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 12 11  1  0  0  0  0
 16 11  2  0  0  0  0
 13 12  2  0  0  0  0
 22 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 17  2  0  0  0  0
 23 15  1  0  0  0  0
 17 16  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,942)
4421

>  <Formula> (2,942)
C20H20O8

>  <MolWeight> (2,942)
388.368

>  <Cat> (2,942)
S9421

>  <Name> (2,942)
Demethylnobiletin

>  <Synonyms> (2,942)
5-Demethylnobiletin

>  <Target> (2,942)
Leukotriene,Lipoxygenase

>  <Form> (2,942)
free base

>  <CAS> (2,942)
2174-59-6

>  <URL> (2,942)
https://www.selleckchem.com/products/demethylnobiletin.html

$$$$
S9422 Diosbulbin B.cdx
csChFnd80/01132616052D

 30 35  0  0  0  0  0  0  0  0999 V2000
    5.9167    1.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5994    2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752    3.5221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5629    4.2224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3503    3.5225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3503    2.1224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5627    1.4223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0997    2.4357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255    3.5227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1380    4.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376    1.4226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7821    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8157    4.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541    5.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2465    5.7379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7751    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9967    2.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807    5.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6302    8.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6939    5.1454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 14 15  1  0  0  0  0
 13 15  1  0  0  0  0
  3 13  1  1  0  0  0
  4 14  1  0  0  0  0
  3 16  1  0  0  0  0
  7 16  1  0  0  0  0
 11 17  1  0  0  0  0
  9 17  1  0  0  0  0
  2 18  2  0  0  0  0
 12 19  2  0  0  0  0
  4 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 21 25  1  0  0  0  0
 15 23  1  6  0  0  0
  7 26  1  1  0  0  0
  6 27  1  1  0  0  0
 11 28  1  1  0  0  0
  9 29  1  1  0  0  0
  5 30  1  6  0  0  0
M  END
>  <Mol_ID> (2,943)
4422

>  <Formula> (2,943)
C19H20O6

>  <MolWeight> (2,943)
344.3585

>  <Cat> (2,943)
S9422

>  <Name> (2,943)
Diosbulbin B

>  <Target> (2,943)
Others

>  <Form> (2,943)
free base

>  <CAS> (2,943)
20086-06-0

>  <URL> (2,943)
https://www.selleckchem.com/products/diosbulbin-b.html

$$$$
S9423 Narcissoside.cdx
csChFnd80/01132616052D

 44 48  0  0  0  0  0  0  0  0999 V2000
    9.6811    3.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599    2.3956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,944)
4423

>  <Formula> (2,944)
C28H32O16

>  <MolWeight> (2,944)
624.54408

>  <Cat> (2,944)
S9423

>  <Name> (2,944)
Narcissoside

>  <Target> (2,944)
Others

>  <Form> (2,944)
free base

>  <CAS> (2,944)
604-80-8

>  <URL> (2,944)
https://www.selleckchem.com/products/narcissoside.html

$$$$
S9425 Trifolirhizin.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,945)
4425

>  <Formula> (2,945)
C22H22O10

>  <MolWeight> (2,945)
446.40408

>  <Cat> (2,945)
S9425

>  <Name> (2,945)
Trifolirhizin

>  <Target> (2,945)
Immunology & Inflammation related

>  <Form> (2,945)
free base

>  <CAS> (2,945)
6807-83-6

>  <URL> (2,945)
https://www.selleckchem.com/products/trifolirhizin.html

$$$$
S9428 Brazilin.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,946)
4427

>  <Formula> (2,946)
C16H14O5

>  <MolWeight> (2,946)
286.27936

>  <Cat> (2,946)
S9428

>  <Name> (2,946)
Brazilin

>  <Synonyms> (2,946)
Natural Red 24

>  <Target> (2,946)
Beta Amyloid

>  <Form> (2,946)
free base

>  <CAS> (2,946)
474-07-7

>  <URL> (2,946)
https://www.selleckchem.com/products/brazilin.html

$$$$
S9431 Dehydrocorydalin.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,947)
4429

>  <Formula> (2,947)
C22H24NO4+

>  <MolWeight> (2,947)
366.43026

>  <Cat> (2,947)
S9431

>  <Name> (2,947)
Dehydrocorydalin

>  <Target> (2,947)
Immunology & Inflammation related

>  <Form> (2,947)
free base

>  <CAS> (2,947)
30045-16-0

>  <URL> (2,947)
https://www.selleckchem.com/products/dehydrocorydalin.html

$$$$
S9432 Ginkgolic Acid.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,948)
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>  <Formula> (2,948)
C22H34O3

>  <MolWeight> (2,948)
346.50356

>  <Cat> (2,948)
S9432

>  <Name> (2,948)
Ginkgolic Acid

>  <Target> (2,948)
Histone Acetyltransferase,SUMO

>  <Form> (2,948)
free base

>  <CAS> (2,948)
22910-60-7

>  <URL> (2,948)
https://www.selleckchem.com/products/ginkgolic-acid-s9432.html

$$$$
S9434 8-Gingerol.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,949)
4431

>  <Formula> (2,949)
C19H30O4

>  <MolWeight> (2,949)
322.4391

>  <Cat> (2,949)
S9434

>  <Name> (2,949)
8-Gingerol

>  <Target> (2,949)
Others

>  <Form> (2,949)
free base

>  <CAS> (2,949)
23513-08-8

>  <URL> (2,949)
https://www.selleckchem.com/products/8-gingerol.html

$$$$
S9442 Bergaptol.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (2,950)
4439

>  <Formula> (2,950)
C11H6O4

>  <MolWeight> (2,950)
202.16294

>  <Cat> (2,950)
S9442

>  <Name> (2,950)
Bergaptol

>  <Synonyms> (2,950)
5-Hydroxypsoralen, 5-Hydroxyfuranocoumarin

>  <Target> (2,950)
P450 (e.g. CYP17)

>  <Form> (2,950)
free base

>  <CAS> (2,950)
486-60-2

>  <URL> (2,950)
https://www.selleckchem.com/products/bergaptol.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (2,951)
4446

>  <Formula> (2,951)
C17H12F3NO4S

>  <MolWeight> (2,951)
383.3416896

>  <Cat> (2,951)
S8352

>  <Name> (2,951)
PT2385

>  <Synonyms> (2,951)
N/A

>  <Target> (2,951)
HIF

>  <Form> (2,951)
Free Base

>  <CAS> (2,951)
1672665-49-4

>  <URL> (2,951)
http://www.selleckchem.com/products/pt2385.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (2,952)
4448

>  <Formula> (2,952)
C16H20BrN5O

>  <MolWeight> (2,952)
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>  <Cat> (2,952)
S8526

>  <Name> (2,952)
GDC-0575 (ARRY-575)

>  <Synonyms> (2,952)
RG7741

>  <Target> (2,952)
Chk

>  <Form> (2,952)
Free Base

>  <CAS> (2,952)
1196541-47-5

>  <URL> (2,952)
http://www.selleckchem.com/products/gdc-0575.html

$$$$

csChFnd80/01132616052D

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  1 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
 11 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 11  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,953)
4449

>  <Formula> (2,953)
C24H28N4O3

>  <MolWeight> (2,953)
420.50412

>  <Cat> (2,953)
S8556

>  <Name> (2,953)
AZ31

>  <Synonyms> (2,953)
N/A

>  <Target> (2,953)
ATM/ATR

>  <Form> (2,953)
Free Base

>  <CAS> (2,953)
2088113-98-6

>  <URL> (2,953)
http://www.selleckchem.com/products/az31.html

$$$$

csChFnd80/01132616052D

 22 26  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  6  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  4 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
  1 20  1  1  0  0  0
 19 21  2  0  0  0  0
 15 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,954)
4451

>  <Formula> (2,954)
C16H15FN4O

>  <MolWeight> (2,954)
298.3149032

>  <Cat> (2,954)
S8592

>  <Name> (2,954)
Pamiparib (BGB-290)

>  <Synonyms> (2,954)
N/A

>  <Target> (2,954)
PARP

>  <Form> (2,954)
Free Base

>  <CAS> (2,954)
1446261-44-4

>  <URL> (2,954)
http://www.selleckchem.com/products/bgb-290.html

$$$$

csChFnd80/01132616052D

 35 39  0  0  0  0  0  0  0  0999 V2000
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    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 19 20  1  0  0  0  0
 20 14  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
 19 25  1  1  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 30 31  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,955)
4452

>  <Formula> (2,955)
C29H29FN4O

>  <MolWeight> (2,955)
468.5651632

>  <Cat> (2,955)
S8609

>  <Name> (2,955)
Derazantinib(ARQ-087)

>  <Synonyms> (2,955)
N/A

>  <Target> (2,955)
FGFR

>  <Form> (2,955)
Free Base

>  <CAS> (2,955)
1234356-69-4

>  <URL> (2,955)
http://www.selleckchem.com/products/derazantinib.html

$$$$

csChFnd80/01132616052D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    5.5552    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5988    4.6184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    5.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5201    6.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1278    6.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4278    8.0466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
  3 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,956)
4453

>  <Formula> (2,956)
C13H12ClN3O2

>  <MolWeight> (2,956)
277.70628

>  <Cat> (2,956)
S8641

>  <Name> (2,956)
Necrostatin 2 racemate (Nec-1s)

>  <Synonyms> (2,956)
7-Cl-O-Nec1, Necrostatin-1 stable, Necrostatin 1S

>  <Target> (2,956)
RIP kinase

>  <Form> (2,956)
racemate

>  <CAS> (2,956)
852391-15-2

>  <URL> (2,956)
http://www.selleckchem.com/products/nec-1s-7-cl-o-nec1.html

$$$$

csChFnd80/01132616052D

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    2.1544    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3668    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3709    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
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M  END
>  <Mol_ID> (2,957)
4454

>  <Formula> (2,957)
C24H18ClN3O3

>  <MolWeight> (2,957)
431.87102

>  <Cat> (2,957)
S8654

>  <Name> (2,957)
ex229 (compound 991)

>  <Synonyms> (2,957)
N/A

>  <Target> (2,957)
AMPK

>  <Form> (2,957)
Free Base

>  <CAS> (2,957)
1219739-36-2

>  <URL> (2,957)
http://www.selleckchem.com/products/ex229-compound-991.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,958)
4456

>  <Formula> (2,958)
C34H34Cl2F3NO3

>  <MolWeight> (2,958)
632.5398696

>  <Cat> (2,958)
S8689

>  <Name> (2,958)
Abequolixron (RGX-104)

>  <Synonyms> (2,958)
N/A

>  <Target> (2,958)
Liver X Receptor

>  <Form> (2,958)
Free Base

>  <CAS> (2,958)
610318-03-1

>  <URL> (2,958)
http://www.selleckchem.com/products/rgx-104.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (2,959)
4458

>  <Formula> (2,959)
C20H21N3O5S

>  <MolWeight> (2,959)
415.46284

>  <Cat> (2,959)
S8714

>  <Name> (2,959)
INCB057643

>  <Synonyms> (2,959)
N/A

>  <Target> (2,959)
Epigenetic Reader Domain

>  <Form> (2,959)
Free Base

>  <CAS> (2,959)
1820889-23-3

>  <URL> (2,959)
http://www.selleckchem.com/products/incb057643.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (2,960)
4459

>  <Formula> (2,960)
C28H30FN3O4

>  <MolWeight> (2,960)
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>  <Cat> (2,960)
S8723

>  <Name> (2,960)
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>  <Synonyms> (2,960)
N/A

>  <Target> (2,960)
Epigenetic Reader Domain

>  <Form> (2,960)
Free Base

>  <CAS> (2,960)
2138861-99-9

>  <URL> (2,960)
http://www.selleckchem.com/products/abbv-744.html

$$$$

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1570496-34-2

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>  <Mol_ID> (2,965)
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>  <Formula> (2,965)
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>  <MolWeight> (2,965)
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>  <Cat> (2,965)
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>  <Name> (2,965)
Avitinib (AC0010)

>  <Synonyms> (2,965)
Abivertinib

>  <Target> (2,965)
BTK,EGFR

>  <Form> (2,965)
Free Base

>  <CAS> (2,965)
1557267-42-1

>  <URL> (2,965)
http://www.selleckchem.com/products/avitinib-ac0010.html

$$$$

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>  <Mol_ID> (2,966)
4465

>  <Formula> (2,966)
C30H30O12

>  <MolWeight> (2,966)
582.552

>  <Cat> (2,966)
S8744

>  <Name> (2,966)
PHY34

>  <Synonyms> (2,966)
N/A

>  <Target> (2,966)
Autophagy

>  <Form> (2,966)
Free Base

>  <CAS> (2,966)
2130033-55-3

>  <URL> (2,966)
http://www.selleckchem.com/products/phy34.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (2,967)
4466

>  <Formula> (2,967)
C25H25F3N4O4

>  <MolWeight> (2,967)
502.4856096

>  <Cat> (2,967)
S8745

>  <Name> (2,967)
Naporafenib (LXH254)

>  <Synonyms> (2,967)
N/A

>  <Target> (2,967)
Raf

>  <Form> (2,967)
Free Base

>  <CAS> (2,967)
1800398-38-2

>  <URL> (2,967)
http://www.selleckchem.com/products/lxh254.html

$$$$

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>  <Mol_ID> (2,968)
4467

>  <Formula> (2,968)
C22H18N4

>  <MolWeight> (2,968)
338.40512

>  <Cat> (2,968)
S8749

>  <Name> (2,968)
MBQ-167

>  <Synonyms> (2,968)
N/A

>  <Target> (2,968)
Rho

>  <Form> (2,968)
Free Base

>  <CAS> (2,968)
2097938-73-1

>  <URL> (2,968)
http://www.selleckchem.com/products/mbq-167.html

$$$$

csChFnd80/01132616052D

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Antiviral

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Free Base

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790702-57-7

>  <URL> (2,969)
http://www.selleckchem.com/products/ngi-1ml414.html

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4470

>  <Formula> (2,970)
C19H15N3O6S

>  <MolWeight> (2,970)
413.4039

>  <Cat> (2,970)
S8754

>  <Name> (2,970)
Alofanib (RPT835)

>  <Synonyms> (2,970)
N/A

>  <Target> (2,970)
FGFR

>  <Form> (2,970)
Free Base

>  <CAS> (2,970)
1612888-66-0

>  <URL> (2,970)
http://www.selleckchem.com/products/alofanib-rpt835.html

$$$$

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>  <Mol_ID> (2,971)
4471

>  <Formula> (2,971)
C23H24ClF2NO3

>  <MolWeight> (2,971)
435.8913664

>  <Cat> (2,971)
S8756

>  <Name> (2,971)
XRK3F2

>  <Synonyms> (2,971)
N/A

>  <Target> (2,971)
Others,RUNX

>  <Form> (2,971)
Free Base

>  <CAS> (2,971)
2375193-43-2

>  <URL> (2,971)
http://www.selleckchem.com/products/xrk3f2.html

$$$$

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4472

>  <Formula> (2,972)
C24H21BrFN5O2

>  <MolWeight> (2,972)
510.3582432

>  <Cat> (2,972)
S8757

>  <Name> (2,972)
Ripretinib (DCC-2618)

>  <Synonyms> (2,972)
N/A

>  <Target> (2,972)
c-Kit,PDGFR

>  <Form> (2,972)
Free Base

>  <CAS> (2,972)
1442472-39-0

>  <URL> (2,972)
http://www.selleckchem.com/products/ripretinib-dcc-2618.html

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M  END
>  <Mol_ID> (2,973)
4473

>  <Formula> (2,973)
C43H42N4O6

>  <MolWeight> (2,973)
710.81678

>  <Cat> (2,973)
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>  <Synonyms> (2,973)
S 055746,BCL201

>  <Target> (2,973)
Bcl-2

>  <Form> (2,973)
Free Base

>  <CAS> (2,973)
1448584-12-0

>  <URL> (2,973)
http://www.selleckchem.com/products/s55746-s055746-bcl201.html

$$$$

csChFnd80/01132616052D

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4474

>  <Formula> (2,974)
C29H24FN7O

>  <MolWeight> (2,974)
505.5455632

>  <Cat> (2,974)
S8761

>  <Name> (2,974)
Adavivint (SM04690)

>  <Synonyms> (2,974)
Lorecivivint

>  <Target> (2,974)
Wnt/beta-catenin

>  <Form> (2,974)
Free Base

>  <CAS> (2,974)
1467093-03-3

>  <URL> (2,974)
http://www.selleckchem.com/products/adavivint.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (2,975)
4476

>  <Formula> (2,975)
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>  <MolWeight> (2,975)
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>  <Cat> (2,975)
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>  <Name> (2,975)
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>  <Synonyms> (2,975)
N/A

>  <Target> (2,975)
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>  <Form> (2,975)
Free Base

>  <CAS> (2,975)
1807988-47-1

>  <URL> (2,975)
http://www.selleckchem.com/products/iitz-01.html

$$$$

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M  END
>  <Mol_ID> (2,976)
4477

>  <Formula> (2,976)
C19H15ClN2O4S2

>  <MolWeight> (2,976)
434.9164

>  <Cat> (2,976)
S8770

>  <Name> (2,976)
Lanifibranor (IVA-337)

>  <Synonyms> (2,976)
N/A

>  <Target> (2,976)
PPAR

>  <Form> (2,976)
Free Base

>  <CAS> (2,976)
927961-18-0

>  <URL> (2,976)
http://www.selleckchem.com/products/lanifibranor-iva-337.html

$$$$

csChFnd80/01132616052D

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  2  8  1  0  0  0  0
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 23  8  1  0  0  0  0
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 26  8  1  0  0  0  0
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 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,977)
4478

>  <Formula> (2,977)
C23H32N2O2

>  <MolWeight> (2,977)
368.51238

>  <Cat> (2,977)
S8771

>  <Name> (2,977)
IDF-11774

>  <Synonyms> (2,977)
N/A

>  <Target> (2,977)
HIF

>  <Form> (2,977)
Free Base

>  <CAS> (2,977)
1429054-28-3

>  <URL> (2,977)
http://www.selleckchem.com/products/idf-11774.html

$$$$
S9007 2'-Deoxyguanosine monohydrate.cdx
csChFnd80/01132616052D

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  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  3  8  1  0  0  0  0
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M  END
>  <Mol_ID> (2,978)
4482

>  <Formula> (2,978)
C10H13N5O4

>  <MolWeight> (2,978)
267.24132

>  <Cat> (2,978)
S9007

>  <Name> (2,978)
2'-Deoxyguanosine monohydrate

>  <Synonyms> (2,978)
2'-Deoxy-D-guanosine

>  <Target> (2,978)
Others

>  <Form> (2,978)
free base

>  <CAS> (2,978)
961-07-9

>  <URL> (2,978)
https://www.selleckchem.com/products/2-deoxyguanosine-monohydrate.html

$$$$
S9015 Homoharringtonine.cdx
csChFnd80/01132616052D

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   11.7320    1.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5466    5.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1445    2.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2274    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  9  1  0  0  0  0
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 32 35  2  0  0  0  0
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 36 37  1  0  0  0  0
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M  END
>  <Mol_ID> (2,979)
4483

>  <Formula> (2,979)
C29H39NO9

>  <MolWeight> (2,979)
545.62126

>  <Cat> (2,979)
S9015

>  <Name> (2,979)
Homoharringtonine (CGX-635)

>  <Synonyms> (2,979)
Omacetaxine mepesuccinate, HHT, Myelostat, NSC 141633

>  <Target> (2,979)
STAT

>  <Form> (2,979)
free Base

>  <CAS> (2,979)
26833-87-4

>  <URL> (2,979)
https://www.selleckchem.com/products/homoharringtonine.html

$$$$
S9023 20S-Ginsenoside Rh2.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,980)
4485

>  <Formula> (2,980)
C36H62O8

>  <MolWeight> (2,980)
622.87268

>  <Cat> (2,980)
S9023

>  <Name> (2,980)
20S-Ginsenoside Rh2

>  <Synonyms> (2,980)
(3b, 12b)-12, 20-Dihydroxydammar-24-en-3-yl b-D-glucopyranoside; ¦¤20(22)-Ginsenoside Rg6; (20E)-Ginsenoside F4

>  <Target> (2,980)
Immunology & Inflammation related

>  <Form> (2,980)
free base

>  <CAS> (2,980)
78214-33-2

>  <URL> (2,980)
https://www.selleckchem.com/products/20s-ginsenoside-rh2.html

$$$$
S9031 Gambogenic acid.cdx
csChFnd80/01132616052D

 46 50  0  0  0  0  0  0  0  0999 V2000
   12.1266    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 23  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
>  <Mol_ID> (2,981)
4488

>  <Formula> (2,981)
C38H46O8

>  <MolWeight> (2,981)
630.76704

>  <Cat> (2,981)
S9031

>  <Name> (2,981)
Gambogenic acid

>  <Target> (2,981)
EZH1/2,FGFR

>  <Form> (2,981)
free base

>  <CAS> (2,981)
173932-75-7

>  <URL> (2,981)
https://www.selleckchem.com/products/gambogenic-acid.html

$$$$
S9043 6-Shogaol.cdx
csChFnd80/01132616052D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.6240    4.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    4.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8303    4.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    4.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0319    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    2.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    0.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7364    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
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 10 13  1  0  0  0  0
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 16 17  1  0  0  0  0
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 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,982)
4492

>  <Formula> (2,982)
C17H24O3

>  <MolWeight> (2,982)
276.37066

>  <Cat> (2,982)
S9043

>  <Name> (2,982)
6-Shogaol

>  <Synonyms> (2,982)
FS42771

>  <Target> (2,982)
Immunology & Inflammation related

>  <Form> (2,982)
free base

>  <CAS> (2,982)
555-66-8

>  <URL> (2,982)
https://www.selleckchem.com/products/6-shogaol.html

$$$$
S9048 (+)-Gallocatechin.cdx
csChFnd80/01132616052D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.8437    4.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    3.4983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2656    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7023    5.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  5  1  0  0  0  0
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 19  9  1  0  0  0  0
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 16 14  2  0  0  0  0
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M  END
>  <Mol_ID> (2,983)
4494

>  <Formula> (2,983)
C15H14O7

>  <MolWeight> (2,983)
306.26746

>  <Cat> (2,983)
S9048

>  <Name> (2,983)
(+)-Gallocatechin

>  <Synonyms> (2,983)
(2S, 3R)-3, 4-Dihydro-2-(3, 4, 5-trihydroxyphenyl)-2H-1-benzopyran-3, 5, 7-triol; (2S-trans)-3, 4-Dihydro-2-(3, 4, 5-trihydroxyphenyl)-2H-1-benzopyran-3, 5, 7-triol; (-)-Gallocatechol; Gallocatechin

>  <Target> (2,983)
Cannabinoid Receptor

>  <Form> (2,983)
free base

>  <CAS> (2,983)
970-73-0

>  <URL> (2,983)
https://www.selleckchem.com/products/gallocatechin.html

$$$$
S9050 Boldine.cdx
csChFnd80/01132616052D

 25 28  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  6  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 21  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,984)
4496

>  <Formula> (2,984)
C19H21NO4

>  <MolWeight> (2,984)
327.37434

>  <Cat> (2,984)
S9050

>  <Name> (2,984)
Boldine

>  <Synonyms> (2,984)
1, 10-Dimethoxy-2, 9-dihydroxyaporphine; ex Peumus boldus

>  <Target> (2,984)
Adrenergic Receptor

>  <Form> (2,984)
free base

>  <CAS> (2,984)
476-70-0

>  <URL> (2,984)
https://www.selleckchem.com/products/boldine.html

$$$$
S9052 Auraptene.cdx
csChFnd80/01132616052D

 22 23  0  0  0  0  0  0  0  0999 V2000
   13.3382    2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3382    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1251    2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5513    2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1251    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5513    0.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7644    2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7643    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9767    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,985)
4498

>  <Formula> (2,985)
C19H22O3

>  <MolWeight> (2,985)
298.37618

>  <Cat> (2,985)
S9052

>  <Name> (2,985)
Auraptene

>  <Synonyms> (2,985)
7-geranyloxycoumarin

>  <Target> (2,985)
Immunology & Inflammation related,Interleukins,MMP

>  <Form> (2,985)
free base

>  <CAS> (2,985)
495-02-3

>  <URL> (2,985)
https://www.selleckchem.com/products/auraptene.html

$$$$
S9057 Sinigrin.cdx
csChFnd80/01132616052D

 23 22  0  0  0  0  0  0  0  0999 V2000
    4.8369    3.5228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6376    4.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563    2.1132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0494    4.2228    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    3.4771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0688    1.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    5.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.0827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2188    4.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348    6.3289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    6.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386    1.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348    7.7277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    7.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    8.4280    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4716    8.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    9.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3217    9.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    7.2152    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2209    7.2717    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  1  0  0  0
  6  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,986)
4502

>  <Formula> (2,986)
C10H16KNO9S2

>  <MolWeight> (2,986)
397.46364

>  <Cat> (2,986)
S9057

>  <Name> (2,986)
Sinigrin

>  <Synonyms> (2,986)
Allylglucosinolate, 2-Propenylglucosinolate

>  <Target> (2,986)
Fungal,Immunology & Inflammation related

>  <Form> (2,986)
free base

>  <CAS> (2,986)
3952-98-5

>  <URL> (2,986)
https://www.selleckchem.com/products/sinigrin.html

$$$$
S9058 Gallocatechin gallate.cdx
csChFnd80/01132616052D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 18  1  0  0  0  0
 14 21  2  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  2  0  0  0  0
 18 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 22  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 30  2  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,987)
4503

>  <Formula> (2,987)
C22H18O11

>  <MolWeight> (2,987)
458.37172

>  <Cat> (2,987)
S9058

>  <Name> (2,987)
Gallocatechin gallate

>  <Synonyms> (2,987)
FG40482

>  <Target> (2,987)
Others

>  <Form> (2,987)
free base

>  <CAS> (2,987)
4233-96-9

>  <URL> (2,987)
https://www.selleckchem.com/products/gallocatechin-gallate.html

$$$$
S9061 Hydroxy safflor yellow A.cdx
csChFnd80/01132616052D

 43 46  0  0  0  0  0  0  0  0999 V2000
    3.6407   11.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277   11.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    9.6780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2139    8.9788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0019    9.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    7.5788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4239    5.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    7.5771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    5.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    4.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    4.7755    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1601    3.7036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6380    2.3877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0166    2.1437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374    1.3159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2153    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588    1.5599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4582    0.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809    2.8758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5023    3.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017    2.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9599    3.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    5.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    4.7738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4875    7.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    7.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    6.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3328    7.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,988)
4506

>  <Formula> (2,988)
C27H32O16

>  <MolWeight> (2,988)
612.53338

>  <Cat> (2,988)
S9061

>  <Name> (2,988)
Hydroxy safflor yellow A

>  <Synonyms> (2,988)
2, 4-Di-b-D-glucopyranosyl-3, 4, 5-trihydroxy-6-[(2E)-3-(4-hydroxyphenyl-1-oxo-2-propen-1-yl)-2, 5-cyclohexadien-1-one; Safflomin A

>  <Target> (2,988)
Immunology & Inflammation related

>  <Form> (2,988)
free base

>  <CAS> (2,988)
78281-02-4

>  <URL> (2,988)
https://www.selleckchem.com/products/hydroxy-safflor-yellow-a.html

$$$$
S9063 Harringtonine.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,989)
4507

>  <Formula> (2,989)
C28H37NO9

>  <MolWeight> (2,989)
531.59468

>  <Cat> (2,989)
S9063

>  <Name> (2,989)
Harringtonine

>  <Synonyms> (2,989)
FH15975

>  <Target> (2,989)
Antiviral

>  <Form> (2,989)
free base

>  <CAS> (2,989)
26833-85-2

>  <URL> (2,989)
https://www.selleckchem.com/products/harringtonine.html

$$$$
S9065 Songorine.cdx
csChFnd80/01132616052D

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    6.0935    3.1053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7831    4.3467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0302    5.0422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.8759    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0000    2.3783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,990)
4509

>  <Formula> (2,990)
C22H31NO3

>  <MolWeight> (2,990)
357.48644

>  <Cat> (2,990)
S9065

>  <Name> (2,990)
Songorine

>  <Synonyms> (2,990)
FS145273

>  <Target> (2,990)
ADC Cytotoxin,GABA Receptor

>  <Form> (2,990)
free base

>  <CAS> (2,990)
509-24-0

>  <URL> (2,990)
https://www.selleckchem.com/products/songorine.html

$$$$
S9066 Specnuezhenide.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,991)
4510

>  <Formula> (2,991)
C31H42O17

>  <MolWeight> (2,991)
686.65498

>  <Cat> (2,991)
S9066

>  <Name> (2,991)
Specnuezhenide

>  <Synonyms> (2,991)
Nuezhenide

>  <Target> (2,991)
Others

>  <Form> (2,991)
free base

>  <CAS> (2,991)
449733-84-0

>  <URL> (2,991)
https://www.selleckchem.com/products/specnuezhenide.html

$$$$
S9070 Isoxanthohumol.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,992)
4513

>  <Formula> (2,992)
C21H22O5

>  <MolWeight> (2,992)
354.39638

>  <Cat> (2,992)
S9070

>  <Name> (2,992)
Isoxanthohumol

>  <Synonyms> (2,992)
FI45719

>  <Target> (2,992)
HSV

>  <Form> (2,992)
free base

>  <CAS> (2,992)
70872-29-6

>  <URL> (2,992)
https://www.selleckchem.com/products/isoxanthohumol.html

$$$$
S9072 Sweroside.cdx
csChFnd80/01132616052D

 26 28  0  0  0  0  0  0  0  0999 V2000
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 12  5  1  0  0  0  0
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 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 23  8  1  0  0  0  0
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M  END
>  <Mol_ID> (2,993)
4515

>  <Formula> (2,993)
C16H22O9

>  <MolWeight> (2,993)
358.34048

>  <Cat> (2,993)
S9072

>  <Name> (2,993)
Sweroside

>  <Synonyms> (2,993)
FS73846

>  <Target> (2,993)
Fungal,Immunology & Inflammation related

>  <Form> (2,993)
free base

>  <CAS> (2,993)
14215-86-2

>  <URL> (2,993)
https://www.selleckchem.com/products/sweroside.html

$$$$
S9073 Lithospermoside.cdx
csChFnd80/01132616052D

 24 25  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (2,994)
4516

>  <Formula> (2,994)
C14H19NO8

>  <MolWeight> (2,994)
329.30256

>  <Cat> (2,994)
S9073

>  <Name> (2,994)
Lithospermoside

>  <Synonyms> (2,994)
Griffonin

>  <Target> (2,994)
Others

>  <Form> (2,994)
free base

>  <CAS> (2,994)
63492-69-3

>  <URL> (2,994)
https://www.selleckchem.com/products/lithospermoside.html

$$$$
S9075 Mulberroside A.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (2,995)
4517

>  <Formula> (2,995)
C26H32O14

>  <MolWeight> (2,995)
568.52388

>  <Cat> (2,995)
S9075

>  <Name> (2,995)
Mulberroside A

>  <Synonyms> (2,995)
FM74212

>  <Target> (2,995)
Caspase,ERK,Interleukins,JNK,NF-¦ÊB,p38 MAPK,TNF-alpha

>  <Form> (2,995)
free base

>  <CAS> (2,995)
102841-42-9

>  <URL> (2,995)
https://www.selleckchem.com/products/mulberroside-a.html

$$$$
S9078 Epigoitrin.cdx
csChFnd80/01132616052D

  8  8  0  0  0  0  0  0  0  0999 V2000
    3.4213    0.8293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2020    0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8492    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,996)
4520

>  <Formula> (2,996)
C5H7NOS

>  <MolWeight> (2,996)
129.18018

>  <Cat> (2,996)
S9078

>  <Name> (2,996)
Epigoitrin

>  <Synonyms> (2,996)
Goitrin, BA-51-090278

>  <Target> (2,996)
Antiviral

>  <Form> (2,996)
free base

>  <CAS> (2,996)
1072-93-1

>  <URL> (2,996)
https://www.selleckchem.com/products/epigoitrin.html

$$$$
S9080 Anhydroicaritin.cdx
csChFnd80/01132616052D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8496    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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  3 12  1  0  0  0  0
  8 13  1  0  0  0  0
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 14 15  2  0  0  0  0
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 16 17  2  0  0  0  0
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  1 22  1  0  0  0  0
  6 23  1  0  0  0  0
 24 23  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,997)
4521

>  <Formula> (2,997)
C21H20O6

>  <MolWeight> (2,997)
368.3799

>  <Cat> (2,997)
S9080

>  <Name> (2,997)
Anhydroicaritin

>  <Synonyms> (2,997)
Cycloicaritin

>  <Target> (2,997)
Others

>  <Form> (2,997)
free base

>  <CAS> (2,997)
118525-40-9

>  <URL> (2,997)
https://www.selleckchem.com/products/anhydroicaritin.html

$$$$
S9082 Manninotriose.cdx
csChFnd80/01132616052D

 35 36  0  0  0  0  0  0  0  0999 V2000
    4.1999    8.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927    6.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2070   10.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3928    6.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4071   10.9264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3928    6.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7856    3.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3785    1.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6140   13.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4070   10.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3105   12.1243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 21  4  1  1  0  0  0
  4 29  1  0  0  0  0
 18  5  1  6  0  0  0
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 22  8  1  6  0  0  0
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 11 28  1  0  0  0  0
 30 12  1  1  0  0  0
 31 13  1  6  0  0  0
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 33 15  1  6  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,998)
4522

>  <Formula> (2,998)
C18H32O16

>  <MolWeight> (2,998)
504.43708

>  <Cat> (2,998)
S9082

>  <Name> (2,998)
Manninotriose

>  <Target> (2,998)
Others

>  <Form> (2,998)
free base

>  <CAS> (2,998)
13382-86-0

>  <URL> (2,998)
https://www.selleckchem.com/products/manninotriose.html

$$$$
S9083 Rhapontin.cdx
csChFnd80/01132616052D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.4249    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,999)
4523

>  <Formula> (2,999)
C21H24O9

>  <MolWeight> (2,999)
420.40986

>  <Cat> (2,999)
S9083

>  <Name> (2,999)
Rhapontin

>  <Synonyms> (2,999)
Ponticin, Rhaponticin, Rhapontigenin glucoside

>  <Target> (2,999)
Immunology & Inflammation related

>  <Form> (2,999)
free base

>  <CAS> (2,999)
155-58-8

>  <URL> (2,999)
https://www.selleckchem.com/products/rhapontin.html

$$$$
S9084 Rhoifolin.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,000)
4524

>  <Formula> (3,000)
C27H30O14

>  <MolWeight> (3,000)
578.5187

>  <Cat> (3,000)
S9084

>  <Name> (3,000)
Rhoifolin

>  <Synonyms> (3,000)
Rhoifoloside, Apigenin 7-O-neohesperidoside, Apigenin-7-O-rhamnoglucoside

>  <Target> (3,000)
Anti-infection,Immunology & Inflammation related

>  <Form> (3,000)
free base

>  <CAS> (3,000)
17306-46-6

>  <URL> (3,000)
https://www.selleckchem.com/products/rhoifolin.html

$$$$
S9085 Corynoline.cdx
csChFnd80/01132616052D

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 11  9  1  0  0  0  0
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M  END
>  <Mol_ID> (3,001)
4525

>  <Formula> (3,001)
C21H21NO5

>  <MolWeight> (3,001)
367.39514

>  <Cat> (3,001)
S9085

>  <Name> (3,001)
Corynoline

>  <Target> (3,001)
Immunology & Inflammation related

>  <Form> (3,001)
free base

>  <CAS> (3,001)
18797-79-0

>  <URL> (3,001)
https://www.selleckchem.com/products/corynoline.html

$$$$
S9086 Dihydrocapsaicin.cdx
csChFnd80/01132616052D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.6423    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,002)
4526

>  <Formula> (3,002)
C18H29NO3

>  <MolWeight> (3,002)
307.42776

>  <Cat> (3,002)
S9086

>  <Name> (3,002)
Dihydrocapsaicin

>  <Synonyms> (3,002)
6,7-Dihydrocapsaicin, 8-Methyl-N-vanillylnonanamide, CCRIS1589

>  <Target> (3,002)
TRP Channel

>  <Form> (3,002)
free base

>  <CAS> (3,002)
19408-84-5

>  <URL> (3,002)
https://www.selleckchem.com/products/dihydrocapsaicin.html

$$$$
S9088 Calycosin-7-O-beta-D-glucoside.cdx
csChFnd80/01132616052D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2125    4.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 10  4  1  0  0  0  0
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M  END
>  <Mol_ID> (3,003)
4528

>  <Formula> (3,003)
C22H22O10

>  <MolWeight> (3,003)
446.40408

>  <Cat> (3,003)
S9088

>  <Name> (3,003)
Calycosin-7-O-beta-D-glucoside

>  <Target> (3,003)
Immunology & Inflammation related

>  <Form> (3,003)
free base

>  <CAS> (3,003)
20633-67-4

>  <URL> (3,003)
https://www.selleckchem.com/products/calycosin-7-o-beta-d-glucoside.html

$$$$
S9090 Corilagin.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,004)
4530

>  <Formula> (3,004)
C27H22O18

>  <MolWeight> (3,004)
634.45278

>  <Cat> (3,004)
S9090

>  <Name> (3,004)
Corilagin

>  <Target> (3,004)
Immunology & Inflammation related,TNF-alpha

>  <Form> (3,004)
free base

>  <CAS> (3,004)
23094-69-1

>  <URL> (3,004)
https://www.selleckchem.com/products/corilagin.html

$$$$
S9091 10-Gingerol.cdx
csChFnd80/01132616052D

 25 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,005)
4531

>  <Formula> (3,005)
C21H34O4

>  <MolWeight> (3,005)
350.49226

>  <Cat> (3,005)
S9091

>  <Name> (3,005)
10-Gingerol

>  <Target> (3,005)
Immunology & Inflammation related

>  <Form> (3,005)
free base

>  <CAS> (3,005)
23513-15-7

>  <URL> (3,005)
https://www.selleckchem.com/products/10-gingerol.html

$$$$
S9093 Nardosinone.cdx
csChFnd80/01132616052D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,006)
4533

>  <Formula> (3,006)
C15H22O3

>  <MolWeight> (3,006)
250.33338

>  <Cat> (3,006)
S9093

>  <Name> (3,006)
Nardosinone

>  <Target> (3,006)
Others

>  <Form> (3,006)
free base

>  <CAS> (3,006)
23720-80-1

>  <URL> (3,006)
https://www.selleckchem.com/products/nardosinone.html

$$$$
S9094 Pogostone.cdx
csChFnd80/01132616052D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.6327    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,007)
4534

>  <Formula> (3,007)
C12H16O4

>  <MolWeight> (3,007)
224.25304

>  <Cat> (3,007)
S9094

>  <Name> (3,007)
Pogostone

>  <Target> (3,007)
Anti-infection

>  <Form> (3,007)
free base

>  <CAS> (3,007)
23800-56-8

>  <URL> (3,007)
https://www.selleckchem.com/products/pogostone.html

$$$$
S9095 Senegenin.cdx
csChFnd80/01132616052D

 40 44  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,008)
4535

>  <Formula> (3,008)
C30H45ClO6

>  <MolWeight> (3,008)
537.1277

>  <Cat> (3,008)
S9095

>  <Name> (3,008)
Senegenin

>  <Synonyms> (3,008)
Tenuigenin

>  <Target> (3,008)
Immunology & Inflammation related

>  <Form> (3,008)
free base

>  <CAS> (3,008)
2469-34-3

>  <URL> (3,008)
https://www.selleckchem.com/products/senegenin.html

$$$$
S9097 Alisol B Acetate.cdx
csChFnd80/01132616052D

 40 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,009)
4536

>  <Formula> (3,009)
C32H50O5

>  <MolWeight> (3,009)
514.7364

>  <Cat> (3,009)
S9097

>  <Name> (3,009)
Alisol B Acetate

>  <Target> (3,009)
Caspase

>  <Form> (3,009)
free base

>  <CAS> (3,009)
26575-95-1

>  <URL> (3,009)
https://www.selleckchem.com/products/alisol-b-acetate.html

$$$$
S9100 Fraxinellone.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (3,010)
4539

>  <Formula> (3,010)
C14H16O3

>  <MolWeight> (3,010)
232.27504

>  <Cat> (3,010)
S9100

>  <Name> (3,010)
Fraxinellone

>  <Target> (3,010)
Immunology & Inflammation related

>  <Form> (3,010)
free base

>  <CAS> (3,010)
28808-62-0

>  <URL> (3,010)
https://www.selleckchem.com/products/fraxinellone.html

$$$$

csChFnd80/01132616052D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,011)
4540

>  <Formula> (3,011)
C20H28O5

>  <MolWeight> (3,011)
348.43332

>  <Cat> (3,011)
S9101

>  <Name> (3,011)
Ingenol

>  <Target> (3,011)
PKC

>  <Form> (3,011)
free base

>  <CAS> (3,011)
30220-46-3

>  <URL> (3,011)
https://www.selleckchem.com/products/ingenol.html

$$$$
S9102 Magnolin.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,012)
4541

>  <Formula> (3,012)
C23H28O7

>  <MolWeight> (3,012)
416.46422

>  <Cat> (3,012)
S9102

>  <Name> (3,012)
Magnolin

>  <Target> (3,012)
ERK

>  <Form> (3,012)
free Base

>  <CAS> (3,012)
31008-18-1

>  <URL> (3,012)
https://www.selleckchem.com/products/magnolin.html

$$$$
S9106 Eleutheroside E.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,013)
4543

>  <Formula> (3,013)
C34H46O18

>  <MolWeight> (3,013)
742.71824

>  <Cat> (3,013)
S9106

>  <Name> (3,013)
Eleutheroside E

>  <Target> (3,013)
Immunology & Inflammation related,NF-¦ÊB

>  <Form> (3,013)
free base

>  <CAS> (3,013)
39432-56-9

>  <URL> (3,013)
https://www.selleckchem.com/products/eleutheroside-e.html

$$$$
S9107 Glycitein.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,014)
4544

>  <Formula> (3,014)
C16H12O5

>  <MolWeight> (3,014)
284.26348

>  <Cat> (3,014)
S9107

>  <Name> (3,014)
Glycitein

>  <Target> (3,014)
ROS

>  <Form> (3,014)
free base

>  <CAS> (3,014)
40957-83-3

>  <URL> (3,014)
https://www.selleckchem.com/products/glycitein.html

$$$$
S9108 Timosaponin A3.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,015)
4545

>  <Formula> (3,015)
C39H64O13

>  <MolWeight> (3,015)
740.91766

>  <Cat> (3,015)
S9108

>  <Name> (3,015)
Timosaponin A3

>  <Synonyms> (3,015)
Filiferin B, AneMarsaponin A3

>  <Target> (3,015)
Others

>  <Form> (3,015)
free base

>  <CAS> (3,015)
41059-79-4

>  <URL> (3,015)
https://www.selleckchem.com/products/timosaponin-a3.html

$$$$
S9110 Morin.cdx
csChFnd80/01132616052D

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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,016)
4547

>  <Formula> (3,016)
C15H10O7

>  <MolWeight> (3,016)
302.2357

>  <Cat> (3,016)
S9110

>  <Name> (3,016)
Morin

>  <Synonyms> (3,016)
Al-Morin, Aurantica, Calico Yellow, Toxylon pomiferum

>  <Target> (3,016)
Others

>  <Form> (3,016)
free base

>  <CAS> (3,016)
480-16-0

>  <URL> (3,016)
https://www.selleckchem.com/products/morin.html

$$$$
S9111 Isorhamnetin.cdx
csChFnd80/01132616052D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6120    6.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287    4.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160    6.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913    6.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    4.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0367    6.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992    8.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873    6.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    8.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0534    4.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    4.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2407    6.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2908    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4781    4.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115    2.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6988    4.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7155    2.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282    0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9362    2.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,017)
4548

>  <Formula> (3,017)
C16H12O7

>  <MolWeight> (3,017)
316.26228

>  <Cat> (3,017)
S9111

>  <Name> (3,017)
Isorhamnetin

>  <Synonyms> (3,017)
3-methylquercetin, 3'-Methoxyquercetin, Isorhamnetol

>  <Target> (3,017)
Tyrosinase

>  <Form> (3,017)
free base

>  <CAS> (3,017)
480-19-3

>  <URL> (3,017)
https://www.selleckchem.com/products/isorhamnetin.html

$$$$
S9112 Kaempferitrin.cdx
csChFnd80/01132616052D

 41 45  0  0  0  0  0  0  0  0999 V2000
   10.9085    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9084    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1209    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6751    2.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6711    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1209    4.9101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1100    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3161    2.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4725    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4725    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6711    6.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1209    6.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3161    0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5187    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3225    7.0159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9231    7.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5169    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488    2.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    6.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3225    8.4059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5350    6.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    8.4038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7294    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    2.1061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1179    9.1062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5349    9.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    9.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    2.8053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1179   10.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203    4.2192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4104    2.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065    4.9131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8327    4.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2165    4.1773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4065    6.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    4.8773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  6  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  1  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 21  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 31 27  1  6  0  0  0
 28 32  1  6  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  1  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  1  0  0  0
 37 40  1  1  0  0  0
 37 38  1  0  0  0  0
 38 41  1  6  0  0  0
M  END
>  <Mol_ID> (3,018)
4549

>  <Formula> (3,018)
C27H30O14

>  <MolWeight> (3,018)
578.5187

>  <Cat> (3,018)
S9112

>  <Name> (3,018)
Kaempferitrin

>  <Synonyms> (3,018)
Lespenefril, Lespedin, Lespenephryl, Kaempferol 3,7-dirhamnoside

>  <Target> (3,018)
Anti-infection,Immunology & Inflammation related

>  <Form> (3,018)
free base

>  <CAS> (3,018)
482-38-2

>  <URL> (3,018)
https://www.selleckchem.com/products/kaempferitrin.html

$$$$
S9113 Ononin.cdx
csChFnd80/01132616052D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 16 13  1  1  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  6  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  1  0  0  0
 23 28  1  1  0  0  0
 23 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  6  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (3,019)
4550

>  <Formula> (3,019)
C22H22O9

>  <MolWeight> (3,019)
430.40468

>  <Cat> (3,019)
S9113

>  <Name> (3,019)
Ononin

>  <Synonyms> (3,019)
Formononetin glucoside, Formononetin 7-O-glucoside

>  <Target> (3,019)
Anti-infection,Immunology & Inflammation related

>  <Form> (3,019)
free base

>  <CAS> (3,019)
486-62-4

>  <URL> (3,019)
https://www.selleckchem.com/products/ononin.html

$$$$
S9114 Polyphyllin I.cdx
csChFnd80/01132616052D

 65 73  0  0  0  0  0  0  0  0999 V2000
   12.1362   10.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362    9.2065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3470    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5648    9.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5648   10.6052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3470   11.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7686    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9865    9.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9865   10.6052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7686   11.3011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2041   11.3011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2041   12.7067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9865   13.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7686   12.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4081   13.4026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6189   12.7067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6189   11.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4081   14.8013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (3,020)
4551

>  <Formula> (3,020)
C44H70O16

>  <MolWeight> (3,020)
855.017

>  <Cat> (3,020)
S9114

>  <Name> (3,020)
Polyphyllin I

>  <Target> (3,020)
JNK

>  <Form> (3,020)
free base

>  <CAS> (3,020)
50773-41-6

>  <URL> (3,020)
https://www.selleckchem.com/products/polyphyllin-i.html

$$$$
S9115 Wogonoside.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (3,021)
4552

>  <Formula> (3,021)
C22H20O11

>  <MolWeight> (3,021)
460.3876

>  <Cat> (3,021)
S9115

>  <Name> (3,021)
Wogonoside

>  <Synonyms> (3,021)
Oroxindin, Wogonin 7-O-glucuronide, Glychionide B

>  <Target> (3,021)
Immunology & Inflammation related

>  <Form> (3,021)
free base

>  <CAS> (3,021)
51059-44-0

>  <URL> (3,021)
https://www.selleckchem.com/products/wogonoside.html

$$$$
S9120 Scutellarein.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (3,022)
4555

>  <Formula> (3,022)
C15H10O6

>  <MolWeight> (3,022)
286.2363

>  <Cat> (3,022)
S9120

>  <Name> (3,022)
Scutellarein

>  <Synonyms> (3,022)
6-Hydroxyapigenin

>  <Target> (3,022)
Antiviral,Immunology & Inflammation related

>  <Form> (3,022)
free base/salt 

>  <CAS> (3,022)
529-53-3

>  <URL> (3,022)
https://www.selleckchem.com/products/scutellarein.html

$$$$
S9122 Tectorigenin.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (3,023)
4557

>  <Formula> (3,023)
C16H12O6

>  <MolWeight> (3,023)
300.26288

>  <Cat> (3,023)
S9122

>  <Name> (3,023)
Tectorigenin

>  <Target> (3,023)
Bacterial,Estrogen/progestogen Receptor

>  <Form> (3,023)
free base

>  <CAS> (3,023)
548-77-6

>  <URL> (3,023)
https://www.selleckchem.com/products/tectorigenin.html

$$$$
S9123 Eriodictyol.cdx
csChFnd80/01132616052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 11  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,024)
4558

>  <Formula> (3,024)
C15H12O6

>  <MolWeight> (3,024)
288.25218

>  <Cat> (3,024)
S9123

>  <Name> (3,024)
Eriodictyol

>  <Target> (3,024)
Immunology & Inflammation related

>  <Form> (3,024)
free base

>  <CAS> (3,024)
552-58-9

>  <URL> (3,024)
https://www.selleckchem.com/products/eriodictyol.html

$$$$
S9125 Apigetrin.cdx
csChFnd80/01132616052D

 31 34  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
  5 11  2  0  0  0  0
 11 12  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 13 19  2  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 21 29  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,025)
4559

>  <Formula> (3,025)
C21H20O10

>  <MolWeight> (3,025)
432.3775

>  <Cat> (3,025)
S9125

>  <Name> (3,025)
Apigetrin

>  <Synonyms> (3,025)
Cosmetin, Cosmosioside, Thalictiin, Cosmosin, Apigenin 7-glucoside

>  <Target> (3,025)
Immunology & Inflammation related

>  <Form> (3,025)
free base

>  <CAS> (3,025)
578-74-5

>  <URL> (3,025)
https://www.selleckchem.com/products/apigetrin.html

$$$$
S9126 Schizandrol B.cdx
csChFnd80/01132616052D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.0896    6.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896    5.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0828    7.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    6.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0828    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105    4.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7186    8.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4939    7.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    8.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233    2.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    3.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604    9.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4838    6.3881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1348    8.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    2.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    5.0255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0218    2.9591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581   10.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  9 15  1  0  0  0  0
  9 13  1  0  0  0  0
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 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  6  0  0  0
 14 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  6  0  0  0
 17 24  1  1  0  0  0
 18 25  1  0  0  0  0
 19 21  1  0  0  0  0
 22 26  1  0  0  0  0
 14 27  1  1  0  0  0
  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
  6 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (3,026)
4560

>  <Formula> (3,026)
C23H28O7

>  <MolWeight> (3,026)
416.46422

>  <Cat> (3,026)
S9126

>  <Name> (3,026)
Schizandrol B

>  <Synonyms> (3,026)
Gomisin A, Besigomsin, Wuweizi alcohol B, Gamma-Schisandrin

>  <Target> (3,026)
Others

>  <Form> (3,026)
free base

>  <CAS> (3,026)
58546-54-6

>  <URL> (3,026)
https://www.selleckchem.com/products/schizandrol-b.html

$$$$
S9127 Carnosol.cdx
csChFnd80/01132616052D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4021    3.6845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5901    4.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004    2.2887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6433    2.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    4.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    3.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5602    5.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971    1.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    1.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3279    1.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0029    3.4232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8022    2.3309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  8 13  1  0  0  0  0
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M  END
>  <Mol_ID> (3,027)
4561

>  <Formula> (3,027)
C20H26O4

>  <MolWeight> (3,027)
330.41804

>  <Cat> (3,027)
S9127

>  <Name> (3,027)
Carnosol

>  <Target> (3,027)
Immunology & Inflammation related

>  <Form> (3,027)
free base

>  <CAS> (3,027)
5957-80-2

>  <URL> (3,027)
https://www.selleckchem.com/products/carnosol.html

$$$$
S9132 Harpagide.cdx
csChFnd80/01132616052D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.8498    5.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    5.2802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2219    2.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4039    3.6012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6163    4.3012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2120    0.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    4.5738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4039    5.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8181    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
  2 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 21  1  0  0  0  0
 15 19  1  0  0  0  0
 13  1  1  1  0  0  0
 21 22  1  1  0  0  0
 15 23  1  1  0  0  0
 14 24  1  1  0  0  0
 21 25  1  6  0  0  0
 19 26  1  1  0  0  0
M  END
>  <Mol_ID> (3,028)
4564

>  <Formula> (3,028)
C15H24O10

>  <MolWeight> (3,028)
364.34506

>  <Cat> (3,028)
S9132

>  <Name> (3,028)
Harpagide

>  <Target> (3,028)
Immunology & Inflammation related

>  <Form> (3,028)
free base

>  <CAS> (3,028)
6926-08-5

>  <URL> (3,028)
https://www.selleckchem.com/products/harpagide.html

$$$$
S9133 Chicoric acid.cdx
csChFnd80/01132616052D

 34 35  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 29  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 31  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (3,029)
4565

>  <Formula> (3,029)
C22H18O12

>  <MolWeight> (3,029)
474.37112

>  <Cat> (3,029)
S9133

>  <Name> (3,029)
Chicoric acid

>  <Synonyms> (3,029)
Dicaffeoyltartaric acid

>  <Target> (3,029)
Others

>  <Form> (3,029)
free base

>  <CAS> (3,029)
70831-56-0

>  <URL> (3,029)
https://www.selleckchem.com/products/chicoric-acid.html

$$$$
S9135 Artemisic acid.cdx
csChFnd80/01132616052D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6390    3.5143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4260    4.2096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6390    2.0934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8293    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    3.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    5.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    1.3944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8293    1.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0423    3.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    6.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    6.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0423    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    7.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    4.9087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    0.6990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 18  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  6  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  6  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
M  END
>  <Mol_ID> (3,030)
4567

>  <Formula> (3,030)
C15H22O2

>  <MolWeight> (3,030)
234.33398

>  <Cat> (3,030)
S9135

>  <Name> (3,030)
Artemisic acid

>  <Synonyms> (3,030)
Artemisinic acid

>  <Target> (3,030)
Bacterial

>  <Form> (3,030)
free base

>  <CAS> (3,030)
80286-58-4

>  <URL> (3,030)
https://www.selleckchem.com/products/artemisic-acid.html

$$$$
S9136 Neochlorogenic acid.cdx
csChFnd80/01132616052D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2119    5.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4202    3.4991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6279    4.1913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6284    5.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    6.3081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5172    7.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251    7.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7028    7.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515    8.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    2.0991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8404    3.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521    4.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2649    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521    5.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4771    4.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    3.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1052    3.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1115    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8992    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6797    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8992    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3239    1.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  6  0  0  0
  3  4  1  0  0  0  0
  3 11  1  1  0  0  0
  4 13  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,031)
4568

>  <Formula> (3,031)
C16H18O9

>  <MolWeight> (3,031)
354.30872

>  <Cat> (3,031)
S9136

>  <Name> (3,031)
Neochlorogenic acid

>  <Synonyms> (3,031)
Neochlorogenate, 5-O-Caffeoylquinic acid

>  <Target> (3,031)
Antiviral,Bacterial,Immunology & Inflammation related

>  <Form> (3,031)
free base

>  <CAS> (3,031)
906-33-2

>  <URL> (3,031)
https://www.selleckchem.com/products/neochlorogenic-acid.html

$$$$
S9137 Erianin.cdx
csChFnd80/01132616052D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
 12  1  1  0  0  0  0
  5  2  1  0  0  0  0
 13  2  1  0  0  0  0
  6  3  2  0  0  0  0
 14  3  1  0  0  0  0
  4  9  1  0  0  0  0
  7  4  2  0  0  0  0
 15  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
 19  7  1  0  0  0  0
  7 10  1  0  0  0  0
 16  8  1  0  0  0  0
  9 11  2  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  0  0  0  0
 17 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 18 16  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,032)
4569

>  <Formula> (3,032)
C18H22O5

>  <MolWeight> (3,032)
318.36428

>  <Cat> (3,032)
S9137

>  <Name> (3,032)
Erianin

>  <Target> (3,032)
IDO/TDO

>  <Form> (3,032)
free base

>  <CAS> (3,032)
95041-90-0

>  <URL> (3,032)
https://www.selleckchem.com/products/erianin.html

$$$$
S9138 Picfeltarraenin IA.cdx
csChFnd80/01132616052D

 57 63  0  0  0  0  0  0  0  0999 V2000
    8.4828    7.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7005    5.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9113    6.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9113    7.6965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7005    8.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1221    5.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3400    6.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3400    7.6965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1221    8.3993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5508    8.3993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5508    9.7980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,033)
4570

>  <Formula> (3,033)
C41H62O13

>  <MolWeight> (3,033)
762.92318

>  <Cat> (3,033)
S9138

>  <Name> (3,033)
Picfeltarraenin IA

>  <Target> (3,033)
AChR,Complement System

>  <Form> (3,033)
free base

>  <CAS> (3,033)
97230-47-2

>  <URL> (3,033)
https://www.selleckchem.com/products/picfeltarraenin-ia.html

$$$$
S9140 Pulegone.cdx
csChFnd80/01132616052D

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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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M  END
>  <Mol_ID> (3,034)
4572

>  <Formula> (3,034)
C10H16O

>  <MolWeight> (3,034)
152.23344

>  <Cat> (3,034)
S9140

>  <Name> (3,034)
Pulegone

>  <Target> (3,034)
TRP Channel

>  <Form> (3,034)
free base

>  <CAS> (3,034)
89-82-7

>  <URL> (3,034)
https://www.selleckchem.com/products/pulegone.html

$$$$
S9141 Berbamine.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,035)
4573

>  <Formula> (3,035)
C37H40N2O6

>  <MolWeight> (3,035)
608.7233

>  <Cat> (3,035)
S9141

>  <Name> (3,035)
Berbamine

>  <Synonyms> (3,035)
BA, BBM

>  <Target> (3,035)
Apoptosis related,Bcr-Abl,CaMK,NF-¦ÊB

>  <Form> (3,035)
free base

>  <CAS> (3,035)
478-61-5

>  <URL> (3,035)
https://www.selleckchem.com/products/berbamine.html

$$$$
S9148 Peiminine.cdx
csChFnd80/01132616052D

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    9.3861    6.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5988    9.1047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1615    4.8281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9116    4.8804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9545    6.8372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  6  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 17 20  1  1  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  6  0  0  0
 21 25  1  1  0  0  0
 22 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  1  0  0  0
 28 29  1  0  0  0  0
  3 32  1  1  0  0  0
  1 33  1  6  0  0  0
  5 34  1  6  0  0  0
 18 35  1  6  0  0  0
 23 36  1  6  0  0  0
 14 37  1  1  0  0  0
  2 38  1  1  0  0  0
  9 39  1  6  0  0  0
M  END
>  <Mol_ID> (3,036)
4577

>  <Formula> (3,036)
C27H43NO3

>  <MolWeight> (3,036)
429.63522

>  <Cat> (3,036)
S9148

>  <Name> (3,036)
Peiminine

>  <Synonyms> (3,036)
Verticinone, Zhebeinone, Raddeanine

>  <Target> (3,036)
Immunology & Inflammation related

>  <Form> (3,036)
free base

>  <CAS> (3,036)
18059-10-4

>  <URL> (3,036)
https://www.selleckchem.com/products/peiminine.html

$$$$
S9150 Daurisoline.cdx
csChFnd80/01132616052D

 45 50  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 31  2  0  0  0  0
 32 30  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 36 41  2  0  0  0  0
 37 40  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  1  0  0  0  0
 41 42  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
>  <Mol_ID> (3,037)
4579

>  <Formula> (3,037)
C37H42N2O6

>  <MolWeight> (3,037)
610.73918

>  <Cat> (3,037)
S9150

>  <Name> (3,037)
Daurisoline

>  <Target> (3,037)
Autophagy

>  <Form> (3,037)
free base

>  <CAS> (3,037)
70553-76-3

>  <URL> (3,037)
https://www.selleckchem.com/products/daurisoline.html

$$$$
S9153 Betulinicaldehyde.cdx
csChFnd80/01132616052D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.1947    3.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    1.9927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    1.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966    4.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042    3.4192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6013    2.0213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8265    1.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8041    4.1223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0291    3.4156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0344    6.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8102    5.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9227    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748    4.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0062    4.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3024    6.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2959    2.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8077    2.7223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762    0.6216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2493    5.5241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2294    4.1126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4356    3.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6696    4.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0467    5.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9664    7.5450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4522    6.2321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6722    5.4970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7542    6.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2038    7.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7898    7.6051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8805    8.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3477    9.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5040    8.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9643    4.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2 36  1  1  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  1  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  6  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 19  1  6  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 16  1  1  0  0  0
 21 11  1  0  0  0  0
 11 12  1  0  0  0  0
 21 17  1  1  0  0  0
 22 18  1  6  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 28  1  0  0  0  0
 28 25  1  1  0  0  0
 25 35  2  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 31 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (3,038)
4582

>  <Formula> (3,038)
C30H48O2

>  <MolWeight> (3,038)
440.70092

>  <Cat> (3,038)
S9153

>  <Name> (3,038)
Betulinicaldehyde

>  <Synonyms> (3,038)
Betulinal, Betunal

>  <Target> (3,038)
Others

>  <Form> (3,038)
free base

>  <CAS> (3,038)
13159-28-9

>  <URL> (3,038)
https://www.selleckchem.com/products/betulinicaldehyde.html

$$$$
S9154 Chelidonine.cdx
csChFnd80/01132616052D

 28 33  0  0  0  0  0  0  0  0999 V2000
    5.7917    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7201    6.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6818    5.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1124    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  1  0  0  0
  7 15  1  0  0  0  0
  7 13  1  0  0  0  0
  8 16  2  0  0  0  0
  9 11  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,039)
4583

>  <Formula> (3,039)
C20H19NO5

>  <MolWeight> (3,039)
353.36856

>  <Cat> (3,039)
S9154

>  <Name> (3,039)
Chelidonine

>  <Synonyms> (3,039)
Stylophorin, Helidonine

>  <Target> (3,039)
AChR

>  <Form> (3,039)
free base

>  <CAS> (3,039)
476-32-4

>  <URL> (3,039)
https://www.selleckchem.com/products/chelidonine.html

$$$$
S9159 Momordin Ic.cdx
csChFnd80/01132616052D

 59 65  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,040)
4585

>  <Formula> (3,040)
C41H64O13

>  <MolWeight> (3,040)
764.93906

>  <Cat> (3,040)
S9159

>  <Name> (3,040)
momordin-Ic

>  <Target> (3,040)
SUMO

>  <Form> (3,040)
free base

>  <CAS> (3,040)
96990-18-0

>  <URL> (3,040)
https://www.selleckchem.com/products/momordin-ic.html

$$$$
S9160 Ziyu-glycoside I.cdx
csChFnd80/01132616052D

 57 63  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,041)
4586

>  <Formula> (3,041)
C41H66O13

>  <MolWeight> (3,041)
766.95494

>  <Cat> (3,041)
S9160

>  <Name> (3,041)
Ziyu-glycoside I

>  <Target> (3,041)
Others

>  <Form> (3,041)
free base

>  <CAS> (3,041)
35286-58-9

>  <URL> (3,041)
https://www.selleckchem.com/products/ziyu-glycoside-i.html

$$$$
S9162 Rubimaillin.cdx
csChFnd80/01132616052D

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  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
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 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,042)
4587

>  <Formula> (3,042)
C17H16O4

>  <MolWeight> (3,042)
284.30654

>  <Cat> (3,042)
S9162

>  <Name> (3,042)
Rubimaillin

>  <Synonyms> (3,042)
Mollugin

>  <Target> (3,042)
Acyltransferase

>  <Form> (3,042)
free base

>  <CAS> (3,042)
55481-88-4

>  <URL> (3,042)
https://www.selleckchem.com/products/rubimaillin.html

$$$$
S9163 Rhapontigenin.cdx
csChFnd80/01132616052D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,043)
4588

>  <Formula> (3,043)
C15H14O4

>  <MolWeight> (3,043)
258.26926

>  <Cat> (3,043)
S9163

>  <Name> (3,043)
Rhapontigenin

>  <Synonyms> (3,043)
Protigenin

>  <Target> (3,043)
P450 (e.g. CYP17)

>  <Form> (3,043)
free base

>  <CAS> (3,043)
500-65-2

>  <URL> (3,043)
https://www.selleckchem.com/products/rhapontigenin.html

$$$$
S9164 Curdione.cdx
csChFnd80/01132616052D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034    0.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034    3.5511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4144    2.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085    1.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    0.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8227    1.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    2.8383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6208    3.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0751    0.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4007    4.3075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888    5.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4007    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3414    2.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0751    5.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
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  1  2  1  0  0  0  0
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  3  6  2  0  0  0  0
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  5  4  1  0  0  0  0
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 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,044)
4589

>  <Formula> (3,044)
C15H24O2

>  <MolWeight> (3,044)
236.34986

>  <Cat> (3,044)
S9164

>  <Name> (3,044)
Curdione

>  <Target> (3,044)
Others

>  <Form> (3,044)
free base

>  <CAS> (3,044)
13657-68-6

>  <URL> (3,044)
https://www.selleckchem.com/products/curdione.html

$$$$
S9166 Griffonilide.cdx
csChFnd80/01132616052D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4368    3.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5694    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9282    3.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  6  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  2  0  0  0  0
  7  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 10  4  2  0  0  0  0
  5 11  1  6  0  0  0
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  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (3,045)
4590

>  <Formula> (3,045)
C8H8O4

>  <MolWeight> (3,045)
168.14672

>  <Cat> (3,045)
S9166

>  <Name> (3,045)
Griffonilide

>  <Target> (3,045)
Others

>  <Form> (3,045)
free base

>  <CAS> (3,045)
61371-55-9

>  <URL> (3,045)
https://www.selleckchem.com/products/griffonilide.html

$$$$
S9167 Columbin.cdx
csChFnd80/01132616052D

 29 33  0  0  0  0  0  0  0  0999 V2000
    7.0884    4.2054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2998    3.5037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8769    3.5037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1189    5.6130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5113    4.1879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2998    2.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2890    2.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8769    2.0918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6655    4.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8769    4.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2998    6.3147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,046)
4591

>  <Formula> (3,046)
C20H22O6

>  <MolWeight> (3,046)
358.38508

>  <Cat> (3,046)
S9167

>  <Name> (3,046)
Columbin

>  <Target> (3,046)
Immunology & Inflammation related

>  <Form> (3,046)
free base

>  <CAS> (3,046)
546-97-4

>  <URL> (3,046)
https://www.selleckchem.com/products/columbin.html

$$$$
S9178 Sinapine thiocyanate.cdx
csChFnd80/01132616052D

 25 24  0  0  0  0  0  0  0  0999 V2000
   10.8975    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1100    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3224    4.9032    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.5348    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6851    4.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2602    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4727    6.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 18 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,047)
4599

>  <Formula> (3,047)
C17H24N2O5S

>  <MolWeight> (3,047)
368.44786

>  <Cat> (3,047)
S9178

>  <Name> (3,047)
Sinapine thiocyanate

>  <Target> (3,047)
Others

>  <Form> (3,047)
free base

>  <CAS> (3,047)
7431-77-8

>  <URL> (3,047)
https://www.selleckchem.com/products/sinapine-thiocyanate.html

$$$$
S9180 Tussilagone.cdx
csChFnd80/01132616052D

 31 32  0  0  0  0  0  0  0  0999 V2000
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   11.1618    3.5171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.1048    1.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,048)
4601

>  <Formula> (3,048)
C23H34O5

>  <MolWeight> (3,048)
390.51306

>  <Cat> (3,048)
S9180

>  <Name> (3,048)
Tussilagone

>  <Target> (3,048)
Immunology & Inflammation related

>  <Form> (3,048)
free base

>  <CAS> (3,048)
104012-37-5

>  <URL> (3,048)
https://www.selleckchem.com/products/tussilagone.html

$$$$
S9181 Periplocin.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,049)
4602

>  <Formula> (3,049)
C36H56O13

>  <MolWeight> (3,049)
696.82204

>  <Cat> (3,049)
S9181

>  <Name> (3,049)
Periplocin

>  <Synonyms> (3,049)
Periplocoside

>  <Target> (3,049)
ATPase

>  <Form> (3,049)
free base

>  <CAS> (3,049)
13137-64-9

>  <URL> (3,049)
https://www.selleckchem.com/products/periplocin.html

$$$$
S9182 Crebanine.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,050)
4603

>  <Formula> (3,050)
C20H21NO4

>  <MolWeight> (3,050)
339.38504

>  <Cat> (3,050)
S9182

>  <Name> (3,050)
Crebanine

>  <Target> (3,050)
Apoptosis related

>  <Form> (3,050)
free base

>  <CAS> (3,050)
25127-29-1

>  <URL> (3,050)
https://www.selleckchem.com/products/crebanine.html

$$$$
S9183 Ruscogenin.cdx
csChFnd80/01132616052D

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 20 24  1  0  0  0  0
 20 25  1  1  0  0  0
 21 23  2  0  0  0  0
 22 26  1  1  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 27 30  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
M  END
>  <Mol_ID> (3,051)
4604

>  <Formula> (3,051)
C27H42O4

>  <MolWeight> (3,051)
430.61998

>  <Cat> (3,051)
S9183

>  <Name> (3,051)
Ruscogenin

>  <Target> (3,051)
Immunology & Inflammation related

>  <Form> (3,051)
free base

>  <CAS> (3,051)
472-11-7

>  <URL> (3,051)
https://www.selleckchem.com/products/ruscogenin.html

$$$$
S9184 Forsythoside B.cdx
csChFnd80/01132616052D

 53 57  0  0  0  0  0  0  0  0999 V2000
    9.6983    7.7016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6983    6.3013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9107    5.6012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1229    6.3013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1229    7.7016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9107    8.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3352    8.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5476    7.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7597    8.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9721    7.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9721    6.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1908    5.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    6.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    7.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1908    8.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6155    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6155    8.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9107    4.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4860    8.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3352    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4860    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6983    3.5007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4860    4.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    3.5007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2738    2.1004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4860    1.4003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6983    2.1004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2738    6.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    5.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    6.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    5.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4860    9.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    7.7016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    6.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4860    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9107    1.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    1.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6983   10.5022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9754    9.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9155   10.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153   12.1814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8474   11.8962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5702   12.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153   13.5817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8102   12.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7825   11.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
  5  7  1  1  0  0  0
  3 18  1  1  0  0  0
  1 19  1  1  0  0  0
  4 20  1  6  0  0  0
  2 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 28 21  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 19 32  1  0  0  0  0
 28 33  2  0  0  0  0
 31 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 31  1  0  0  0  0
 36 39  1  0  0  0  0
 35 40  1  0  0  0  0
 22 18  1  1  0  0  0
 27 42  1  6  0  0  0
 25 43  1  1  0  0  0
 26 41  1  6  0  0  0
 24 44  1  6  0  0  0
 45 32  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 45  1  0  0  0  0
 48 50  1  1  0  0  0
 48 51  1  6  0  0  0
 49 52  1  6  0  0  0
 50 53  1  0  0  0  0
M  END
>  <Mol_ID> (3,052)
4605

>  <Formula> (3,052)
C34H44O19

>  <MolWeight> (3,052)
756.70176

>  <Cat> (3,052)
S9184

>  <Name> (3,052)
Forsythoside B

>  <Target> (3,052)
Immunology & Inflammation related,Interleukins,I¦ÊB/IKK,NF-¦ÊB,TNF-alpha

>  <Form> (3,052)
free base

>  <CAS> (3,052)
81525-13-5

>  <URL> (3,052)
https://www.selleckchem.com/products/forsythoside-b.html

$$$$
S9185 Nitidine Chloride.cdx
csChFnd80/01132616052D

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.0570    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2956    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0570    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    4.2102    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.2956    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4927    2.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0570    4.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6214    4.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4927    4.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7209    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7209    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9440    2.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8534    2.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9440    4.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9440    0.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    0.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1149    4.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0787    6.1886    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 12  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,053)
4606

>  <Formula> (3,053)
C21H18ClNO4

>  <MolWeight> (3,053)
383.82492

>  <Cat> (3,053)
S9185

>  <Name> (3,053)
Nitidine Chloride

>  <Target> (3,053)
Anti-infection

>  <Form> (3,053)
free base

>  <CAS> (3,053)
13063-04-2

>  <URL> (3,053)
https://www.selleckchem.com/products/nitidine-chloride.html

$$$$
S9189 Oroxin A.cdx
csChFnd80/01132616052D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.4869    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2123    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 21 29  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,054)
4609

>  <Formula> (3,054)
C21H20O10

>  <MolWeight> (3,054)
432.3775

>  <Cat> (3,054)
S9189

>  <Name> (3,054)
Oroxin A

>  <Synonyms> (3,054)
Baicalein 7-O-glucoside

>  <Target> (3,054)
PPAR

>  <Form> (3,054)
free base

>  <CAS> (3,054)
57396-78-8

>  <URL> (3,054)
https://www.selleckchem.com/products/oroxin-a.html

$$$$
S9190 Oroxin B.cdx
csChFnd80/01132616052D

 42 46  0  0  0  0  0  0  0  0999 V2000
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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  7 17  2  0  0  0  0
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 25 29  1  1  0  0  0
  2 30  1  0  0  0  0
 26 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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M  END
>  <Mol_ID> (3,055)
4610

>  <Formula> (3,055)
C27H30O15

>  <MolWeight> (3,055)
594.5181

>  <Cat> (3,055)
S9190

>  <Name> (3,055)
Oroxin B

>  <Synonyms> (3,055)
Hypocretin-2

>  <Target> (3,055)
Akt,Apoptosis related,COX,PI3K,PTEN

>  <Form> (3,055)
free base

>  <CAS> (3,055)
114482-86-9

>  <URL> (3,055)
https://www.selleckchem.com/products/oroxin-b.html

$$$$
S9192 Vitexin.cdx
csChFnd80/01132616052D

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    4.7594    6.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5572    8.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1454    6.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 20  1  6  0  0  0
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M  END
>  <Mol_ID> (3,056)
4611

>  <Formula> (3,056)
C21H20O10

>  <MolWeight> (3,056)
432.3775

>  <Cat> (3,056)
S9192

>  <Name> (3,056)
Vitexin

>  <Synonyms> (3,056)
Apigenin-8-C-glucoside

>  <Target> (3,056)
Others

>  <Form> (3,056)
free base

>  <CAS> (3,056)
3681-93-4

>  <URL> (3,056)
https://www.selleckchem.com/products/vitexin.html

$$$$
S9204 Oroxylin A.cdx
csChFnd80/01132616052D

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  1  3  1  0  0  0  0
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  2  6  1  0  0  0  0
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  4 10  2  0  0  0  0
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M  END
>  <Mol_ID> (3,057)
4616

>  <Formula> (3,057)
C16H12O5

>  <MolWeight> (3,057)
284.26348

>  <Cat> (3,057)
S9204

>  <Name> (3,057)
Oroxylin A

>  <Synonyms> (3,057)
6-Methoxybaicalein

>  <Target> (3,057)
Immunology & Inflammation related

>  <Form> (3,057)
free base

>  <CAS> (3,057)
480-11-5

>  <URL> (3,057)
https://www.selleckchem.com/products/oroxylin-a.html

$$$$
S9205 Hydroxygenkwanin.cdx
csChFnd80/01132616052D

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    6.0563    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,058)
4617

>  <Formula> (3,058)
C16H12O6

>  <MolWeight> (3,058)
300.26288

>  <Cat> (3,058)
S9205

>  <Name> (3,058)
Hydroxygenkwanin

>  <Synonyms> (3,058)
7-O-Methylluteolin

>  <Target> (3,058)
Antioxidant

>  <Form> (3,058)
free base

>  <CAS> (3,058)
20243-59-8

>  <URL> (3,058)
https://www.selleckchem.com/products/hydroxygenkwanin.html

$$$$
S9211 Eriocitrin.cdx
csChFnd80/01132616052D

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    0.0000    8.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4823   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9040    7.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9040   10.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
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  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  6  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 14  1  1  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  6  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  6  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  6  0  0  0
 38 41  1  6  0  0  0
 38 39  1  0  0  0  0
 39 42  1  1  0  0  0
M  END
>  <Mol_ID> (3,059)
4619

>  <Formula> (3,059)
C27H32O15

>  <MolWeight> (3,059)
596.53398

>  <Cat> (3,059)
S9211

>  <Name> (3,059)
Eriocitrin

>  <Synonyms> (3,059)
eriodictyol 7-rutinoside, Eriodictyol glycoside, Eriodictioside

>  <Target> (3,059)
Others

>  <Form> (3,059)
free base

>  <CAS> (3,059)
13463-28-0

>  <URL> (3,059)
https://www.selleckchem.com/products/eriocitrin.html

$$$$
S9217 Complanatuside.cdx
csChFnd80/01132616052D

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   10.9117    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2744    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6371    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4246    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  1  0  0  0  0
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  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
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 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 33 34  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 44  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 44  2  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (3,060)
4621

>  <Formula> (3,060)
C28H32O16

>  <MolWeight> (3,060)
624.54408

>  <Cat> (3,060)
S9217

>  <Name> (3,060)
Complanatuside

>  <Target> (3,060)
Others

>  <Form> (3,060)
free base

>  <CAS> (3,060)
116183-66-5

>  <URL> (3,060)
https://www.selleckchem.com/products/complanatuside.html

$$$$
S9221 Ferulaldehyde.cdx
csChFnd80/01132616052D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6349    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    2.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    4.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466    4.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    4.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    0.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2714    4.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4805    4.2107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,061)
4625

>  <Formula> (3,061)
C10H10O3

>  <MolWeight> (3,061)
178.1846

>  <Cat> (3,061)
S9221

>  <Name> (3,061)
Ferulaldehyde

>  <Synonyms> (3,061)
Coniferaldehyde, Ferulyl aldehyde

>  <Target> (3,061)
Heme Oxygenase

>  <Form> (3,061)
free base

>  <CAS> (3,061)
458-36-6

>  <URL> (3,061)
https://www.selleckchem.com/products/ferulaldehyde.html

$$$$
S9224 Dehydroandrographolide Succinate.cdx
csChFnd80/01132616052D

 39 41  0  0  0  0  0  0  0  0999 V2000
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    8.4870   10.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.1167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    8.7167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    8.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.8167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119   12.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   12.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   14.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2570   15.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244   16.4711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 20  1  6  0  0  0
 23  1  1  0  0  0  0
  1  4  1  0  0  0  0
 24  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3 18  1  6  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  2  0  0  0  0
  8  9  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 15 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 34  1  0  0  0  0
 22 37  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 26 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  0  0  0  0
 29 31  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (3,062)
4628

>  <Formula> (3,062)
C28H36O10

>  <MolWeight> (3,062)
532.57944

>  <Cat> (3,062)
S9224

>  <Name> (3,062)
Dehydroandrographolide Succinate

>  <Target> (3,062)
Antiviral,Bacterial

>  <Form> (3,062)
free base

>  <CAS> (3,062)
786593-06-4

>  <URL> (3,062)
https://www.selleckchem.com/products/dehydroandrographolide-succinate.html

$$$$

csChFnd80/01132616052D

 21 24  0  0  0  0  0  0  0  0999 V2000
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    2.4248    6.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    7.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267    8.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Name> (3,063)
Indirubin-3'-monoxime

>  <Synonyms> (3,063)
Indirubin-3'-oxime

>  <Target> (3,063)
CDK

>  <Form> (3,063)
Free Base

>  <CAS> (3,063)
160807-49-8

>  <URL> (3,063)
http://www.selleck.cn/products/indirubin-3-monoxime.html

$$$$
S9225 Santalol.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (3,064)
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>  <Formula> (3,064)
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S9225

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Santalol

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Immunology & Inflammation related

>  <Form> (3,064)
free base

>  <CAS> (3,064)
11031-45-1

>  <URL> (3,064)
https://www.selleckchem.com/products/santalol.html

$$$$
S9226 Steviolbioside.cdx
csChFnd80/01132616052D

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>  <Formula> (3,065)
C32H50O13

>  <MolWeight> (3,065)
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>  <Cat> (3,065)
S9226

>  <Name> (3,065)
Steviolbioside

>  <Synonyms> (3,065)
CCRIS-6025

>  <Target> (3,065)
Bacterial

>  <Form> (3,065)
free base

>  <CAS> (3,065)
41093-60-1

>  <URL> (3,065)
https://www.selleckchem.com/products/steviolbioside.html

$$$$
S9228 Schisandrin C.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (3,066)
4634

>  <Formula> (3,066)
C22H24O6

>  <MolWeight> (3,066)
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>  <Cat> (3,066)
S9228

>  <Name> (3,066)
Schisandrin C

>  <Target> (3,066)
Immunology & Inflammation related

>  <Form> (3,066)
free base

>  <CAS> (3,066)
61301-33-5

>  <URL> (3,066)
https://www.selleckchem.com/products/schisandrin-c.html

$$$$
S9230 Vaccarin.cdx
csChFnd80/01132616052D

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 26 30  1  6  0  0  0
 31 30  1  1  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 36 31  1  0  0  0  0
 35 37  1  1  0  0  0
 28 38  1  0  0  0  0
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M  END
>  <Mol_ID> (3,067)
4636

>  <Formula> (3,067)
C32H38O19

>  <MolWeight> (3,067)
726.63272

>  <Cat> (3,067)
S9230

>  <Name> (3,067)
Vaccarin

>  <Target> (3,067)
Others

>  <Form> (3,067)
free base

>  <CAS> (3,067)
53452-16-7

>  <URL> (3,067)
https://www.selleckchem.com/products/vaccarin.html

$$$$
S9234 Schaftoside.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,068)
4639

>  <Formula> (3,068)
C26H28O14

>  <MolWeight> (3,068)
564.49212

>  <Cat> (3,068)
S9234

>  <Name> (3,068)
Schaftoside

>  <Target> (3,068)
Lipase,MyD88,TLR

>  <Form> (3,068)
free base

>  <CAS> (3,068)
51938-32-0

>  <URL> (3,068)
https://www.selleckchem.com/products/schaftoside.html

$$$$
S9240 Isofraxidin.cdx
csChFnd80/01132616052D

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    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  2  5  1  0  0  0  0
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M  END
>  <Mol_ID> (3,069)
4643

>  <Formula> (3,069)
C11H10O5

>  <MolWeight> (3,069)
222.1941

>  <Cat> (3,069)
S9240

>  <Name> (3,069)
Isofraxidin

>  <Synonyms> (3,069)
6,8-Dimethoxyumbelliferone

>  <Target> (3,069)
Immunology & Inflammation related

>  <Form> (3,069)
free base

>  <CAS> (3,069)
486-21-5

>  <URL> (3,069)
https://www.selleckchem.com/products/isofraxidin.html

$$$$
S9243 Protosappanin B.cdx
csChFnd80/01132616052D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,070)
4646

>  <Formula> (3,070)
C16H16O6

>  <MolWeight> (3,070)
304.29464

>  <Cat> (3,070)
S9243

>  <Name> (3,070)
Protosappanin B

>  <Synonyms> (3,070)
FT-0689654, Q-100961

>  <Target> (3,070)
Immunology & Inflammation related

>  <Form> (3,070)
free base

>  <CAS> (3,070)
102036-29-3

>  <URL> (3,070)
https://www.selleckchem.com/products/protosappanin-b.html

$$$$
S9248 Homoorientin.cdx
csChFnd80/01132616052D

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    8.4503    2.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    5.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6475    5.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8621    6.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0424    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8621    7.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2577    6.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0755    8.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2577    7.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4718    5.6319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4928    8.4603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  2  0  0  0  0
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  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
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  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
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  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  1  0  0  0
 12 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
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 16 22  1  6  0  0  0
 17 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (3,071)
4648

>  <Formula> (3,071)
C21H20O11

>  <MolWeight> (3,071)
448.3769

>  <Cat> (3,071)
S9248

>  <Name> (3,071)
Homoorientin

>  <Synonyms> (3,071)
Isoorientin, Luteolin-6-C-glucoside

>  <Target> (3,071)
Immunology & Inflammation related

>  <Form> (3,071)
free Base

>  <CAS> (3,071)
4261-42-1

>  <URL> (3,071)
https://www.selleckchem.com/products/homoorientin.html

$$$$
S9249 Securinine.cdx
csChFnd80/01132616052D

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    3.3817    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3442    5.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8078    4.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2154    1.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3442    6.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    2.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  6  1  0  0  0  0
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 10  2  1  0  0  0  0
 11  7  1  0  0  0  0
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  7  3  1  0  0  0  0
  9  8  1  0  0  0  0
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  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
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  1  5  1  6  0  0  0
  6  1  1  0  0  0  0
  7  5  1  6  0  0  0
M  END
>  <Mol_ID> (3,072)
4649

>  <Formula> (3,072)
C13H15NO2

>  <MolWeight> (3,072)
217.2637

>  <Cat> (3,072)
S9249

>  <Name> (3,072)
Securinine

>  <Target> (3,072)
GABA Receptor

>  <Form> (3,072)
free base

>  <CAS> (3,072)
5610-40-2

>  <URL> (3,072)
https://www.selleckchem.com/products/securinine.html

$$$$
S9250 Isosilybin.cdx
csChFnd80/01132616052D

 35 39  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  1  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 26 28  1  0  0  0  0
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 29 32  2  0  0  0  0
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M  END
>  <Mol_ID> (3,073)
4650

>  <Formula> (3,073)
C25H22O10

>  <MolWeight> (3,073)
482.43618

>  <Cat> (3,073)
S9250

>  <Name> (3,073)
Isosilybin

>  <Synonyms> (3,073)
Silymarin, Isosilybinin, Q-100795

>  <Target> (3,073)
P450 (e.g. CYP17)

>  <Form> (3,073)
free base

>  <CAS> (3,073)
72581-71-6

>  <URL> (3,073)
https://www.selleckchem.com/products/isosilybin.html

$$$$
S9251 Oxypeucedanin.cdx
csChFnd80/01132616052D

 21 24  0  0  0  0  0  0  0  0999 V2000
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    4.5664    8.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3442    6.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9919    6.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448    6.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448    8.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8227    6.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (3,074)
4651

>  <Formula> (3,074)
C16H14O5

>  <MolWeight> (3,074)
286.27936

>  <Cat> (3,074)
S9251

>  <Name> (3,074)
Oxypeucedanin

>  <Target> (3,074)
Potassium Channel

>  <Form> (3,074)
free base

>  <CAS> (3,074)
737-52-0

>  <URL> (3,074)
https://www.selleckchem.com/products/oxypeucedanin.html

$$$$
S9258 (+)-Isocorynoline.cdx
csChFnd80/01132616052D

 26 29  0  0  0  0  0  0  0  0999 V2000
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    6.0703    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8522    5.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0699    2.0869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2854    4.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    4.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0708    6.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
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  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
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  6 13  1  0  0  0  0
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  7 15  1  0  0  0  0
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  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 13  2  0  0  0  0
 10 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 14 20  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 22  1  0  0  0  0
 18 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,075)
4657

>  <Formula> (3,075)
C20H23NO4

>  <MolWeight> (3,075)
341.40092

>  <Cat> (3,075)
S9258

>  <Name> (3,075)
(+)-Isocorynoline

>  <Target> (3,075)
5-HT Receptor

>  <Form> (3,075)
free base

>  <CAS> (3,075)
475-67-2

>  <URL> (3,075)
https://www.selleckchem.com/products/isocorynoline.html

$$$$
S9265 7-Epitaxol.cdx
csChFnd80/01132616052D

 64 70  0  0  0  0  0  0  0  0999 V2000
   14.3482    4.8925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,076)
4661

>  <Formula> (3,076)
C47H51NO14

>  <MolWeight> (3,076)
853.90614

>  <Cat> (3,076)
S9265

>  <Name> (3,076)
7-Epitaxol

>  <Synonyms> (3,076)
7-Epipaclitaxel

>  <Target> (3,076)
Others

>  <Form> (3,076)
free base/salt 

>  <CAS> (3,076)
105454-04-4

>  <URL> (3,076)
https://www.selleckchem.com/products/7-epitaxol.html

$$$$
S9270 Dracohodin perochlorate.cdx
csChFnd80/01132616052D

 25 26  0  0  0  0  0  0  0  0999 V2000
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  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  2  0  0  0  0
  5  1  2  0  0  0  0
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 13  6  2  0  0  0  0
  8  7  2  0  0  0  0
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  9  8  1  0  0  0  0
 14  8  1  0  0  0  0
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 10  9  2  0  0  0  0
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 11 12  2  0  0  0  0
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M  END
>  <Mol_ID> (3,077)
4663

>  <Formula> (3,077)
C17H15ClO7

>  <MolWeight> (3,077)
366.7498

>  <Cat> (3,077)
S9270

>  <Name> (3,077)
Dracohodin perochlorate

>  <Target> (3,077)
Others

>  <Form> (3,077)
free base

>  <CAS> (3,077)
125536-25-6

>  <URL> (3,077)
https://www.selleckchem.com/products/dracohodin-perochlorate.html

$$$$
S9272 Koumine.cdx
csChFnd80/01132616052D

 24 29  0  0  0  0  0  0  0  0999 V2000
    6.0424    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  2  0  0  0  0
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 10  3  1  0  0  0  0
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 18 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,078)
4664

>  <Formula> (3,078)
C20H22N2O

>  <MolWeight> (3,078)
306.40148

>  <Cat> (3,078)
S9272

>  <Name> (3,078)
Koumine

>  <Target> (3,078)
Immunology & Inflammation related

>  <Form> (3,078)
free base

>  <CAS> (3,078)
1358-76-5

>  <URL> (3,078)
https://www.selleckchem.com/products/koumine.html

$$$$
S9275 Isoguanosine.cdx
csChFnd80/01132616052D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6385    5.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9710    7.4936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  9 14  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  6  0  0  0
 15 18  1  1  0  0  0
 15 16  1  0  0  0  0
 16 19  1  6  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,079)
4666

>  <Formula> (3,079)
C10H13N5O5

>  <MolWeight> (3,079)
283.24072

>  <Cat> (3,079)
S9275

>  <Name> (3,079)
Isoguanosine

>  <Synonyms> (3,079)
Crotonoside

>  <Target> (3,079)
FLT3,HDAC

>  <Form> (3,079)
free base

>  <CAS> (3,079)
1818-71-9

>  <URL> (3,079)
https://www.selleckchem.com/products/isoguanosine.html

$$$$

csChFnd80/01132616052D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6793    1.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4678    2.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745    3.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6792    4.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8906    3.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964    2.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1088    1.8837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3882    2.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3234    1.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6216    0.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2528    0.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8310    1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    1.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6187    3.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380    3.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0504    3.9894    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7502    2.7774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502    5.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  1  1  0  0  0  0
  1  2  1  0  0  0  0
 19  3  2  0  0  0  0
  3 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 16 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 23 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (3,080)
4667

>  <Formula> (3,080)
C19H21N3O2S

>  <MolWeight> (3,080)
355.45394

>  <Cat> (3,080)
S2070

>  <Name> (3,080)
ISCK03

>  <Synonyms> (3,080)
N-(4-imidazol-1-yl phenyl)sulfonamide

>  <Target> (3,080)
c-Kit

>  <Form> (3,080)
Free Base

>  <CAS> (3,080)
945526-43-2

>  <URL> (3,080)
http://www.selleck.cn/products/isck03.html

$$$$
S9276 Alisol B.cdx
csChFnd80/01132616052D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.3050    5.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725    3.3469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3050    4.0383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8584    7.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6861    6.7739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9637    6.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    4.0383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6126    5.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    3.3469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0725    6.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    5.4363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6526    1.9190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3484    6.5184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6126    3.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725    1.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4395    4.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0335    7.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4500    4.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3863    7.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4651    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725    4.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    3.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    6.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3201    2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5049    4.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8824    5.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    4.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6526    0.4760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1651    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1559    8.0697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3316    6.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  8  1  2  0  0  0  0
 10  1  1  0  0  0  0
  2  3  1  0  0  0  0
 15  2  1  0  0  0  0
  2 24  1  6  0  0  0
  7  2  1  0  0  0  0
 14  3  1  0  0  0  0
  3 27  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  5  1  0  0  0  0
 28  6  1  0  0  0  0
  7 11  1  0  0  0  0
  9  7  1  0  0  0  0
  7 33  1  1  0  0  0
 16  8  1  0  0  0  0
 17  8  1  0  0  0  0
 12  9  1  0  0  0  0
 18  9  1  0  0  0  0
  9 30  1  1  0  0  0
 11 10  1  0  0  0  0
 11 26  1  1  0  0  0
 20 12  1  0  0  0  0
 12 32  1  6  0  0  0
 12 21  1  0  0  0  0
 13 19  1  0  0  0  0
 13 29  1  1  0  0  0
 16 14  1  0  0  0  0
 21 15  1  0  0  0  0
 19 17  1  0  0  0  0
 17 31  1  6  0  0  0
 25 18  1  0  0  0  0
 22 20  1  0  0  0  0
 22 25  1  0  0  0  0
 23 22  2  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
  5 36  1  6  0  0  0
  6 37  1  0  0  0  0
M  END
>  <Mol_ID> (3,081)
4668

>  <Formula> (3,081)
C30H48O4

>  <MolWeight> (3,081)
472.69972

>  <Cat> (3,081)
S9276

>  <Name> (3,081)
Alisol B

>  <Target> (3,081)
Bcl-2,Caspase

>  <Form> (3,081)
free base

>  <CAS> (3,081)
18649-93-9

>  <URL> (3,081)
https://www.selleckchem.com/products/alisol-b.html

$$$$
S9277 Alisol A.cdx
csChFnd80/01132616052D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.3046    5.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    3.3742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3046    4.0562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6433    3.3742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8637    4.0742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6866    5.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    1.9563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4229    1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    6.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8637    5.5099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0841    1.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6686    3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    4.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024    1.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4403    4.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2250    7.1611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8325    6.3714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8637    1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4504    6.2098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.6940    5.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3529    7.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1556    3.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9144    5.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6839    4.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  1  2  0  0  0  0
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  2  3  1  0  0  0  0
 11  2  1  0  0  0  0
  2 24  1  6  0  0  0
  5  2  1  0  0  0  0
 12  3  1  0  0  0  0
  3 27  1  1  0  0  0
  4  5  1  0  0  0  0
  7  4  1  0  0  0  0
 13  4  1  0  0  0  0
  4 25  1  1  0  0  0
  5 10  1  0  0  0  0
  5 35  1  1  0  0  0
 15  6  1  0  0  0  0
 16  6  1  0  0  0  0
  8  7  1  0  0  0  0
  7 36  1  6  0  0  0
  7 18  1  0  0  0  0
 31  8  1  0  0  0  0
 32  8  1  0  0  0  0
  8 14  1  0  0  0  0
 10  9  1  0  0  0  0
 10 26  1  1  0  0  0
 18 11  1  0  0  0  0
 15 12  1  0  0  0  0
 22 13  1  0  0  0  0
 14 22  1  0  0  0  0
 23 14  2  0  0  0  0
 20 16  1  0  0  0  0
 16 33  1  6  0  0  0
 17 19  1  0  0  0  0
 21 17  1  0  0  0  0
 17 28  1  1  0  0  0
 19 20  1  0  0  0  0
 19 29  1  1  0  0  0
 30 21  1  0  0  0  0
 34 21  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
>  <Mol_ID> (3,082)
4669

>  <Formula> (3,082)
C30H50O5

>  <MolWeight> (3,082)
490.715

>  <Cat> (3,082)
S9277

>  <Name> (3,082)
Alisol A

>  <Target> (3,082)
Others

>  <Form> (3,082)
free base

>  <CAS> (3,082)
19885-10-0

>  <URL> (3,082)
https://www.selleckchem.com/products/alisol-a.html

$$$$
S9280 Demethoxycurcumin.cdx
csChFnd80/01132616052D

 25 26  0  0  0  0  0  0  0  0999 V2000
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,083)
4671

>  <Formula> (3,083)
C20H18O5

>  <MolWeight> (3,083)
338.35392

>  <Cat> (3,083)
S9280

>  <Name> (3,083)
Demethoxycurcumin

>  <Target> (3,083)
Immunology & Inflammation related

>  <Form> (3,083)
free base

>  <CAS> (3,083)
22608-11-3

>  <URL> (3,083)
https://www.selleckchem.com/products/demethoxycurcumin.html

$$$$
S9284 Aloesin.cdx
csChFnd80/01132616052D

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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 24  1  0  0  0  0
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M  END
>  <Mol_ID> (3,084)
4675

>  <Formula> (3,084)
C19H22O9

>  <MolWeight> (3,084)
394.37258

>  <Cat> (3,084)
S9284

>  <Name> (3,084)
Aloesin

>  <Synonyms> (3,084)
Aloe resin B

>  <Target> (3,084)
Tyrosinase

>  <Form> (3,084)
free base

>  <CAS> (3,084)
30861-27-9

>  <URL> (3,084)
https://www.selleckchem.com/products/aloesin.html

$$$$
S9285 Fargesin.cdx
csChFnd80/01132616052D

 29 33  0  0  0  0  0  0  0  0999 V2000
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 10  2  1  0  0  0  0
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  6  3  1  0  0  0  0
  3  8  1  1  0  0  0
  4  7  1  6  0  0  0
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 12  7  2  0  0  0  0
 20  7  1  0  0  0  0
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M  END
>  <Mol_ID> (3,085)
4676

>  <Formula> (3,085)
C21H22O6

>  <MolWeight> (3,085)
370.39578

>  <Cat> (3,085)
S9285

>  <Name> (3,085)
Fargesin

>  <Target> (3,085)
Adrenergic Receptor

>  <Form> (3,085)
free base

>  <CAS> (3,085)
31008-19-2

>  <URL> (3,085)
https://www.selleckchem.com/products/fargesin.html

$$$$
S9286 Neobavaisoflavone.cdx
csChFnd80/01132616052D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.1058    7.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,086)
4677

>  <Formula> (3,086)
C20H18O4

>  <MolWeight> (3,086)
322.35452

>  <Cat> (3,086)
S9286

>  <Name> (3,086)
Neobavaisoflavone

>  <Target> (3,086)
DNA/RNA Synthesis

>  <Form> (3,086)
free base

>  <CAS> (3,086)
41060-15-5

>  <URL> (3,086)
https://www.selleckchem.com/products/neobavaisoflavone.html

$$$$
S9287 Genkwanin.cdx
csChFnd80/01132616052D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,087)
4678

>  <Formula> (3,087)
C16H12O5

>  <MolWeight> (3,087)
284.26348

>  <Cat> (3,087)
S9287

>  <Name> (3,087)
Genkwanin

>  <Synonyms> (3,087)
Apigenin 7-methyl ether

>  <Target> (3,087)
Immunology & Inflammation related

>  <Form> (3,087)
free base

>  <CAS> (3,087)
437-64-9

>  <URL> (3,087)
https://www.selleckchem.com/products/genkwanin.html

$$$$
S9288 Casticin.cdx
csChFnd80/01132616052D

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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,088)
4679

>  <Formula> (3,088)
C19H18O8

>  <MolWeight> (3,088)
374.34142

>  <Cat> (3,088)
S9288

>  <Name> (3,088)
Casticin

>  <Synonyms> (3,088)
Vitexicarpin

>  <Target> (3,088)
Immunology & Inflammation related

>  <Form> (3,088)
free base

>  <CAS> (3,088)
479-91-4

>  <URL> (3,088)
https://www.selleckchem.com/products/casticin.html

$$$$
S9289 Astragalin.cdx
csChFnd80/01132616052D

 32 35  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 13  1  1  0  0  0
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 21 26  1  0  0  0  0
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 23 28  1  1  0  0  0
 24 29  1  1  0  0  0
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 26 30  1  0  0  0  0
 27 31  1  6  0  0  0
 28 32  1  0  0  0  0
M  END
>  <Mol_ID> (3,089)
4680

>  <Formula> (3,089)
C21H20O11

>  <MolWeight> (3,089)
448.3769

>  <Cat> (3,089)
S9289

>  <Name> (3,089)
Astragalin

>  <Synonyms> (3,089)
kaempferol-3-glucoside, Kaempferol 3-O-glucoside, Kaempferol 3-D-glucoside

>  <Target> (3,089)
Immunology & Inflammation related

>  <Form> (3,089)
free base

>  <CAS> (3,089)
480-10-4

>  <URL> (3,089)
https://www.selleckchem.com/products/astragalin.html

$$$$
S9291 Isopimpinellin.cdx
csChFnd80/01132616052D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.5773    2.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5717    4.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7917    4.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606    2.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895    0.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0143    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551    4.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3722    6.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0081    4.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307    2.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  6 12  2  0  0  0  0
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  7 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (3,090)
4681

>  <Formula> (3,090)
C13H10O5

>  <MolWeight> (3,090)
246.2155

>  <Cat> (3,090)
S9291

>  <Name> (3,090)
Isopimpinellin

>  <Synonyms> (3,090)
5,8-Dimethoxypsoralen

>  <Target> (3,090)
Others

>  <Form> (3,090)
free base

>  <CAS> (3,090)
482-27-9

>  <URL> (3,090)
https://www.selleckchem.com/products/isopimpinellin.html

$$$$
S9293 Isoliquiritin.cdx
csChFnd80/01132616052D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.7077    5.6533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9099    6.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648    6.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2762    5.6533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4648    3.5459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.0985    4.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (3,091)
4683

>  <Formula> (3,091)
C21H22O9

>  <MolWeight> (3,091)
418.39398

>  <Cat> (3,091)
S9293

>  <Name> (3,091)
Isoliquiritin

>  <Synonyms> (3,091)
Neoisoliquritin

>  <Target> (3,091)
Immunology & Inflammation related

>  <Form> (3,091)
free base

>  <CAS> (3,091)
5041-81-6

>  <URL> (3,091)
https://www.selleckchem.com/products/isoliquiritin.html

$$$$
S9294 Gelsemine.cdx
csChFnd80/01132616052D

 28 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,092)
4684

>  <Formula> (3,092)
C20H22N2O2

>  <MolWeight> (3,092)
322.40088

>  <Cat> (3,092)
S9294

>  <Name> (3,092)
Gelsemine

>  <Target> (3,092)
GlyR

>  <Form> (3,092)
free base

>  <CAS> (3,092)
509-15-9

>  <URL> (3,092)
https://www.selleckchem.com/products/gelsemine.html

$$$$
S9295 Dauricine.cdx
csChFnd80/01132616052D

 46 51  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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52659-56-0

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53947-92-5

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https://www.selleckchem.com/products/corylin.html

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 18  4  1  0  0  0  0
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 10  5  1  0  0  0  0
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 13  6  1  0  0  0  0
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 17  8  1  0  0  0  0
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 17 47  1  6  0  0  0
 13 48  1  1  0  0  0
 13 49  1  6  0  0  0
M  END
>  <Mol_ID> (3,096)
4688

>  <Formula> (3,096)
C36H62O9

>  <MolWeight> (3,096)
638.87208

>  <Cat> (3,096)
S9299

>  <Name> (3,096)
Ginsenoside F1

>  <Target> (3,096)
P450 (e.g. CYP17)

>  <Form> (3,096)
free base

>  <CAS> (3,096)
53963-43-2

>  <URL> (3,096)
https://www.selleckchem.com/products/ginsenoside-f1.html

$$$$
S9302 Polyphyllin VI.cdx
csChFnd80/01132616052D

 56 63  0  0  0  0  0  0  0  0999 V2000
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 22 29  1  6  0  0  0
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 39 40  1  0  0  0  0
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 41 46  1  6  0  0  0
 43 44  1  0  0  0  0
 47 46  1  1  0  0  0
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 47 52  1  0  0  0  0
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 49 50  1  0  0  0  0
 49 53  1  6  0  0  0
 50 51  1  0  0  0  0
 50 56  1  1  0  0  0
 51 52  1  0  0  0  0
 51 55  1  6  0  0  0
 52 54  1  6  0  0  0
M  END
>  <Mol_ID> (3,097)
4690

>  <Formula> (3,097)
C39H62O13

>  <MolWeight> (3,097)
738.90178

>  <Cat> (3,097)
S9302

>  <Name> (3,097)
Polyphyllin VI

>  <Target> (3,097)
Pyroptosis

>  <Form> (3,097)
free base

>  <CAS> (3,097)
55916-51-3

>  <URL> (3,097)
https://www.selleckchem.com/products/polyphyllin-vi.html

$$$$
S9307 Shanzhiside methyl ester.cdx
csChFnd80/01132616052D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
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 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 21 29  1  1  0  0  0
 22 30  1  1  0  0  0
M  END
>  <Mol_ID> (3,098)
4692

>  <Formula> (3,098)
C17H26O11

>  <MolWeight> (3,098)
406.38174

>  <Cat> (3,098)
S9307

>  <Name> (3,098)
Shanzhiside methyl ester

>  <Target> (3,098)
Glucagon Receptor

>  <Form> (3,098)
free base

>  <CAS> (3,098)
64421-28-9

>  <URL> (3,098)
https://www.selleckchem.com/products/shanzhiside-methyl-ester.html

$$$$
S9312 Cyanidin-3-O-glucoside chloride.cdx
csChFnd80/01132616052D

 33 35  0  0  0  0  0  0  0  0999 V2000
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 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (3,099)
4696

>  <Formula> (3,099)
C21H21ClO11

>  <MolWeight> (3,099)
484.83784

>  <Cat> (3,099)
S9312

>  <Name> (3,099)
Cyanidin-3-O-glucoside chloride

>  <Synonyms> (3,099)
Kuromanin chloride, Chrysontemin chloride, Glucocyanidin chloride

>  <Target> (3,099)
Others

>  <Form> (3,099)
free base

>  <CAS> (3,099)
7084-24-4

>  <URL> (3,099)
https://www.selleckchem.com/products/cyanidin-3-o-glucoside-chloride.html

$$$$
S9313 Atractylenolide III.cdx
csChFnd80/01132616052D

 19 21  0  0  0  0  0  0  0  0999 V2000
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    2.4239    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4239    2.7933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,100)
4697

>  <Formula> (3,100)
C15H20O3

>  <MolWeight> (3,100)
248.3175

>  <Cat> (3,100)
S9313

>  <Name> (3,100)
Atractylenolide III

>  <Target> (3,100)
Immunology & Inflammation related

>  <Form> (3,100)
free base

>  <CAS> (3,100)
73030-71-4

>  <URL> (3,100)
https://www.selleckchem.com/products/atractylenolide-iii.html

$$$$
S9314 Atractylenolide II.cdx
csChFnd80/01132616052D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8437    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  7  1  0  0  0  0
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 12 10  2  0  0  0  0
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M  END
>  <Mol_ID> (3,101)
4698

>  <Formula> (3,101)
C15H20O2

>  <MolWeight> (3,101)
232.3181

>  <Cat> (3,101)
S9314

>  <Name> (3,101)
Atractylenolide II

>  <Synonyms> (3,101)
Asterolide, 2-Atractylenolide

>  <Target> (3,101)
Others

>  <Form> (3,101)
free base

>  <CAS> (3,101)
73069-14-4

>  <URL> (3,101)
https://www.selleckchem.com/products/atractylenolide-ii.html

$$$$
S9318 (20R)-Ginsenoside Rh1.cdx
csChFnd80/01132616052D

 49 53  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,102)
4701

>  <Formula> (3,102)
C36H62O9

>  <MolWeight> (3,102)
638.87208

>  <Cat> (3,102)
S9318

>  <Name> (3,102)
(20R)-Ginsenoside Rh1

>  <Target> (3,102)
Immunology & Inflammation related

>  <Form> (3,102)
free base

>  <CAS> (3,102)
80952-71-2

>  <URL> (3,102)
https://www.selleckchem.com/products/20r-ginsenoside-rh1.html

$$$$
S9321 Topotecan.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,103)
4704

>  <Formula> (3,103)
C23H23N3O5

>  <MolWeight> (3,103)
421.44582

>  <Cat> (3,103)
S9321

>  <Name> (3,103)
Topotecan

>  <Synonyms> (3,103)
NSC609699,Nogitecan,SKFS 104864A

>  <Target> (3,103)
Topoisomerase

>  <Form> (3,103)
free base

>  <CAS> (3,103)
123948-87-8

>  <URL> (3,103)
https://www.selleckchem.com/products/topotecan.html

$$$$
S9046 Berberine.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,104)
4712

>  <Formula> (3,104)
C20H18NO4+

>  <MolWeight> (3,104)
336.36122

>  <Cat> (3,104)
S9046

>  <Name> (3,104)
Berberine

>  <Synonyms> (3,104)
Umbellatine

>  <Target> (3,104)
Bacterial

>  <Form> (3,104)
free base

>  <CAS> (3,104)
2086-83-1

>  <URL> (3,104)
https://www.selleckchem.com/products/berberine.html

$$$$
S9047 Leonurine Hydrochloride.cdx
csChFnd80/01132616052D

 23 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,105)
4713

>  <Formula> (3,105)
C14H22ClN3O5

>  <MolWeight> (3,105)
347.79458

>  <Cat> (3,105)
S9047

>  <Name> (3,105)
Leonurine Hydrochloride

>  <Synonyms> (3,105)
SCM-198 HCl

>  <Target> (3,105)
Others

>  <Form> (3,105)
free base

>  <CAS> (3,105)
24735-18-0

>  <URL> (3,105)
https://www.selleckchem.com/products/leonurine-hydrochloride.html

$$$$
S9038 Calycosin.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,106)
4714

>  <Formula> (3,106)
C16H12O5

>  <MolWeight> (3,106)
284.26348

>  <Cat> (3,106)
S9038

>  <Name> (3,106)
Calycosin

>  <Synonyms> (3,106)
3'-Hydroxyformononetin

>  <Target> (3,106)
Immunology & Inflammation related

>  <Form> (3,106)
free base

>  <CAS> (3,106)
20575-57-9

>  <URL> (3,106)
https://www.selleckchem.com/products/calycosin.html

$$$$
S9041 Corosolic acid.cdx
csChFnd80/01132616052D

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 31  9  1  0  0  0  0
 32  9  1  0  0  0  0
 12  9  1  0  0  0  0
 18 10  1  0  0  0  0
 15 11  1  0  0  0  0
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 28 13  1  0  0  0  0
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M  END
>  <Mol_ID> (3,107)
4715

>  <Formula> (3,107)
C30H48O4

>  <MolWeight> (3,107)
472.69972

>  <Cat> (3,107)
S9041

>  <Name> (3,107)
Corosolic acid

>  <Synonyms> (3,107)
Glucosol, Colosic acid, 2¦Á-Hydroxyursolic acid

>  <Target> (3,107)
NF-¦ÊB

>  <Form> (3,107)
free base

>  <CAS> (3,107)
4547-24-4

>  <URL> (3,107)
https://www.selleckchem.com/products/corosolic-acid.html

$$$$
S9024 AKBA.cdx
csChFnd80/01132616052D

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   13.2785    7.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0613    7.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0613    9.3002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6797    9.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855    2.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2785    8.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0613   10.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    4.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2032    3.8834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0017    1.6966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8653    6.0280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  1 38  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  4 12  2  0  0  0  0
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  5 14  1  0  0  0  0
  5 15  1  6  0  0  0
  6 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 16  1  0  0  0  0
  8 39  1  6  0  0  0
  9 18  1  0  0  0  0
 11 13  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  6  0  0  0
 18 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 40  1  1  0  0  0
 20 24  1  0  0  0  0
 21 26  1  6  0  0  0
 22 27  1  0  0  0  0
 22 28  2  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 25 31  1  0  0  0  0
 25 32  1  1  0  0  0
 26 33  1  0  0  0  0
 29 34  1  0  0  0  0
 31 35  1  6  0  0  0
 31 34  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  2  0  0  0  0
M  END
>  <Mol_ID> (3,108)
4716

>  <Formula> (3,108)
C32H48O5

>  <MolWeight> (3,108)
512.72052

>  <Cat> (3,108)
S9024

>  <Name> (3,108)
3-O-Acetyl-11-keto-¦Â-boswellic acid (AKBA)

>  <Synonyms> (3,108)
FA42758

>  <Target> (3,108)
Lipoxygenase

>  <Form> (3,108)
Salt

>  <CAS> (3,108)
67416-61-9

>  <URL> (3,108)
https://www.selleckchem.com/products/akba.html

$$$$
S9032 Sanguinarine.cdx
csChFnd80/01132616052D

 25 30  0  0  0  0  0  0  0  0999 V2000
    7.0042    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7918    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7918    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7919    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.0044    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292    4.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6417    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6415    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6821    5.1364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1128    6.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7204    6.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    2.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1545    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  1 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 17  1  0  0  0  0
 10 15  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 22  1  0  0  0  0
 22 24  1  0  0  0  0
 21 23  1  0  0  0  0
  3 23  2  0  0  0  0
  4 24  2  0  0  0  0
  6 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,109)
4717

>  <Formula> (3,109)
C20H14NO4+

>  <MolWeight> (3,109)
332.32946

>  <Cat> (3,109)
S9032

>  <Name> (3,109)
Sanguinarine

>  <Synonyms> (3,109)
Pseudochelerythrine, Sanguinarin, Sanguinarium

>  <Target> (3,109)
Immunology & Inflammation related

>  <Form> (3,109)
free base

>  <CAS> (3,109)
2447-54-3

>  <URL> (3,109)
https://www.selleckchem.com/products/sanguinarine.html

$$$$
S9036 (20R)Ginsenoside Rh2.cdx
csChFnd80/01132616052D

 48 52  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1745    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2707    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    3.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    6.0326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8885    7.3641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2199    6.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2099    7.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5622    7.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5521    8.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9044    8.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1898    9.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5570    7.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3211    8.6956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2707    6.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8558    6.0326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
  2 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 28 35  1  6  0  0  0
 27 36  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 22 39  1  0  0  0  0
 39 40  1  0  0  0  0
 15 40  1  0  0  0  0
 19 40  1  0  0  0  0
 40 41  1  1  0  0  0
 28 42  1  1  0  0  0
 37 43  1  1  0  0  0
 13  1  1  1  0  0  0
 36 44  1  1  0  0  0
 19 45  1  6  0  0  0
 39 46  1  6  0  0  0
 22 47  1  1  0  0  0
 27 48  1  6  0  0  0
M  END
>  <Mol_ID> (3,110)
4719

>  <Formula> (3,110)
C36H62O8

>  <MolWeight> (3,110)
622.87268

>  <Cat> (3,110)
S9036

>  <Name> (3,110)
(20R)Ginsenoside Rh2

>  <Synonyms> (3,110)
FG73845

>  <Target> (3,110)
Immunology & Inflammation related

>  <Form> (3,110)
free base

>  <CAS> (3,110)
112246-15-8

>  <URL> (3,110)
https://www.selleckchem.com/products/20r-ginsenoside-rh2.html

$$$$
S9042 Wedelolactone.cdx
csChFnd80/01132616052D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.9691    3.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7936    2.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5368    4.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857    2.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382    2.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9722    1.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    1.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7534    3.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9290    4.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0101    1.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    0.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1455    3.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2153    1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3621    2.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  2  1  0  0  0  0
  9  3  1  0  0  0  0
 17  3  2  0  0  0  0
 10  4  1  0  0  0  0
  4  8  2  0  0  0  0
  7  5  2  0  0  0  0
 11  5  1  0  0  0  0
  6  7  1  0  0  0  0
 12  7  1  0  0  0  0
  8  9  1  0  0  0  0
 13  8  1  0  0  0  0
 15 10  2  0  0  0  0
 19 10  1  0  0  0  0
 14 11  2  0  0  0  0
 16 12  2  0  0  0  0
 18 13  2  0  0  0  0
 20 14  1  0  0  0  0
 16 14  1  0  0  0  0
 15 18  1  0  0  0  0
 21 16  1  0  0  0  0
 22 18  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,111)
4720

>  <Formula> (3,111)
C16H10O7

>  <MolWeight> (3,111)
314.2464

>  <Cat> (3,111)
S9042

>  <Name> (3,111)
Wedelolactone

>  <Synonyms> (3,111)
FW73945

>  <Target> (3,111)
Caspase,I¦ÊB/IKK

>  <Form> (3,111)
free base

>  <CAS> (3,111)
524-12-9

>  <URL> (3,111)
https://www.selleckchem.com/products/wedelolactone.html

$$$$
S9009 23-Hydroxybetulinic acid.cdx
csChFnd80/01132616052D

 38 42  0  0  0  0  0  0  0  0999 V2000
    1.2118    4.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    3.2558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4237    2.5614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6421    3.2558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6421    4.6576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4237    5.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    2.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593    3.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593    4.6576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4832    4.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0593    6.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9070    6.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2778    3.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247    1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9070    7.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4832    6.0595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1189    6.7539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9070    4.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
  3 19  1  1  0  0  0
  5 20  1  1  0  0  0
  9 21  1  1  0  0  0
 17 22  1  1  0  0  0
 11 23  1  6  0  0  0
  3 24  1  6  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 18  1  0  0  0  0
  4 28  1  6  0  0  0
 10 29  1  6  0  0  0
 14 13  1  0  0  0  0
 11  9  1  0  0  0  0
 27 26  1  0  0  0  0
 27 30  1  6  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 12 33  1  1  0  0  0
 18 34  1  6  0  0  0
 22 35  1  0  0  0  0
 22 36  2  0  0  0  0
  2 37  1  1  0  0  0
 24 38  1  0  0  0  0
M  END
>  <Mol_ID> (3,112)
4722

>  <Formula> (3,112)
C30H48O4

>  <MolWeight> (3,112)
472.69972

>  <Cat> (3,112)
S9009

>  <Name> (3,112)
23-Hydroxybetulinic acid

>  <Synonyms> (3,112)
Anemosapoginin

>  <Target> (3,112)
Others

>  <Form> (3,112)
free base

>  <CAS> (3,112)
85999-40-2

>  <URL> (3,112)
https://www.selleckchem.com/products/23-hydroxybetulinic-acid.html

$$$$
S9017 Columbianadin.cdx
csChFnd80/01132616052D

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.8471    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1194    3.0645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    2.8104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3637    6.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5637    4.2894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1611    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6637    5.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4255    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7637    6.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6637    7.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4637    7.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5068    6.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9482    5.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4637    5.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7637    9.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  8  1  1  0  0  0  0
  5  2  1  0  0  0  0
 13  2  2  0  0  0  0
  3  4  1  0  0  0  0
  7  3  1  0  0  0  0
 17  4  1  0  0  0  0
 11  5  1  0  0  0  0
  6  9  1  0  0  0  0
 14  6  1  0  0  0  0
 16  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  1  0  0  0
  9 10  1  0  0  0  0
 21 10  1  0  0  0  0
 22 10  1  0  0  0  0
 18 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 15 12  2  0  0  0  0
 13 19  1  0  0  0  0
 20 14  2  0  0  0  0
 23 14  1  0  0  0  0
 19 17  2  0  0  0  0
 24 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,113)
4725

>  <Formula> (3,113)
C19H20O5

>  <MolWeight> (3,113)
328.3591

>  <Cat> (3,113)
S9017

>  <Name> (3,113)
Columbianadin

>  <Synonyms> (3,113)
Zosimin, 2-Butenoic acid

>  <Target> (3,113)
Calcium Channel

>  <Form> (3,113)
free base

>  <CAS> (3,113)
5058-13-9

>  <URL> (3,113)
https://www.selleckchem.com/products/columbianadin.html

$$$$
S9018 Luteoloside.cdx
csChFnd80/01132616052D

 32 35  0  0  0  0  0  0  0  0999 V2000
   12.1243    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7622    5.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5499    6.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9748    6.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.4991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  3 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  1  0  0  0
 17 21  1  6  0  0  0
 16 22  1  1  0  0  0
 15 23  1  6  0  0  0
 14 12  1  1  0  0  0
  7 12  1  0  0  0  0
  5 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
 28 31  1  0  0  0  0
 27 32  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,114)
4726

>  <Formula> (3,114)
C21H20O11

>  <MolWeight> (3,114)
448.3769

>  <Cat> (3,114)
S9018

>  <Name> (3,114)
Luteoloside

>  <Synonyms> (3,114)
Cynaroside, Luteolin 7-¦Â-D-Glucopyranoside

>  <Target> (3,114)
3C-Like Protease,ADC Cytotoxin,Enterovirus

>  <Form> (3,114)
free base

>  <CAS> (3,114)
5373-11-5

>  <URL> (3,114)
https://www.selleckchem.com/products/luteoloside.html

$$$$
S9021 (20R)Ginsenoside Rg3.cdx
csChFnd80/01132616052D

 59 64  0  0  0  0  0  0  0  0999 V2000
    8.4903    5.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.3021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0660    5.6035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0609    4.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    6.3038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6380    5.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    7.7038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6326    8.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    8.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2761    7.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    9.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464   10.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    3.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8507    2.0987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0663    1.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6367    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    2.1003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2142    1.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    3.5004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6365    4.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6882    7.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8914    8.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    5.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0220    4.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8287    4.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1264    6.3448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3419    5.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5522    6.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5399    7.7620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7431    8.4778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9074    7.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0810    8.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8924    9.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0610   10.3179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8471   12.2075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1850   11.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2233   12.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5541   12.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5853   13.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9232   12.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2858   14.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0040   13.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7308    9.8738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5152   10.5682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3049    9.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3172    8.4565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1141    7.7406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1017    9.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,115)
4728

>  <Formula> (3,115)
C42H72O13

>  <MolWeight> (3,115)
785.01328

>  <Cat> (3,115)
S9021

>  <Name> (3,115)
(20R)Ginsenoside Rg3

>  <Synonyms> (3,115)
OG15964

>  <Target> (3,115)
ROS

>  <Form> (3,115)
free base

>  <CAS> (3,115)
38243-03-7

>  <URL> (3,115)
https://www.selleckchem.com/products/20r-ginsenoside-rg3.html

$$$$
S9022 20S-Ginsenoside Rg3.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,116)
4729

>  <Formula> (3,116)
C42H72O13

>  <MolWeight> (3,116)
785.01328

>  <Cat> (3,116)
S9022

>  <Name> (3,116)
20S-Ginsenoside Rg3

>  <Synonyms> (3,116)
3b-[2-O-b-D-Glucopyranosyl-b-D-glucopyranosyl)oxy]-dammar-24-ene-12b, 20 diol

>  <Target> (3,116)
Immunology & Inflammation related

>  <Form> (3,116)
free base

>  <CAS> (3,116)
14197-60-5

>  <URL> (3,116)
https://www.selleckchem.com/products/20s-ginsenoside-rg3.html

$$$$
S9040 Maslinic acid.cdx
csChFnd80/01132616052D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,117)
4730

>  <Formula> (3,117)
C30H48O4

>  <MolWeight> (3,117)
472.69972

>  <Cat> (3,117)
S9040

>  <Name> (3,117)
Maslinic acid

>  <Synonyms> (3,117)
Crategolic Acid, 2¦Á-Hydroxyoleanoic Acid

>  <Target> (3,117)
NF-¦ÊB

>  <Form> (3,117)
free base

>  <CAS> (3,117)
4373-41-5

>  <URL> (3,117)
https://www.selleckchem.com/products/maslinic-acid.html

$$$$

csChFnd80/01132616052D

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    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  3  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,118)
4732

>  <Formula> (3,118)
C16H14N2O2

>  <MolWeight> (3,118)
266.29456

>  <Cat> (3,118)
S2115

>  <Name> (3,118)
RG 13022

>  <Synonyms> (3,118)
Tyrphostin RG13022

>  <Target> (3,118)
EGFR

>  <Form> (3,118)
Free Base

>  <CAS> (3,118)
136831-48-6

>  <URL> (3,118)
http://www.selleck.cn/products/rg-13022.html

$$$$
S9328 5,6,7-Trimethoxyflavone.cdx
csChFnd80/01132616052D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,119)
4733

>  <Formula> (3,119)
C18H16O5

>  <MolWeight> (3,119)
312.31664

>  <Cat> (3,119)
S9328

>  <Name> (3,119)
5,6,7-Trimethoxyflavone

>  <Synonyms> (3,119)
Baicalein Trimethyl Ether

>  <Target> (3,119)
Antiviral,Bacterial

>  <Form> (3,119)
free base

>  <CAS> (3,119)
973-67-1

>  <URL> (3,119)
https://www.selleckchem.com/products/trimethoxyflavone.html

$$$$
S9339 S-(-)-Cotinine.cdx
csChFnd80/01132616052D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.6814    2.1911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8309    2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    1.3827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    3.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1224    3.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085    0.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9379    2.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4872    3.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    3.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    0.8566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2622    1.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (3,120)
4734

>  <Formula> (3,120)
C10H12N2O

>  <MolWeight> (3,120)
176.21508

>  <Cat> (3,120)
S9339

>  <Name> (3,120)
S-(-)-Cotinine

>  <Target> (3,120)
Others

>  <Form> (3,120)
free base

>  <CAS> (3,120)
486-56-6

>  <URL> (3,120)
https://www.selleckchem.com/products/s-cotinine.html

$$$$
S9341 3,4-Dimethoxycinnamic acid.cdx
csChFnd80/01132616052D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    3.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  7 12  1  0  0  0  0
 14 15  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,121)
4735

>  <Formula> (3,121)
C11H12O4

>  <MolWeight> (3,121)
208.21058

>  <Cat> (3,121)
S9341

>  <Name> (3,121)
3,4-Dimethoxycinnamic acid

>  <Synonyms> (3,121)
Caffeic acid dimethyl ether

>  <Target> (3,121)
Anti-infection

>  <Form> (3,121)
free base

>  <CAS> (3,121)
2316-26-9

>  <URL> (3,121)
https://www.selleckchem.com/products/3-4-dimethoxycinnamic-acid.html

$$$$
S9359 Anthraquinone-2-carboxylic Acid.cdx
csChFnd80/01132616052D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8412    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363    3.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    5.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    3.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    4.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069    3.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    3.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    5.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,122)
4739

>  <Formula> (3,122)
C15H8O4

>  <MolWeight> (3,122)
252.22162

>  <Cat> (3,122)
S9359

>  <Name> (3,122)
Anthraquinone-2-carboxylic Acid

>  <Target> (3,122)
Others

>  <Form> (3,122)
free base

>  <CAS> (3,122)
117-78-2

>  <URL> (3,122)
https://www.selleckchem.com/products/anthraquinone-2-carboxylic-acid.html

$$$$
S9379 Dihydrocoumarin.cdx
csChFnd80/01132616052D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4327    0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    2.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    2.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,123)
4744

>  <Formula> (3,123)
C9H8O2

>  <MolWeight> (3,123)
148.15862

>  <Cat> (3,123)
S9379

>  <Name> (3,123)
Dihydrocoumarin

>  <Target> (3,123)
Others

>  <Form> (3,123)
free base

>  <CAS> (3,123)
119-84-6

>  <URL> (3,123)
https://www.selleckchem.com/products/dihydrocoumarin.html

$$$$
S9338 Octyl gallate.cdx
csChFnd80/01132616052D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.6508    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    3.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    3.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    5.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114    4.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2876    4.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5011    3.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7124    4.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9261    3.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1372    4.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3510    3.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5621    4.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7758    3.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,124)
4747

>  <Formula> (3,124)
C15H22O5

>  <MolWeight> (3,124)
282.33218

>  <Cat> (3,124)
S9338

>  <Name> (3,124)
Octyl gallate

>  <Synonyms> (3,124)
Progallin O, n-Ocyl gallate, Stabilizer GA-8, Gallic acid octyl ester

>  <Target> (3,124)
Others

>  <Form> (3,124)
free base

>  <CAS> (3,124)
1034-01-1

>  <URL> (3,124)
https://www.selleckchem.com/products/octyl-gallate.html

$$$$
S9372 Ethyl palmitate.cdx
csChFnd80/01132616052D

 20 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  8  2  0  0  0  0
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M  END
>  <Mol_ID> (3,125)
4749

>  <Formula> (3,125)
C18H36O2

>  <MolWeight> (3,125)
284.47724

>  <Cat> (3,125)
S9372

>  <Name> (3,125)
Ethyl palmitate

>  <Synonyms> (3,125)
Ethyl hexadecanoate, Palmitic acid ethyl ester

>  <Target> (3,125)
Others

>  <Form> (3,125)
free base

>  <CAS> (3,125)
628-97-7

>  <URL> (3,125)
https://www.selleckchem.com/products/ethyl-palmitate.html

$$$$
S9382 Thymine.cdx
csChFnd80/01132616052D

  9  9  0  0  0  0  0  0  0  0999 V2000
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    0.0000    2.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    0.0148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
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  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (3,126)
4751

>  <Formula> (3,126)
C5H6N2O2

>  <MolWeight> (3,126)
126.11334

>  <Cat> (3,126)
S9382

>  <Name> (3,126)
Thymine

>  <Synonyms> (3,126)
5-methyluracil

>  <Target> (3,126)
DNA/RNA Synthesis

>  <Form> (3,126)
free base

>  <CAS> (3,126)
65-71-4

>  <URL> (3,126)
https://www.selleckchem.com/products/thymine.html

$$$$
GI254023X.cdx
csChFnd80/01132616052D

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    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 10  9  1  1  0  0  0
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 21 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,127)
4754

>  <Formula> (3,127)
C21H33N3O4

>  <MolWeight> (3,127)
391.50442

>  <Cat> (3,127)
S8660

>  <Name> (3,127)
GI254023X

>  <Synonyms> (3,127)
GI 4023, SRI028594

>  <Target> (3,127)
Immunology & Inflammation related

>  <Form> (3,127)
free base

>  <CAS> (3,127)
260264-93-5

>  <URL> (3,127)
http://selleckchem.com/products/gi254023x.html

$$$$
Verinurad (RDEA3170).cdx
csChFnd80/01132616052D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.6872    6.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3245    4.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5369    5.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5369    6.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  6 17  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 17 18  3  0  0  0  0
M  END
>  <Mol_ID> (3,128)
4755

>  <Formula> (3,128)
C20H16N2O2S

>  <MolWeight> (3,128)
348.41824

>  <Cat> (3,128)
S8736

>  <Name> (3,128)
Verinurad (RDEA3170)

>  <Synonyms> (3,128)
N/A

>  <Target> (3,128)
OAT

>  <Form> (3,128)
free base

>  <CAS> (3,128)
1352792-74-5

>  <URL> (3,128)
http://selleckchem.com/products/verinurad-rdea3170.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/01132616052D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
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  7 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 17 18  2  0  0  0  0
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 20 16  1  0  0  0  0
 13 21  1  0  0  0  0
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M  END
>  <Mol_ID> (3,129)
4756

>  <Formula> (3,129)
C20H21N3O2

>  <MolWeight> (3,129)
335.39964

>  <Cat> (3,129)
S8049

>  <Name> (3,129)
Tubastatin A

>  <Target> (3,129)
Apoptosis related,Autophagy,HDAC

>  <CAS> (3,129)
1252003-15-8

>  <URL> (3,129)
https://www.selleckchem.com/products/tubastatin-a.html

$$$$

csChFnd80/01132616052D

 32 36  0  0  0  0  0  0  0  0999 V2000
    2.4534    4.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2409    6.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,130)
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>  <Formula> (3,130)
C24H29N5O3

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>  <Cat> (3,130)
S8772

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LY 3200882

>  <Synonyms> (3,130)
N/A

>  <Target> (3,130)
TGF-beta/Smad

>  <Form> (3,130)
Free Base

>  <CAS> (3,130)
1898283-02-7

>  <URL> (3,130)
http://www.selleckchem.com/products/ly3200882.html

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>  <Mol_ID> (3,131)
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>  <Formula> (3,131)
C15H16N2O2

>  <MolWeight> (3,131)
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>  <Cat> (3,131)
S8773

>  <Name> (3,131)
TH34

>  <Synonyms> (3,131)
N/A

>  <Target> (3,131)
HDAC

>  <Form> (3,131)
Free Base

>  <CAS> (3,131)
2196203-96-8

>  <URL> (3,131)
http://www.selleckchem.com/products/th34.html

$$$$

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>  <Formula> (3,132)
C24H24N4O

>  <MolWeight> (3,132)
384.47356

>  <Cat> (3,132)
S8775

>  <Name> (3,132)
HS-1371

>  <Synonyms> (3,132)
N/A

>  <Target> (3,132)
RIP kinase

>  <Form> (3,132)
Free Base

>  <CAS> (3,132)
2158197-70-5

>  <URL> (3,132)
http://www.selleckchem.com/products/hs-1371.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (3,133)
4760

>  <Formula> (3,133)
C18H13F2N3O3S

>  <MolWeight> (3,133)
389.3759264

>  <Cat> (3,133)
S8776

>  <Name> (3,133)
WM-1119

>  <Synonyms> (3,133)
N/A

>  <Target> (3,133)
Histone Acetyltransferase

>  <Form> (3,133)
Free Base

>  <CAS> (3,133)
2055397-28-7

>  <URL> (3,133)
http://www.selleckchem.com/products/wm-1119.html

$$$$

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>  <Mol_ID> (3,134)
4761

>  <Formula> (3,134)
C25H27N5O2

>  <MolWeight> (3,134)
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>  <Cat> (3,134)
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>  <Name> (3,134)
Evobrutinib (M-2951)

>  <Synonyms> (3,134)
MSC-2364447C

>  <Target> (3,134)
BTK

>  <Form> (3,134)
Free Base

>  <CAS> (3,134)
1415823-73-2

>  <URL> (3,134)
http://www.selleckchem.com/products/evobrutinib.html

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4762

>  <Formula> (3,135)
C19H21N3O3S

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N/A

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Microtubule Associated

>  <Form> (3,135)
Free Base

>  <CAS> (3,135)
1370046-40-4

>  <URL> (3,135)
http://www.selleckchem.com/products/sse15206.html

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csChFnd80/01132616052D

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4763

>  <Formula> (3,136)
C29H25N3O4S

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>  <Cat> (3,136)
S8790

>  <Name> (3,136)
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>  <Synonyms> (3,136)
N/A

>  <Target> (3,136)
Ferroptosis,Nrf2

>  <Form> (3,136)
Free Base

>  <CAS> (3,136)
846557-71-9

>  <URL> (3,136)
http://www.selleckchem.com/products/ml385.html

$$$$

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4764

>  <Formula> (3,137)
C22H21F3N6O2

>  <MolWeight> (3,137)
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>  <Cat> (3,137)
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>  <Name> (3,137)
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>  <Synonyms> (3,137)
N/A

>  <Target> (3,137)
ERK

>  <Form> (3,137)
Free Base

>  <CAS> (3,137)
1621999-82-3

>  <URL> (3,137)
http://www.selleckchem.com/products/cc-90003.html

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>  <Mol_ID> (3,138)
4765

>  <Formula> (3,138)
C27H19ClN2O3

>  <MolWeight> (3,138)
454.90436

>  <Cat> (3,138)
S8803

>  <Name> (3,138)
MK-3903

>  <Synonyms> (3,138)
N/A

>  <Target> (3,138)
AMPK

>  <Form> (3,138)
Free Base

>  <CAS> (3,138)
1219737-12-8

>  <URL> (3,138)
http://www.selleckchem.com/products/mk-3903.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,139)
4766

>  <Formula> (3,139)
C17H13ClN2O3

>  <MolWeight> (3,139)
328.74972

>  <Cat> (3,139)
S8813

>  <Name> (3,139)
LIT-927

>  <Synonyms> (3,139)
N/A

>  <Target> (3,139)
CXCR

>  <Form> (3,139)
Free Base

>  <CAS> (3,139)
2172879-52-4

>  <URL> (3,139)
http://www.selleckchem.com/products/lit-927.html

$$$$

csChFnd80/01132616052D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,140)
4767

>  <Formula> (3,140)
C17H11NO7

>  <MolWeight> (3,140)
341.27174

>  <Cat> (3,140)
S9193

>  <Name> (3,140)
Aristolochic acid A

>  <Synonyms> (3,140)
Aristolochic Acid I, Aristolochin, Aristolochine, TR 1736

>  <Target> (3,140)
AP-1,NF-¦ÊB

>  <Form> (3,140)
Free Base

>  <CAS> (3,140)
313-67-7

>  <URL> (3,140)
http://www.selleckchem.com/products/aristolochic-acid-a.html

$$$$

csChFnd80/01132616052D

 31 35  0  0  0  0  0  0  0  0999 V2000
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 10  9  1  0  0  0  0
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M  END
>  <Mol_ID> (3,141)
4768

>  <Formula> (3,141)
C24H28O4

>  <MolWeight> (3,141)
380.47672

>  <Cat> (3,141)
S9201

>  <Name> (3,141)
Levistilide A

>  <Synonyms> (3,141)
Diligustilide

>  <Target> (3,141)
P-gp

>  <Form> (3,141)
Free Base

>  <CAS> (3,141)
88182-33-6

>  <URL> (3,141)
http://www.selleckchem.com/products/levistilide-a.html

$$$$

csChFnd80/01132616052D

 10 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,142)
4774

>  <Formula> (3,142)
C6H6N2O2

>  <MolWeight> (3,142)
138.12404

>  <Cat> (3,142)
S9449

>  <Name> (3,142)
Urocanic acid

>  <Synonyms> (3,142)
N/A

>  <Target> (3,142)
Others

>  <Form> (3,142)
Free Base

>  <CAS> (3,142)
104-98-3

>  <URL> (3,142)
http://www.selleckchem.com/products/urocanic-acid.html

$$$$

csChFnd80/01132616052D

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 31 36  1  0  0  0  0
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M  END
>  <Mol_ID> (3,143)
4778

>  <Formula> (3,143)
C28H32O16

>  <MolWeight> (3,143)
624.54408

>  <Cat> (3,143)
S9455

>  <Name> (3,143)
Isorhamnetin 3-O-neohesperoside

>  <Synonyms> (3,143)
N/A

>  <Target> (3,143)
Others

>  <Form> (3,143)
Free Base

>  <CAS> (3,143)
55033-90-4

>  <URL> (3,143)
http://www.selleckchem.com/products/isorhamnetin-3-o-neohesperoside.html

$$$$

csChFnd80/01132616052D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,144)
4780

>  <Formula> (3,144)
C11H22ClN

>  <MolWeight> (3,144)
203.75208

>  <Cat> (3,144)
S9459

>  <Name> (3,144)
Mecamylamine Hydrochloride

>  <Synonyms> (3,144)
N/A

>  <Target> (3,144)
AChR

>  <Form> (3,144)
Hydrochloride

>  <CAS> (3,144)
826-39-1

>  <URL> (3,144)
N/A

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,145)
4783

>  <Formula> (3,145)
C32H52Br2N4O4

>  <MolWeight> (3,145)
716.58768

>  <Cat> (3,145)
S9463

>  <Name> (3,145)
Demecarium Bromide

>  <Synonyms> (3,145)
N/A

>  <Target> (3,145)
AChR

>  <Form> (3,145)
Bromide

>  <CAS> (3,145)
56-94-0

>  <URL> (3,145)
N/A

$$$$

csChFnd80/01132616052D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,146)
4798

>  <Formula> (3,146)
C30H48O2

>  <MolWeight> (3,146)
440.70092

>  <Cat> (3,146)
S9485

>  <Name> (3,146)
Waltonitone

>  <Synonyms> (3,146)
N/A

>  <Target> (3,146)
Others

>  <Form> (3,146)
Free Base

>  <CAS> (3,146)
1252676-55-3

>  <URL> (3,146)
http://www.selleckchem.com/products/waltonitone.html

$$$$

csChFnd80/01132616052D

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 23 21  1  0  0  0  0
 24 27  1  0  0  0  0
 28 25  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,147)
4800

>  <Formula> (3,147)
C20H28O8

>  <MolWeight> (3,147)
396.43152

>  <Cat> (3,147)
S9488

>  <Name> (3,147)
Lobetyolin

>  <Synonyms> (3,147)
N/A

>  <Target> (3,147)
Immunology & Inflammation related

>  <Form> (3,147)
Free Base

>  <CAS> (3,147)
129277-38-9

>  <URL> (3,147)
http://www.selleckchem.com/products/praeruptorin-d.html

$$$$

csChFnd80/01132616052D

 39 43  0  0  0  0  0  0  0  0999 V2000
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    2.4316    2.0008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5086    6.9094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7159    6.1991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6466    2.7037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8545    4.8027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0669    6.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    2.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    1.9992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4363    4.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    2.6977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9435    5.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2131    4.0878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.7436   10.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5388    5.5121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839    3.4034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742    1.3068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9 19  1  0  0  0  0
 10  1  2  0  0  0  0
 11  2  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  1  0  0  0  0
 14 17  1  0  0  0  0
  7 15  1  1  0  0  0
 16  6  1  0  0  0  0
 17 13  1  0  0  0  0
 18  3  1  0  0  0  0
 19 10  1  0  0  0  0
 20  7  1  0  0  0  0
 21  7  1  0  0  0  0
 22 15  2  0  0  0  0
 23 16  1  0  0  0  0
 24 23  1  0  0  0  0
 25  5  1  0  0  0  0
  5 26  1  1  0  0  0
  2 27  1  1  0  0  0
  4 28  1  1  0  0  0
 12 29  1  1  0  0  0
 14 30  1  1  0  0  0
  3 31  1  6  0  0  0
 32 15  1  0  0  0  0
 17 33  1  6  0  0  0
 34 25  1  0  0  0  0
 16 35  1  1  0  0  0
 23 36  1  6  0  0  0
  2  9  1  0  0  0  0
 20 18  1  0  0  0  0
 24 21  1  0  0  0  0
 12  8  1  0  0  0  0
 14  5  1  0  0  0  0
  6 37  1  1  0  0  0
  2  3  1  0  0  0  0
  9 38  1  6  0  0  0
  3  1  1  0  0  0  0
  8 39  1  6  0  0  0
M  END
>  <Mol_ID> (3,148)
4803

>  <Formula> (3,148)
C30H48O6

>  <MolWeight> (3,148)
504.69852

>  <Cat> (3,148)
S9502

>  <Name> (3,148)
Madecassic acid

>  <Synonyms> (3,148)
Brahmic acid

>  <Target> (3,148)
COX,Immunology & Inflammation related,Interleukins,NF-¦ÊB,NOS,TNF-alpha

>  <Form> (3,148)
Free Base

>  <CAS> (3,148)
18449-41-7

>  <URL> (3,148)
http://www.selleckchem.com/products/madecassic-acid.html

$$$$

csChFnd80/01132616052D

 36 40  0  0  0  0  0  0  0  0999 V2000
    7.2960    4.0995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2960    5.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    3.4134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6299    3.4134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7159    5.5263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5059    6.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8399    4.1176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6299    2.0047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4199    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    6.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5466    4.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059    3.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    5.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7159    4.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    2.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    4.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9259    6.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059    7.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7159    8.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    3.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0049    3.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9259    7.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2960    2.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9371    4.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    4.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    4.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3119    9.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1740    9.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4878    4.8219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    0.6503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    2.7451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
 12  1  1  0  0  0  0
  1 26  1  6  0  0  0
  6  2  1  0  0  0  0
 10  2  2  0  0  0  0
  7  3  1  0  0  0  0
 13  3  1  0  0  0  0
  3 28  1  1  0  0  0
  4  7  1  0  0  0  0
 17  4  1  0  0  0  0
  4 29  1  1  0  0  0
  4  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 11  1  1  0  0  0
 19  5  1  0  0  0  0
  5  6  1  0  0  0  0
 20  6  1  0  0  0  0
  6 34  1  1  0  0  0
 14  7  1  0  0  0  0
  7 36  1  6  0  0  0
  8 18  1  0  0  0  0
  9  8  1  0  0  0  0
  8 35  1  6  0  0  0
 16  9  1  0  0  0  0
 30  9  1  0  0  0  0
 31  9  1  0  0  0  0
 14 10  1  0  0  0  0
 23 11  2  0  0  0  0
 27 11  1  0  0  0  0
 15 12  1  0  0  0  0
 18 13  1  0  0  0  0
 24 16  2  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 25 19  1  0  0  0  0
 21 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 21  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,149)
4804

>  <Formula> (3,149)
C30H46O3

>  <MolWeight> (3,149)
454.68444

>  <Cat> (3,149)
S9505

>  <Name> (3,149)
Oleanonic Acid

>  <Synonyms> (3,149)
3-Ketooleanolic Acid, 3-Oxooleanolic acid

>  <Target> (3,149)
Others

>  <Form> (3,149)
Free Base

>  <CAS> (3,149)
17990-42-0

>  <URL> (3,149)
http://www.selleckchem.com/products/oleanonic-acid.html

$$$$

csChFnd80/01132616052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0044    2.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    2.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    2.7963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8501    4.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2512    2.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,150)
4805

>  <Formula> (3,150)
C8H11NO3

>  <MolWeight> (3,150)
169.17784

>  <Cat> (3,150)
S9507

>  <Name> (3,150)
(?)-Norepinephrine

>  <Synonyms> (3,150)
Arterenol, Levarterenol, L-Noradrenaline

>  <Target> (3,150)
Adrenergic Receptor

>  <Form> (3,150)
Free Base

>  <CAS> (3,150)
51-41-2

>  <URL> (3,150)
http://www.selleckchem.com/products/norepinephrine.html

$$$$

csChFnd80/01132616052D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.9495    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670    6.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2061    6.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653    7.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417    5.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914    7.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2110    5.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654    3.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091    8.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    5.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6149    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8438    8.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5343    5.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0455    3.3861    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,151)
4808

>  <Formula> (3,151)
C19H22ClN

>  <MolWeight> (3,151)
299.83768

>  <Cat> (3,151)
S9510

>  <Name> (3,151)
Protriptyline hydrochloride

>  <Synonyms> (3,151)
N/A

>  <Target> (3,151)
5-HT Receptor

>  <Form> (3,151)
hydrochloride

>  <CAS> (3,151)
1225-55-4

>  <URL> (3,151)
http://www.selleckchem.com/products/protriptyline-hydrochloride.html

$$$$

csChFnd80/01132616052D

 68 71  0  0  0  0  0  0  0  0999 V2000
    3.6263    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2736    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4730    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6864    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8999    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1063    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3127    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5262    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7326    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9530    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    9.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,152)
4809

>  <Formula> (3,152)
C44H64O24

>  <MolWeight> (3,152)
976.96456

>  <Cat> (3,152)
S9511

>  <Name> (3,152)
Crocin I

>  <Synonyms> (3,152)
N/A

>  <Target> (3,152)
Others

>  <Form> (3,152)
Free Base

>  <CAS> (3,152)
94238-00-3

>  <URL> (3,152)
http://www.selleckchem.com/products/crocin-i.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,153)
4810

>  <Formula> (3,153)
C30H48O5

>  <MolWeight> (3,153)
488.69912

>  <Cat> (3,153)
S9514

>  <Name> (3,153)
Rotundic acid

>  <Synonyms> (3,153)
Rutundic acid

>  <Target> (3,153)
Akt,mTOR,p38 MAPK

>  <Form> (3,153)
Free Base

>  <CAS> (3,153)
20137-37-5

>  <URL> (3,153)
http://www.selleckchem.com/products/rotundic-acid.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,154)
4812

>  <Formula> (3,154)
C15H22O2

>  <MolWeight> (3,154)
234.33398

>  <Cat> (3,154)
S9554

>  <Name> (3,154)
Bakkenolide A

>  <Synonyms> (3,154)
Fukinanolid

>  <Target> (3,154)
Others

>  <Form> (3,154)
Free Base

>  <CAS> (3,154)
19906-72-0

>  <URL> (3,154)
http://www.selleckchem.com/products/bakkenolide-a.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,155)
4821

>  <Formula> (3,155)
C38H37ClN8O7S

>  <MolWeight> (3,155)
785.26778

>  <Cat> (3,155)
S8296

>  <Name> (3,155)
dBET1

>  <Synonyms> (3,155)
N/A

>  <Target> (3,155)
Epigenetic Reader Domain,PROTAC

>  <Form> (3,155)
free base

>  <CAS> (3,155)
1799711-21-9

>  <URL> (3,155)
http://www.selleck.cn/products/bet1.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,156)
4822

>  <Formula> (3,156)
C27H25N5O2

>  <MolWeight> (3,156)
451.5197

>  <Cat> (3,156)
S8755

>  <Name> (3,156)
AZ304

>  <Synonyms> (3,156)
N/A

>  <Target> (3,156)
Raf

>  <Form> (3,156)
free base

>  <CAS> (3,156)
942507-42-8

>  <URL> (3,156)
http://www.selleck.cn/products/az304.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,157)
4823

>  <Formula> (3,157)
C25H27N3O5

>  <MolWeight> (3,157)
449.49898

>  <Cat> (3,157)
S8760

>  <Name> (3,157)
Iberdomide (CC220)

>  <Synonyms> (3,157)
N/A

>  <Target> (3,157)
Apoptosis related,E3 Ligase ,E3 ligase Ligand,Immunology & Inflammation related

>  <Form> (3,157)
free base

>  <CAS> (3,157)
1323403-33-3

>  <URL> (3,157)
http://www.selleck.cn/products/iberdomide.html

$$$$

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>  <Mol_ID> (3,158)
4824

>  <Formula> (3,158)
C42H45ClN8O7S

>  <MolWeight> (3,158)
841.3741

>  <Cat> (3,158)
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>  <Name> (3,158)
dBET6

>  <Synonyms> (3,158)
N/A

>  <Target> (3,158)
Apoptosis related,Epigenetic Reader Domain,Myc,PROTAC

>  <Form> (3,158)
free base

>  <CAS> (3,158)
1950634-92-0

>  <URL> (3,158)
http://www.selleck.cn/products/dbet6.html

$$$$

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>  <Mol_ID> (3,159)
4826

>  <Formula> (3,159)
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>  <MolWeight> (3,159)
534.65634

>  <Cat> (3,159)
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>  <Name> (3,159)
UPGL00004

>  <Synonyms> (3,159)
N/A

>  <Target> (3,159)
Glutaminase

>  <Form> (3,159)
free base

>  <CAS> (3,159)
1890169-95-5

>  <URL> (3,159)
http://www.selleck.cn/products/upgl00004.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (3,160)
4827

>  <Formula> (3,160)
C24H26FN7O3

>  <MolWeight> (3,160)
479.5067432

>  <Cat> (3,160)
S8780

>  <Name> (3,160)
AZD3229

>  <Synonyms> (3,160)
N/A

>  <Target> (3,160)
c-Kit,PDGFR

>  <Form> (3,160)
free base

>  <CAS> (3,160)
2248003-60-1

>  <URL> (3,160)
http://www.selleck.cn/products/azd3229.html

$$$$

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  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9  3  1  1  0  0  0
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 13  9  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  3  0  0  0  0
M  END
>  <Mol_ID> (3,161)
4828

>  <Formula> (3,161)
C20H18F2N6O

>  <MolWeight> (3,161)
396.3933264

>  <Cat> (3,161)
S8787

>  <Name> (3,161)
GSK'547

>  <Synonyms> (3,161)
N/A

>  <Target> (3,161)
RIP kinase

>  <Form> (3,161)
free base

>  <CAS> (3,161)
2226735-55-1

>  <URL> (3,161)
http://www.selleck.cn/products/gsk547.html

$$$$

csChFnd80/01132616052D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4515    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0888    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3013    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3013    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0888    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5137    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7261    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9386    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1510    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9386    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3634    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3634    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1510    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7483    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,162)
4829

>  <Formula> (3,162)
C18H11F3N2O

>  <MolWeight> (3,162)
328.2879496

>  <Cat> (3,162)
S8807

>  <Name> (3,162)
PFK158

>  <Synonyms> (3,162)
N/A

>  <Target> (3,162)
Autophagy,PFKFB

>  <Form> (3,162)
free base

>  <CAS> (3,162)
1462249-75-7

>  <URL> (3,162)
http://www.selleck.cn/products/pfk158.html

$$$$

csChFnd80/01132616052D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6061    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6061    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0416    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0416    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2540    0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4664    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4664    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2540    2.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6746    0.0118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 33  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (3,163)
4830

>  <Formula> (3,163)
C31H39Cl2N5

>  <MolWeight> (3,163)
552.58086

>  <Cat> (3,163)
S8808

>  <Name> (3,163)
DC661

>  <Synonyms> (3,163)
N/A

>  <Target> (3,163)
Apoptosis related,Autophagy

>  <Form> (3,163)
free base

>  <CAS> (3,163)
1872387-43-3

>  <URL> (3,163)
http://www.selleck.cn/products/dc661.html

$$$$

csChFnd80/01132616052D

 37 41  0  0  0  0  0  0  0  0999 V2000
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    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1091    4.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   13.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14  7  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 21 16  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 28 23  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
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 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
M  END
>  <Mol_ID> (3,164)
4831

>  <Formula> (3,164)
C27H24F3N5O2

>  <MolWeight> (3,164)
507.5069696

>  <Cat> (3,164)
S8810

>  <Name> (3,164)
SPHINX31

>  <Synonyms> (3,164)
N/A

>  <Target> (3,164)
Serine/threonin kinase

>  <Form> (3,164)
free base

>  <CAS> (3,164)
1818389-84-2

>  <URL> (3,164)
http://www.selleck.cn/products/sphinx31.html

$$$$

csChFnd80/01132616052D

 39 43  0  0  0  0  0  0  0  0999 V2000
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  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  1  0  0  0  0
 13  7  2  0  0  0  0
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 17 11  1  0  0  0  0
 12 18  1  0  0  0  0
  9 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 23  9  1  0  0  0  0
 19 24  1  0  0  0  0
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 22 26  1  0  0  0  0
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 27 28  2  0  0  0  0
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 29 30  2  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 18 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,165)
4833

>  <Formula> (3,165)
C30H35N7O2

>  <MolWeight> (3,165)
525.6446

>  <Cat> (3,165)
S8817

>  <Name> (3,165)
Almonertinib (HS-10296)

>  <Synonyms> (3,165)
Aumolertinib, Ameile

>  <Target> (3,165)
EGFR

>  <Form> (3,165)
Free Base

>  <CAS> (3,165)
1899921-05-1

>  <URL> (3,165)
http://www.selleck.cn/products/hs-10296.html

$$$$

csChFnd80/01132616052D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6096    4.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5630    2.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2405    4.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260    3.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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 10  2  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  6  1  0  0  0  0
 11 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,166)
4836

>  <Formula> (3,166)
C15H19Br2ClN4

>  <MolWeight> (3,166)
450.59916

>  <Cat> (3,166)
S8840

>  <Name> (3,166)
SEL120 (SEL120-34A) hydrochloride

>  <Synonyms> (3,166)
SEL120-34

>  <Target> (3,166)
CDK

>  <Form> (3,166)
hydrochloride

>  <CAS> (3,166)
1609452-30-3

>  <URL> (3,166)
http://www.selleck.cn/products/sel120.html

$$$$

csChFnd80/01132616052D

 43 46  0  0  0  0  0  0  0  0999 V2000
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 35 15  1  0  0  0  0
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 22 38  1  0  0  0  0
 38 39  1  0  0  0  0
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 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (3,167)
4837

>  <Formula> (3,167)
C33H31Cl2N3O5

>  <MolWeight> (3,167)
620.52234

>  <Cat> (3,167)
S8846

>  <Name> (3,167)
compound 3i (666-15)

>  <Synonyms> (3,167)
N/A

>  <Target> (3,167)
Epigenetic Reader Domain

>  <Form> (3,167)
Free Base

>  <CAS> (3,167)
1433286-70-4

>  <URL> (3,167)
http://www.selleck.cn/products/compound-3i.html

$$$$

csChFnd80/01132616052D

 78 86  0  0  0  0  0  0  0  0999 V2000
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76296-75-8

>  <URL> (3,168)
http://www.selleck.cn/products/polyphyllin-vii.html

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>  <CAS> (3,169)
1816294-67-3

>  <URL> (3,169)
http://www.selleck.cn/products/sr4370.html

$$$$

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1184173-73-6

>  <URL> (3,170)
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>  <Mol_ID> (3,175)
4850

>  <Formula> (3,175)
C32H31N3O5S

>  <MolWeight> (3,175)
569.67064

>  <Cat> (3,175)
S8788

>  <Name> (3,175)
CH7057288

>  <Synonyms> (3,175)
N/A

>  <Target> (3,175)
Trk receptor

>  <Form> (3,175)
Free Base

>  <CAS> (3,175)
2095616-82-1

>  <URL> (3,175)
http://www.selleck.cn/products/ch7057288.html

$$$$

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>  <Mol_ID> (3,176)
4851

>  <Formula> (3,176)
C27H29N5O3

>  <MolWeight> (3,176)
471.55086

>  <Cat> (3,176)
S8791

>  <Name> (3,176)
Zanubrutinib (BGB-3111)

>  <Synonyms> (3,176)
N/A

>  <Target> (3,176)
BTK

>  <Form> (3,176)
Free Base

>  <CAS> (3,176)
1691249-45-2

>  <URL> (3,176)
http://www.selleck.cn/products/zanubrutini-bgb-3111.html

$$$$

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>  <Mol_ID> (3,177)
4853

>  <Formula> (3,177)
C22H16F4N4OS

>  <MolWeight> (3,177)
460.4472528

>  <Cat> (3,177)
S8793

>  <Name> (3,177)
ULK-101

>  <Synonyms> (3,177)
N/A

>  <Target> (3,177)
Autophagy,ULK

>  <Form> (3,177)
Free Base

>  <CAS> (3,177)
2443816-45-1

>  <URL> (3,177)
http://www.selleck.cn/products/ulk-101.html

$$$$

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>  <Mol_ID> (3,178)
4854

>  <Formula> (3,178)
C27H23FN4O4

>  <MolWeight> (3,178)
486.4943232

>  <Cat> (3,178)
S8795

>  <Name> (3,178)
FDL169

>  <Synonyms> (3,178)
N/A

>  <Target> (3,178)
CFTR

>  <Form> (3,178)
Free Base

>  <CAS> (3,178)
1628416-28-3

>  <URL> (3,178)
http://www.selleck.cn/products/fdl169.html

$$$$

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M  END
>  <Mol_ID> (3,179)
4855

>  <Formula> (3,179)
C18H23ClN4O

>  <MolWeight> (3,179)
346.85442

>  <Cat> (3,179)
S8438

>  <Name> (3,179)
T-3775440 HCl

>  <Synonyms> (3,179)
N/A

>  <Target> (3,179)
Histone Demethylase,LSD1

>  <Form> (3,179)
HCl

>  <CAS> (3,179)
1422535-52-1

>  <URL> (3,179)
http://www.selleck.cn/products/t-3775440-hcl.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,180)
4856

>  <Formula> (3,180)
C21H17N9O2S

>  <MolWeight> (3,180)
459.48378

>  <Cat> (3,180)
S8676

>  <Name> (3,180)
Glumetinib (SCC244)

>  <Synonyms> (3,180)
N/A

>  <Target> (3,180)
c-Met,RON

>  <Form> (3,180)
free base

>  <CAS> (3,180)
1642581-63-2

>  <URL> (3,180)
http://www.selleck.cn/products/glumetinib.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,181)
4857

>  <Formula> (3,181)
C21H17N3O2S

>  <MolWeight> (3,181)
375.44358

>  <Cat> (3,181)
S8704

>  <Name> (3,181)
iCRT14

>  <Synonyms> (3,181)
N/A

>  <Target> (3,181)
Wnt/beta-catenin

>  <Form> (3,181)
free base

>  <CAS> (3,181)
677331-12-3

>  <URL> (3,181)
http://www.selleck.cn/products/icrt14.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,182)
4858

>  <Formula> (3,182)
C26H32ClN7O5

>  <MolWeight> (3,182)
558.02918

>  <Cat> (3,182)
S8735

>  <Name> (3,182)
BI-3812

>  <Synonyms> (3,182)
N/A

>  <Target> (3,182)
Bcl-6

>  <Form> (3,182)
free base

>  <CAS> (3,182)
2166387-64-8

>  <URL> (3,182)
http://www.selleck.cn/products/bi-3812.html

$$$$

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M  END
>  <Mol_ID> (3,183)
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>  <Formula> (3,183)
C21H24N4O4

>  <MolWeight> (3,183)
396.43966

>  <Cat> (3,183)
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>  <Name> (3,183)
SKLB-23bb

>  <Synonyms> (3,183)
N/A

>  <Target> (3,183)
HDAC

>  <Form> (3,183)
free base

>  <CAS> (3,183)
1815580-06-3

>  <URL> (3,183)
http://www.selleck.cn/products/sklb-23bb.html

$$$$

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>  <Mol_ID> (3,184)
4860

>  <Formula> (3,184)
C31H34N4O2

>  <MolWeight> (3,184)
494.62726

>  <Cat> (3,184)
S8746

>  <Name> (3,184)
H3B-5942

>  <Synonyms> (3,184)
N/A

>  <Target> (3,184)
Estrogen/progestogen Receptor

>  <Form> (3,184)
free base

>  <CAS> (3,184)
2052128-15-9

>  <URL> (3,184)
http://www.selleck.cn/products/h3b-5942.html

$$$$

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M  END
>  <Mol_ID> (3,185)
4861

>  <Formula> (3,185)
C34H38N2O4

>  <MolWeight> (3,185)
538.67652

>  <Cat> (3,185)
S8818

>  <Name> (3,185)
V-9302

>  <Synonyms> (3,185)
N/A

>  <Target> (3,185)
Amino acid transporter

>  <Form> (3,185)
free base

>  <CAS> (3,185)
1855871-76-9

>  <URL> (3,185)
http://www.selleck.cn/products/v-9302.html

$$$$

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>  <Mol_ID> (3,186)
4862

>  <Formula> (3,186)
C25H28N4O2S

>  <MolWeight> (3,186)
448.58042

>  <Cat> (3,186)
S8826

>  <Name> (3,186)
BAY-293

>  <Synonyms> (3,186)
N/A

>  <Target> (3,186)
Ras

>  <Form> (3,186)
free base

>  <CAS> (3,186)
2244904-70-7

>  <URL> (3,186)
http://www.selleck.cn/products/bay-293.html

$$$$

csChFnd80/01132616052D

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2162982-11-6

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c-Met

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free base

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943540-74-7

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1818314-88-3

>  <URL> (3,189)
http://www.selleck.cn/products/bms-1166.html

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2328073-61-4

>  <URL> (3,190)
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M  END
>  <Mol_ID> (3,191)
4867

>  <Formula> (3,191)
C25H23N5O2S

>  <MolWeight> (3,191)
457.54742

>  <Cat> (3,191)
S8867

>  <Name> (3,191)
Bentamapimod (AS602801)

>  <Synonyms> (3,191)
N/A

>  <Target> (3,191)
JNK

>  <Form> (3,191)
free base

>  <CAS> (3,191)
848344-36-5

>  <URL> (3,191)
http://www.selleck.cn/products/bentamapimod.html

$$$$

csChFnd80/01132616052D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,192)
4869

>  <Formula> (3,192)
C17H17BrF3N7O2S

>  <MolWeight> (3,192)
520.3267896

>  <Cat> (3,192)
S8872

>  <Name> (3,192)
GSK8612

>  <Synonyms> (3,192)
N/A

>  <Target> (3,192)
TBK1

>  <Form> (3,192)
free base

>  <CAS> (3,192)
2361659-62-1

>  <URL> (3,192)
http://www.selleck.cn/products/gsk8612.html

$$$$

csChFnd80/01132616052D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,193)
4871

>  <Formula> (3,193)
C22H25NO3

>  <MolWeight> (3,193)
351.4388

>  <Cat> (3,193)
S2933

>  <Name> (3,193)
AM580

>  <Synonyms> (3,193)
N/A

>  <Target> (3,193)
Retinoid Receptor

>  <Form> (3,193)
Free Base

>  <CAS> (3,193)
102121-60-8

>  <URL> (3,193)
http://www.selleck.cn/products/am580.html

$$$$

csChFnd80/01132616052D

 40 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,194)
4872

>  <Formula> (3,194)
C26H29Cl4FN6O3

>  <MolWeight> (3,194)
634.3572632

>  <Cat> (3,194)
S2934

>  <Name> (3,194)
Ensartinib (X-396) dihydrochloride

>  <Synonyms> (3,194)
N/A

>  <Target> (3,194)
ALK

>  <Form> (3,194)
Dihydrochloride

>  <CAS> (3,194)
2137030-98-7

>  <URL> (3,194)
http://www.selleck.cn/products/ensartinib-dihydrochloride.html

$$$$

csChFnd80/01132616052D

 58 60  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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 25 34  1  0  0  0  0
 29 35  2  0  0  0  0
 31 36  1  6  0  0  0
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 41 43  2  0  0  0  0
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 42 45  1  0  0  0  0
 44 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  1  0  0  0
 46 50  1  6  0  0  0
 47 51  1  6  0  0  0
 47 48  1  0  0  0  0
 48 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
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M  END
>  <Mol_ID> (3,195)
4873

>  <Formula> (3,195)
C42H69NO15

>  <MolWeight> (3,195)
827.99496

>  <Cat> (3,195)
S4421

>  <Name> (3,195)
Josamycin

>  <Synonyms> (3,195)
EN-141, Kitasamycin A3, Leucomycin A3, Turimycin A5

>  <Target> (3,195)
Antibiotics

>  <Form> (3,195)
Free Base

>  <CAS> (3,195)
16846-24-5

>  <URL> (3,195)
http://www.selleck.cn/products/josamycin.html

$$$$

csChFnd80/01132616052D

 30 32  0  0  0  0  0  0  0  0999 V2000
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   15.7612    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8859    1.5874    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
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  4  5  2  0  0  0  0
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  1  6  2  0  0  0  0
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  3  7  1  0  0  0  0
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 17 18  2  0  0  0  0
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 21 22  1  0  0  0  0
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 27  1  1  0  0  0  0
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M  END
>  <Mol_ID> (3,196)
4878

>  <Formula> (3,196)
C21H16F3N3O3

>  <MolWeight> (3,196)
415.3652496

>  <Cat> (3,196)
S6526

>  <Name> (3,196)
SKLB 610

>  <Synonyms> (3,196)
N/A

>  <Target> (3,196)
FGFR,PDGFR,VEGFR

>  <Form> (3,196)
Free Base

>  <CAS> (3,196)
1125780-41-7

>  <URL> (3,196)
http://www.selleck.cn/products/sklb610.html

$$$$

csChFnd80/01132616052D

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  1 10  2  0  0  0  0
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  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
  8 13  1  0  0  0  0
 15 16  1  0  0  0  0
  7 15  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 19 23  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,197)
4879

>  <Formula> (3,197)
C17H16BrN3O2

>  <MolWeight> (3,197)
374.23184

>  <Cat> (3,197)
S6530

>  <Name> (3,197)
EBE-A22

>  <Synonyms> (3,197)
N/A

>  <Target> (3,197)
EGFR

>  <Form> (3,197)
Free Base

>  <CAS> (3,197)
229476-53-3

>  <URL> (3,197)
http://www.selleck.cn/products/ebe-a22.html

$$$$

csChFnd80/01132616052D

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 10  7  1  0  0  0  0
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189232-42-6

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1191911-27-9

>  <URL> (3,199)
http://www.selleck.cn/products/czc-54252.html

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1453208-66-6

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>  <URL> (3,202)
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M  END
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>  <Formula> (3,203)
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>  <MolWeight> (3,203)
316.43782

>  <Cat> (3,203)
S6552

>  <Name> (3,203)
CYM5541

>  <Synonyms> (3,203)
ML249

>  <Target> (3,203)
S1P Receptor

>  <Form> (3,203)
Free Base

>  <CAS> (3,203)
945128-26-7

>  <URL> (3,203)
http://www.selleck.cn/products/cym5541.html

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csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,204)
4887

>  <Formula> (3,204)
C14H15NO5S

>  <MolWeight> (3,204)
309.3376

>  <Cat> (3,204)
S6558

>  <Name> (3,204)
Irosustat (BN83495)

>  <Synonyms> (3,204)
STX64

>  <Target> (3,204)
Others

>  <Form> (3,204)
Free Base

>  <CAS> (3,204)
288628-05-7

>  <URL> (3,204)
http://www.selleck.cn/products/irosustat.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (3,205)
4890

>  <Formula> (3,205)
C18H17ClF3N3O3

>  <MolWeight> (3,205)
415.7940896

>  <Cat> (3,205)
S6564

>  <Name> (3,205)
ML348

>  <Synonyms> (3,205)
GNF-Pf-1127

>  <Target> (3,205)
Phospholipase (e.g. PLA)

>  <Form> (3,205)
Free Base

>  <CAS> (3,205)
899713-86-1

>  <URL> (3,205)
http://www.selleck.cn/products/ml348.html

$$$$

csChFnd80/01132616052D

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4891

>  <Formula> (3,206)
C14H12N2O4

>  <MolWeight> (3,206)
272.25608

>  <Cat> (3,206)
S6568

>  <Name> (3,206)
ML346

>  <Synonyms> (3,206)
N/A

>  <Target> (3,206)
HSP (HSP90)

>  <Form> (3,206)
Free Base

>  <CAS> (3,206)
100872-83-1

>  <URL> (3,206)
http://www.selleck.cn/products/ml346.html

$$$$

csChFnd80/01132616052D

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4892

>  <Formula> (3,207)
C15H14Cl2N2O3S

>  <MolWeight> (3,207)
373.25426

>  <Cat> (3,207)
S6572

>  <Name> (3,207)
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>  <Synonyms> (3,207)
N/A

>  <Target> (3,207)
Potassium Channel

>  <Form> (3,207)
Free Base

>  <CAS> (3,207)
825658-06-8

>  <URL> (3,207)
http://www.selleck.cn/products/ml335.html

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M  END
>  <Mol_ID> (3,208)
4897

>  <Formula> (3,208)
C27H38O3

>  <MolWeight> (3,208)
410.58882

>  <Cat> (3,208)
S6589

>  <Name> (3,208)
Norethisterone Enanthate

>  <Synonyms> (3,208)
Norethindrone Enanthate

>  <Target> (3,208)
Others

>  <Form> (3,208)
Free Base

>  <CAS> (3,208)
3836-23-5

>  <URL> (3,208)
http://www.selleck.cn/products/norethisterone-enanthate.html

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M  END
>  <Mol_ID> (3,209)
4898

>  <Formula> (3,209)
C26H33NaO8

>  <MolWeight> (3,209)
496.52519

>  <Cat> (3,209)
S6593

>  <Name> (3,209)
Methylprednisolone sodium succinate

>  <Synonyms> (3,209)
U-9088, 6¦Á-Methylprednisolone 21-hemisuccinate Sodium

>  <Target> (3,209)
Immunology & Inflammation related

>  <Form> (3,209)
Sodium succinate

>  <CAS> (3,209)
2375-03-3

>  <URL> (3,209)
http://www.selleck.cn/products/methylprednisolone-sodium-succinate.html

$$$$

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>  <Mol_ID> (3,210)
4899

>  <Formula> (3,210)
C30H32ClN7O2

>  <MolWeight> (3,210)
558.07378

>  <Cat> (3,210)
S6595

>  <Name> (3,210)
THZ531

>  <Synonyms> (3,210)
N/A

>  <Target> (3,210)
CDK

>  <Form> (3,210)
Free Base

>  <CAS> (3,210)
1702809-17-3

>  <URL> (3,210)
http://www.selleck.cn/products/thz531.html

$$$$

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>  <Mol_ID> (3,211)
4900

>  <Formula> (3,211)
C10H5N3O3

>  <MolWeight> (3,211)
215.165

>  <Cat> (3,211)
S6596

>  <Name> (3,211)
AG-126

>  <Synonyms> (3,211)
N/A

>  <Target> (3,211)
ERK

>  <Form> (3,211)
Free Base

>  <CAS> (3,211)
118409-62-4

>  <URL> (3,211)
http://www.selleck.cn/products/ag-126.html

$$$$

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509093-47-4

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422.32818

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S6599

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KM11060

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N/A

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CFTR

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Free Base

>  <CAS> (3,213)
774549-97-2

>  <URL> (3,213)
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MAO

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Free Base

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948841-07-4

>  <URL> (3,214)
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Free Base

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36341-25-0

>  <URL> (3,215)
http://www.selleck.cn/products/yl-109.html

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1638250-96-0

>  <URL> (3,216)
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M  END
>  <Mol_ID> (3,217)
4906

>  <Formula> (3,217)
C16H16N6

>  <MolWeight> (3,217)
292.33844

>  <Cat> (3,217)
S6617

>  <Name> (3,217)
MSX-122

>  <Synonyms> (3,217)
Q-122

>  <Target> (3,217)
CXCR

>  <Form> (3,217)
Free Base

>  <CAS> (3,217)
897657-95-3

>  <URL> (3,217)
http://www.selleck.cn/products/msx-122.html

$$$$

csChFnd80/01132616052D

 32 34  0  0  0  0  0  0  0  0999 V2000
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 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (3,218)
4907

>  <Formula> (3,218)
C22H21BrCl2N6O

>  <MolWeight> (3,218)
536.25174

>  <Cat> (3,218)
S6619

>  <Name> (3,218)
ABT 702 dihydrochloride

>  <Synonyms> (3,218)
N/A

>  <Target> (3,218)
Adenosine Kinase

>  <Form> (3,218)
Dihydrochloride

>  <CAS> (3,218)
1188890-28-9

>  <URL> (3,218)
http://www.selleck.cn/products/abt-702-dihydrochloride.html

$$$$

csChFnd80/01132616052D

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 11  2  1  1  0  0  0
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M  END
>  <Mol_ID> (3,219)
4908

>  <Formula> (3,219)
C19H21ClFN3O4S

>  <MolWeight> (3,219)
441.9041432

>  <Cat> (3,219)
S6620

>  <Name> (3,219)
Danirixin (GSK1325756)

>  <Synonyms> (3,219)
N/A

>  <Target> (3,219)
CXCR,Interleukins

>  <Form> (3,219)
Free Base

>  <CAS> (3,219)
954126-98-8

>  <URL> (3,219)
http://www.selleck.cn/products/danirixin.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (3,220)
4910

>  <Formula> (3,220)
C17H16N8

>  <MolWeight> (3,220)
332.36254

>  <Cat> (3,220)
S6623

>  <Name> (3,220)
APY29

>  <Synonyms> (3,220)
N/A

>  <Target> (3,220)
IRE1

>  <Form> (3,220)
Free Base

>  <CAS> (3,220)
1216665-49-4

>  <URL> (3,220)
http://www.selleck.cn/products/apy29.html

$$$$

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Temsavir (BMS-626529)

>  <Synonyms> (3,221)
N/A

>  <Target> (3,221)
HIV Protease

>  <Form> (3,221)
Free Base

>  <CAS> (3,221)
701213-36-7

>  <URL> (3,221)
http://www.selleck.cn/products/temsavir-bms-626529.html

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4913

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>  <MolWeight> (3,222)
375.3675064

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S6626

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Brequinar (DUP785)

>  <Synonyms> (3,222)
NSC 368390

>  <Target> (3,222)
Dehydrogenase

>  <Form> (3,222)
Free Base

>  <CAS> (3,222)
96187-53-0

>  <URL> (3,222)
http://www.selleck.cn/products/brequinar.html

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4915

>  <Formula> (3,223)
C17H12N4O2S

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336.36778

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S6628

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E7820

>  <Synonyms> (3,223)
N/A

>  <Target> (3,223)
Others

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Free Base

>  <CAS> (3,223)
289483-69-8

>  <URL> (3,223)
http://www.selleck.cn/products/e7820.html

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4916

>  <Formula> (3,224)
C21H15F2N3O3S

>  <MolWeight> (3,224)
427.4239064

>  <Cat> (3,224)
S6629

>  <Name> (3,224)
GNE-617

>  <Synonyms> (3,224)
N/A

>  <Target> (3,224)
NAMPT

>  <Form> (3,224)
Free Base

>  <CAS> (3,224)
1362154-70-8

>  <URL> (3,224)
http://www.selleck.cn/products/gne-617.html

$$$$

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>  <Formula> (3,225)
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S6631

>  <Name> (3,225)
Belotecan (CKD-602) hydrochloride

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N/A

>  <Target> (3,225)
Topoisomerase

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Hydrochloride

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213819-48-8

>  <URL> (3,225)
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303997-35-5

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  1 14  1  0  0  0  0
 11  2  1  1  0  0  0
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  4  6  1  0  0  0  0
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  5 16  1  0  0  0  0
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  6  7  2  0  0  0  0
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  8 19  2  0  0  0  0
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  9 23  1  0  0  0  0
  9 26  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
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 18 22  1  0  0  0  0
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 27 29  1  0  0  0  0
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M  END
>  <Mol_ID> (3,230)
4925

>  <Formula> (3,230)
C20H21N7O3

>  <MolWeight> (3,230)
407.42584

>  <Cat> (3,230)
S6646

>  <Name> (3,230)
Ciforadenant?(CPI-444)

>  <Synonyms> (3,230)
V81444

>  <Target> (3,230)
Adenosine Receptor

>  <Form> (3,230)
Free Base

>  <CAS> (3,230)
1202402-40-1

>  <URL> (3,230)
http://www.selleck.cn/products/cpi-444.html

$$$$

csChFnd80/01132616052D

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  1  3  2  0  0  0  0
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  1  6  1  0  0  0  0
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  6  7  1  0  0  0  0
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 10 12  2  0  0  0  0
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 13 18  2  0  0  0  0
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 16 20  2  0  0  0  0
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 18 22  1  0  0  0  0
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M  END
>  <Mol_ID> (3,231)
4927

>  <Formula> (3,231)
C20H17FN2O3S

>  <MolWeight> (3,231)
384.4239832

>  <Cat> (3,231)
S6655

>  <Name> (3,231)
WM-8014

>  <Synonyms> (3,231)
N/A

>  <Target> (3,231)
Histone Acetyltransferase

>  <Form> (3,231)
Free Base

>  <CAS> (3,231)
2055397-18-5

>  <URL> (3,231)
http://www.selleck.cn/products/wm-8014.html

$$$$

csChFnd80/01132616052D

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  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
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  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
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 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
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M  END
>  <Mol_ID> (3,232)
4928

>  <Formula> (3,232)
C18H17BrN2O3

>  <MolWeight> (3,232)
389.24318

>  <Cat> (3,232)
S6710

>  <Name> (3,232)
SGC-GAK-1

>  <Synonyms> (3,232)
N/A

>  <Target> (3,232)
Serine/threonin kinase

>  <Form> (3,232)
Free Base

>  <CAS> (3,232)
2226517-76-4

>  <URL> (3,232)
http://www.selleck.cn/products/sgc-gak-1.html

$$$$

csChFnd80/01132616052D

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  4  8  1  0  0  0  0
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M  END
>  <Mol_ID> (3,233)
4929

>  <Formula> (3,233)
C15H9N3O

>  <MolWeight> (3,233)
247.25146

>  <Cat> (3,233)
S6711

>  <Name> (3,233)
IQ-1S

>  <Synonyms> (3,233)
N/A

>  <Target> (3,233)
JNK

>  <Form> (3,233)
Free Base

>  <CAS> (3,233)
23146-22-7

>  <URL> (3,233)
http://www.selleck.cn/products/iq-1s.html

$$$$

csChFnd80/01132616052D

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ROR

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Free Base

>  <CAS> (3,241)
1335106-03-0

>  <URL> (3,241)
http://www.selleck.cn/products/sr1001.html

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>  <Name> (3,242)
MK1064

>  <Synonyms> (3,242)
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>  <Target> (3,242)
OX Receptor

>  <Form> (3,242)
Free Base

>  <CAS> (3,242)
1207253-08-4

>  <URL> (3,242)
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>  <URL> (3,243)
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csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,244)
4943

>  <Formula> (3,244)
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316.0865832

>  <Cat> (3,244)
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>  <Name> (3,244)
IDO-IN-1

>  <Synonyms> (3,244)
N/A

>  <Target> (3,244)
IDO/TDO

>  <Form> (3,244)
Free Base

>  <CAS> (3,244)
914638-30-5

>  <URL> (3,244)
http://www.selleck.cn/products/ido-in-1.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,245)
4945

>  <Formula> (3,245)
C22H25ClN6O

>  <MolWeight> (3,245)
424.9265

>  <Cat> (3,245)
S6730

>  <Name> (3,245)
CC-401 Hydrochloride

>  <Synonyms> (3,245)
N/A

>  <Target> (3,245)
JNK

>  <Form> (3,245)
Hydrochloride

>  <CAS> (3,245)
1438391-30-0

>  <URL> (3,245)
http://www.selleck.cn/products/cc-401-hydrochloride.html

$$$$

csChFnd80/01132616052D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,246)
4946

>  <Formula> (3,246)
C18H15NO4

>  <MolWeight> (3,246)
309.316

>  <Cat> (3,246)
S6732

>  <Name> (3,246)
7ACC2

>  <Synonyms> (3,246)
N/A

>  <Target> (3,246)
MCT

>  <Form> (3,246)
Free Base

>  <CAS> (3,246)
1472624-85-3

>  <URL> (3,246)
http://www.selleck.cn/products/7acc2.html

$$$$

csChFnd80/01132616052D

 27 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,247)
4948

>  <Formula> (3,247)
C19H22Cl2FN5

>  <MolWeight> (3,247)
410.3158832

>  <Cat> (3,247)
S6734

>  <Name> (3,247)
PF-670462

>  <Synonyms> (3,247)
N/A

>  <Target> (3,247)
Casein Kinase

>  <Form> (3,247)
Free Base

>  <CAS> (3,247)
950912-80-8

>  <URL> (3,247)
http://www.selleck.cn/products/pf-670462.html

$$$$

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1392116-14-1

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PRMT

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Free Base

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587850-67-7

>  <URL> (3,249)
http://www.selleck.cn/products/c7280948.html

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PARP

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92831-11-3

>  <URL> (3,250)
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4952

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N/A

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Chk,JNK

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Free Base

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929007-72-7

>  <URL> (3,251)
http://www.selleck.cn/products/db07268.html

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>  <CAS> (3,252)
30544-47-9

>  <URL> (3,252)
http://www.selleck.cn/products/etofenamate.html

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Sirtuin

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309271-94-1

>  <URL> (3,253)
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PARP,Wnt/beta-catenin

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Free Base

>  <CAS> (3,254)
664993-53-7

>  <URL> (3,254)
http://www.selleck.cn/products/jw55.html

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>  <Formula> (3,255)
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>  <MolWeight> (3,255)
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>  <Name> (3,255)
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>  <Synonyms> (3,255)
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>  <Target> (3,255)
GPR

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Free Base

>  <CAS> (3,255)
832714-46-2

>  <URL> (3,255)
http://www.selleck.cn/products/apd668.html

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>  <Formula> (3,256)
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>  <Synonyms> (3,256)
N/A

>  <Target> (3,256)
Topoisomerase

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>  <CAS> (3,256)
522650-83-5

>  <URL> (3,256)
http://www.selleck.cn/products/sw-044248.html

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N/A

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DUB

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1991986-30-1

>  <URL> (3,257)
http://www.selleck.cn/products/ml364.html

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>  <Synonyms> (3,258)
N/A

>  <Target> (3,258)
Dehydrogenase

>  <Form> (3,258)
Free Base

>  <CAS> (3,258)
1126084-37-4

>  <URL> (3,258)
http://www.selleck.cn/products/asp-9521.html

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4961

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N/A

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>  <Form> (3,259)
Free Base

>  <CAS> (3,259)
38136-70-8

>  <URL> (3,259)
http://www.selleck.cn/products/brevianamide-f.html

$$$$

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>  <Formula> (3,260)
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>  <MolWeight> (3,260)
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>  <Cat> (3,260)
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Rho

>  <Form> (3,260)
Free Base

>  <CAS> (3,260)
429653-73-6

>  <URL> (3,260)
http://www.selleck.cn/products/y16.html

$$$$

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>  <Target> (3,262)
HSP (HSP90)

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>  <CAS> (3,262)
1260533-36-5

>  <URL> (3,262)
http://www.selleck.cn/products/tas-116.html

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DPP

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Free Base

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150080-09-4

>  <URL> (3,263)
http://www.selleck.cn/products/talabostat.html

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>  <MolWeight> (3,264)
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>  <Cat> (3,264)
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CXCR

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473727-83-2

>  <URL> (3,264)
http://www.selleck.cn/products/sch-527123.html

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>  <URL> (3,265)
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  4 34  1  0  0  0  0
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M  END
>  <Mol_ID> (3,266)
4970

>  <Formula> (3,266)
C29H31N7O3

>  <MolWeight> (3,266)
525.60154

>  <Cat> (3,266)
S8781

>  <Name> (3,266)
Selpercatinib (LOXO-292)

>  <Synonyms> (3,266)
ARRY-192

>  <Target> (3,266)
c-RET

>  <Form> (3,266)
Free Base

>  <CAS> (3,266)
2152628-33-4

>  <URL> (3,266)
http://www.selleck.cn/products/loxo-292.html

$$$$

csChFnd80/01132616052D

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 11 14  1  0  0  0  0
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 19 22  1  0  0  0  0
 22 24  1  0  0  0  0
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M  END
>  <Mol_ID> (3,267)
4971

>  <Formula> (3,267)
C23H20N6O

>  <MolWeight> (3,267)
396.4445

>  <Cat> (3,267)
S8814

>  <Name> (3,267)
zipalertinib

>  <Synonyms> (3,267)
CLN-081, TPC-064,TAS6417

>  <Target> (3,267)
EGFR

>  <Form> (3,267)
Free Base

>  <CAS> (3,267)
1661854-97-2

>  <URL> (3,267)
http://www.selleck.cn/products/tas6417.html

$$$$

csChFnd80/01132616052D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (3,268)
4972

>  <Formula> (3,268)
C19H13F5N6

>  <MolWeight> (3,268)
420.338736

>  <Cat> (3,268)
S8820

>  <Name> (3,268)
Unesbulin (PTC596)

>  <Synonyms> (3,268)
N/A

>  <Target> (3,268)
Apoptosis related,Bcl-2,BMI-1

>  <Form> (3,268)
Free Base

>  <CAS> (3,268)
1610964-64-1

>  <URL> (3,268)
http://www.selleck.cn/products/ptc596.html

$$$$

csChFnd80/01132616052D

 27 28  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
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  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 16  1  0  0  0  0
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M  END
>  <Mol_ID> (3,269)
4973

>  <Formula> (3,269)
C22H33ClN2O2

>  <MolWeight> (3,269)
392.96262

>  <Cat> (3,269)
S8828

>  <Name> (3,269)
Gboxin

>  <Synonyms> (3,269)
N/A

>  <Target> (3,269)
ATPase,OXPHOS

>  <Form> (3,269)
Free Base

>  <CAS> (3,269)
2101315-36-8

>  <URL> (3,269)
http://www.selleck.cn/products/gboxin.html

$$$$

csChFnd80/01132616052D

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2230820-11-6

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FGFR

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Free Base

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1448169-71-8

>  <URL> (3,273)
http://www.selleck.cn/products/tas-120.html

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>  <Synonyms> (3,274)
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>  <Target> (3,274)
Raf

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Free Base

>  <CAS> (3,274)
1446113-23-0

>  <URL> (3,274)
http://www.selleck.cn/products/belvarafenib.html

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>  <Target> (3,275)
PARG

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Free Base

>  <CAS> (3,275)
1945950-21-9

>  <URL> (3,275)
http://www.selleck.cn/products/pdd00017273.html

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BAI1

>  <Synonyms> (3,276)
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>  <Target> (3,276)
Bcl-2

>  <Form> (3,276)
Free Base

>  <CAS> (3,276)
335165-68-9

>  <URL> (3,276)
http://www.selleck.cn/products/bai1.html

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1315355-93-1

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IKE

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1801530-11-9

>  <URL> (3,278)
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2375840-87-0

>  <URL> (3,279)
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M  END
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>  <MolWeight> (3,280)
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>  <Synonyms> (3,280)
N/A

>  <Target> (3,280)
PDE

>  <Form> (3,280)
Free Base

>  <CAS> (3,280)
1628260-79-6

>  <URL> (3,280)
http://www.selleck.cn/products/ziritaxestat.html

$$$$

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>  <Mol_ID> (3,281)
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>  <Formula> (3,281)
C29H38N8O2

>  <MolWeight> (3,281)
530.66442

>  <Cat> (3,281)
S8899

>  <Name> (3,281)
FF-10101

>  <Synonyms> (3,281)
N/A

>  <Target> (3,281)
FLT3

>  <Form> (3,281)
Free Base

>  <CAS> (3,281)
1472797-69-5

>  <URL> (3,281)
http://www.selleck.cn/products/ff-10101.html

$$$$

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>  <Mol_ID> (3,282)
4988

>  <Formula> (3,282)
C29H34FN5O5

>  <MolWeight> (3,282)
551.6091632

>  <Cat> (3,282)
S8901

>  <Name> (3,282)
Taletrectinib (DS-6051b)

>  <Synonyms> (3,282)
AB-106

>  <Target> (3,282)
ROS1,Trk receptor

>  <Form> (3,282)
Free Base

>  <CAS> (3,282)
1505515-69-4

>  <URL> (3,282)
http://www.selleck.cn/products/ds-6051b.html

$$$$

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>  <Mol_ID> (3,283)
4989

>  <Formula> (3,283)
C14H13N3

>  <MolWeight> (3,283)
223.27312

>  <Cat> (3,283)
S9519

>  <Name> (3,283)
Fadrozole (CGS16949A)

>  <Synonyms> (3,283)
CGS16949A

>  <Target> (3,283)
Aromatase

>  <Form> (3,283)
Free Base

>  <CAS> (3,283)
102676-47-1

>  <URL> (3,283)
http://www.selleck.cn/products/fadrozole.html

$$$$

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    3.8434    3.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0262    8.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1234    9.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7234    9.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3727    5.8708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0703    4.6626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0703    7.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3727    3.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2 29  1  0  0  0  0
 38  3  1  6  0  0  0
 39  4  1  6  0  0  0
  5 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7 40  2  0  0  0  0
  8 41  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  1  0  0  0
 11 13  1  0  0  0  0
 11 16  1  1  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 19  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 26  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  2  0  0  0  0
 19 29  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 31  1  0  0  0  0
 23 32  2  0  0  0  0
 24 25  1  0  0  0  0
 26 35  1  0  0  0  0
 27 36  2  0  0  0  0
 28 29  1  0  0  0  0
 30 34  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
>  <Mol_ID> (3,284)
4990

>  <Formula> (3,284)
C32H37NO8

>  <MolWeight> (3,284)
563.63808

>  <Cat> (3,284)
S9520

>  <Name> (3,284)
Lasofoxifene Tartrate

>  <Synonyms> (3,284)
N/A

>  <Target> (3,284)
Estrogen/progestogen Receptor

>  <Form> (3,284)
Free Base

>  <CAS> (3,284)
190791-29-8

>  <URL> (3,284)
http://www.selleck.cn/products/lasofoxifene-tartrate.html

$$$$

csChFnd80/01132616052D

 28 30  0  0  0  0  0  0  0  0999 V2000
   10.8918    8.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8918    6.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6793    6.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4668    6.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4668    8.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6793    9.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    6.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    6.9883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    4.8953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4707    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6832    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6832    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4707    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8918    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1000    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3084    6.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    4.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
  2 23  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (3,285)
4991

>  <Formula> (3,285)
C21H25N3O4

>  <MolWeight> (3,285)
383.4409

>  <Cat> (3,285)
S2184

>  <Name> (3,285)
WDR5-0103

>  <Synonyms> (3,285)
WD-Repeat Protein 5-0103

>  <Target> (3,285)
Histone Methyltransferase,WDR5

>  <Form> (3,285)
Free Base

>  <CAS> (3,285)
890190-22-4

>  <URL> (3,285)
http://www.selleck.cn/products/wdr5-0103.html

$$$$

csChFnd80/01132616052D

 21 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5497    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1871    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3996    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6119    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8245    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  1 19  1  0  0  0  0
  3 20  1  6  0  0  0
  2 21  1  1  0  0  0
M  END
>  <Mol_ID> (3,286)
4992

>  <Formula> (3,286)
C18H37NO2

>  <MolWeight> (3,286)
299.49188

>  <Cat> (3,286)
S2210

>  <Name> (3,286)
Sphingosine

>  <Synonyms> (3,286)
2-amino-4-trans-octadecene-1,3-diol,C18 Sphingosine

>  <Target> (3,286)
Others

>  <Form> (3,286)
Free Base

>  <CAS> (3,286)
123-78-4

>  <URL> (3,286)
http://www.selleck.cn/products/sphingosine.html

$$$$

csChFnd80/01132616052D

 28 32  0  0  0  0  0  0  0  0999 V2000
    6.9865    7.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1993    7.2424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1993    5.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9830    5.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752    5.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752    7.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2328    4.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2677    3.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6722    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5673    5.1385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250    5.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743    5.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1548    5.0104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0792    3.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3699    2.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7819    2.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4803    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7802    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3775    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6759    1.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3340    2.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7658    1.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8285    0.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4592    0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274    1.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644    3.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  8  9  2  0  0  0  0
  7  9  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 13 11  1  6  0  0  0
 10 11  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
  9 17  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,287)
4993

>  <Formula> (3,287)
C23H21N3O2

>  <MolWeight> (3,287)
371.43174

>  <Cat> (3,287)
S2212

>  <Name> (3,287)
AIM-100

>  <Synonyms> (3,287)
N/A

>  <Target> (3,287)
ACK

>  <Form> (3,287)
Free Base

>  <CAS> (3,287)
873305-35-2

>  <URL> (3,287)
http://www.selleck.cn/products/aim-100.html

$$$$

csChFnd80/01132616052D

 37 41  0  0  0  0  0  0  0  0999 V2000
   10.8165    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5128   11.1586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5994    1.6734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4041    5.5464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4479   10.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9475   12.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8178   10.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3174   12.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2526   11.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1430   10.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7082    9.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3383    9.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6433    8.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9036    7.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2087    7.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8389    6.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5994    3.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0343    5.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0991    6.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7292    6.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5338    7.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7940    7.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5986    8.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2286    8.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2 29  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5 18  1  0  0  0  0
  6 29  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
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N/A

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Free Base

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334951-90-5

>  <URL> (3,288)
http://www.selleck.cn/products/bibf-0775.html

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4998

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C18H18N2O3

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310.34712

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S6514

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SU5408

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VEGFR2 Kinase Inhibitor I

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VEGFR

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Free Base

>  <CAS> (3,289)
15966-93-5

>  <URL> (3,289)
http://www.selleck.cn/products/su5408.html

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4999

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C19H23N3O2

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325.40482

>  <Cat> (3,290)
S6548

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NKL 22

>  <Synonyms> (3,290)
N/A

>  <Target> (3,290)
HDAC

>  <Form> (3,290)
Free Base

>  <CAS> (3,290)
537034-15-4

>  <URL> (3,290)
http://www.selleck.cn/products/nkl-22.html

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5001

>  <Formula> (3,291)
C31H41NO4

>  <MolWeight> (3,291)
491.66154

>  <Cat> (3,291)
S6647

>  <Name> (3,291)
Bardoxolone

>  <Synonyms> (3,291)
CDDO, RTA 401

>  <Target> (3,291)
Nrf2

>  <Form> (3,291)
Free Base

>  <CAS> (3,291)
218600-44-3

>  <URL> (3,291)
http://www.selleck.cn/products/bardoxolone.html

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>  <Formula> (3,292)
C22H18F5N3O4

>  <MolWeight> (3,292)
483.388036

>  <Cat> (3,292)
S6649

>  <Name> (3,292)
E7046 (ER-886406)

>  <Synonyms> (3,292)
Palupiprant, AN0025

>  <Target> (3,292)
Prostaglandin Receptor

>  <Form> (3,292)
Free Base

>  <CAS> (3,292)
1369489-71-3

>  <URL> (3,292)
http://www.selleck.cn/products/e7046.html

$$$$

csChFnd80/01132616052D

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 11  5  1  6  0  0  0
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M  END
>  <Mol_ID> (3,293)
5004

>  <Formula> (3,293)
C19H16BrNO2

>  <MolWeight> (3,293)
370.23984

>  <Cat> (3,293)
S6651

>  <Name> (3,293)
G15 (GRB-G15)

>  <Synonyms> (3,293)
N/A

>  <Target> (3,293)
Estrogen/progestogen Receptor,GPR,GPR

>  <Form> (3,293)
Free Base

>  <CAS> (3,293)
1161002-05-6

>  <URL> (3,293)
http://www.selleck.cn/products/g15.html

$$$$

csChFnd80/01132616052D

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  7  8  2  0  0  0  0
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 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
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M  END
>  <Mol_ID> (3,294)
5005

>  <Formula> (3,294)
C17H17N3O

>  <MolWeight> (3,294)
279.33638

>  <Cat> (3,294)
S6652

>  <Name> (3,294)
H-151

>  <Synonyms> (3,294)
N/A

>  <Target> (3,294)
STING

>  <Form> (3,294)
Free Base

>  <CAS> (3,294)
941987-60-6

>  <URL> (3,294)
http://www.selleck.cn/products/h-151.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (3,295)
5009

>  <Formula> (3,295)
C25H20N4O2

>  <MolWeight> (3,295)
408.4519

>  <Cat> (3,295)
S6658

>  <Name> (3,295)
ETC-206 (AUM 001)

>  <Synonyms> (3,295)
ETC-1907206

>  <Target> (3,295)
MNK

>  <Form> (3,295)
Free Base

>  <CAS> (3,295)
1464151-33-4

>  <URL> (3,295)
http://www.selleck.cn/products/etc-206.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (3,296)
5011

>  <Formula> (3,296)
C26H21Cl3N8

>  <MolWeight> (3,296)
551.85754

>  <Cat> (3,296)
S6660

>  <Name> (3,296)
B-Raf inhibitor 1 (Compound 13) dihydrochloride

>  <Synonyms> (3,296)
N/A

>  <Target> (3,296)
Raf

>  <Form> (3,296)
dihydrochloride

>  <CAS> (3,296)
1191385-19-9

>  <URL> (3,296)
http://www.selleck.cn/products/b-raf-inhibitor-1-dihydrochlorid.html

$$$$

csChFnd80/01132616052D

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1630808-89-7

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329198-87-0

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>  <URL> (3,300)
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   10.9143    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3392    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4274    0.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  8  1  0  0  0  0
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M  END
>  <Mol_ID> (3,301)
5020

>  <Formula> (3,301)
C18H26O5

>  <MolWeight> (3,301)
322.39604

>  <Cat> (3,301)
S6674

>  <Name> (3,301)
Cytosporone B

>  <Synonyms> (3,301)
N/A

>  <Target> (3,301)
Nur77

>  <Form> (3,301)
Free Base

>  <CAS> (3,301)
321661-62-5

>  <URL> (3,301)
http://www.selleck.cn/products/cytosporone-b.html

$$$$

csChFnd80/01132616052D

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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
  3 10  2  0  0  0  0
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  2 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,302)
5021

>  <Formula> (3,302)
C13H9NOSe

>  <MolWeight> (3,302)
274.17666

>  <Cat> (3,302)
S6676

>  <Name> (3,302)
Ebselen

>  <Synonyms> (3,302)
DR 3305, SPI-1005, PZ-51, CCG-39161

>  <Target> (3,302)
COVID-19,HIV

>  <Form> (3,302)
Free Base

>  <CAS> (3,302)
60940-34-3

>  <URL> (3,302)
http://www.selleck.cn/products/ebselen.html

$$$$

csChFnd80/01132616052D

 25 28  0  0  0  0  0  0  0  0999 V2000
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  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
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  7 11  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  9 14  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
  7 18  1  0  0  0  0
  5 10  1  0  0  0  0
  2 24  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,303)
5023

>  <Formula> (3,303)
C20H14ClN3O

>  <MolWeight> (3,303)
347.79766

>  <Cat> (3,303)
S6680

>  <Name> (3,303)
L-779450

>  <Synonyms> (3,303)
L-779,450

>  <Target> (3,303)
Raf

>  <Form> (3,303)
Free Base

>  <CAS> (3,303)
303727-31-3

>  <URL> (3,303)
http://www.selleck.cn/products/l-779450.html

$$$$

csChFnd80/01132616052D

 33 36  0  0  0  0  0  0  0  0999 V2000
   16.7649    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5524    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7649    0.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9773    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3400    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1276    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9151    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0  0  0  0
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 12 13  1  0  0  0  0
  8 12  1  0  0  0  0
  5  6  1  0  0  0  0
  2  5  1  0  0  0  0
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M  END
>  <Mol_ID> (3,304)
5026

>  <Formula> (3,304)
C23H24N4O6

>  <MolWeight> (3,304)
452.45986

>  <Cat> (3,304)
S6689

>  <Name> (3,304)
Merimepodib

>  <Synonyms> (3,304)
Merimempodib; MMPD; VI-21,497; VX-497

>  <Target> (3,304)
Dehydrogenase,HCV

>  <Form> (3,304)
Free Base

>  <CAS> (3,304)
198821-22-6

>  <URL> (3,304)
http://www.selleck.cn/products/merimepodib.html

$$$$

csChFnd80/01132616052D

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 15 16  1  0  0  0  0
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 19 20  1  0  0  0  0
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M  END
>  <Mol_ID> (3,305)
5027

>  <Formula> (3,305)
C19H32O4

>  <MolWeight> (3,305)
324.45498

>  <Cat> (3,305)
S6690

>  <Name> (3,305)
TOFA (5-(Tetradecyloxy)-2-furoic acid)

>  <Synonyms> (3,305)
RMI14514, MDL14514

>  <Target> (3,305)
Acetyl-CoA carboxylase

>  <Form> (3,305)
Free Base

>  <CAS> (3,305)
54857-86-2

>  <URL> (3,305)
http://www.selleck.cn/products/tofa-rmi14514.html

$$$$

csChFnd80/01132616052D

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Akt

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Free Base

>  <CAS> (3,306)
1402608-02-9

>  <URL> (3,306)
http://www.selleck.cn/products/bay1125976.html

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N/A

>  <Target> (3,307)
FGFR,VEGFR

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>  <CAS> (3,307)
1430723-35-5

>  <URL> (3,307)
http://www.selleck.cn/products/odm-203.html

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S8904

>  <Name> (3,308)
USP25/28 inhibitor AZ1

>  <Synonyms> (3,308)
N/A

>  <Target> (3,308)
DUB

>  <Form> (3,308)
Free Base

>  <CAS> (3,308)
2165322-94-9

>  <URL> (3,308)
http://www.selleck.cn/products/usp25-28-inhibitor-az1.html

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5035

>  <Formula> (3,309)
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>  <MolWeight> (3,309)
247.29452

>  <Cat> (3,309)
S8909

>  <Name> (3,309)
UBCS039

>  <Synonyms> (3,309)
N/A

>  <Target> (3,309)
Sirtuin

>  <Form> (3,309)
Free Base

>  <CAS> (3,309)
358721-70-7

>  <URL> (3,309)
http://www.selleck.cn/products/ubcs039.html

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M  END
>  <Mol_ID> (3,310)
5036

>  <Formula> (3,310)
C18H15ClN4O2

>  <MolWeight> (3,310)
354.7903

>  <Cat> (3,310)
S8949

>  <Name> (3,310)
Olutasidenib (FT-2102)

>  <Synonyms> (3,310)
N/A

>  <Target> (3,310)
Dehydrogenase

>  <Form> (3,310)
Free Base

>  <CAS> (3,310)
1887014-12-1

>  <URL> (3,310)
http://www.selleck.cn/products/olutasidenib-ft-2102.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,311)
5037

>  <Formula> (3,311)
C42H72O13

>  <MolWeight> (3,311)
785.01328

>  <Cat> (3,311)
S9044

>  <Name> (3,311)
Ginsenoside F2

>  <Synonyms> (3,311)
N/A

>  <Target> (3,311)
Others

>  <Form> (3,311)
Free Base

>  <CAS> (3,311)
62025-49-4

>  <URL> (3,311)
http://www.selleck.cn/products/ginsenoside-f2.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (3,312)
5039

>  <Formula> (3,312)
C42H66O14

>  <MolWeight> (3,312)
794.96504

>  <Cat> (3,312)
S9116

>  <Name> (3,312)
Chikusetsusaponin IVa

>  <Synonyms> (3,312)
Calenduloside F

>  <Target> (3,312)
AMPK,Immunology & Inflammation related

>  <Form> (3,312)
Free Base

>  <CAS> (3,312)
51415-02-2

>  <URL> (3,312)
http://www.selleck.cn/products/chikusetsusaponin-iva.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,313)
5040

>  <Formula> (3,313)
C42H72O13

>  <MolWeight> (3,313)
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>  <Cat> (3,313)
S9117

>  <Name> (3,313)
(20S)Ginsenoside Rg2

>  <Synonyms> (3,313)
N/A

>  <Target> (3,313)
Others

>  <Form> (3,313)
Free Base

>  <CAS> (3,313)
52286-74-5

>  <URL> (3,313)
http://www.selleck.cn/products/20s-ginsenoside-rg2.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,314)
5041

>  <Formula> (3,314)
C48H28O30

>  <MolWeight> (3,314)
1084.71792

>  <Cat> (3,314)
S9131

>  <Name> (3,314)
Punicalagin

>  <Synonyms> (3,314)
N/A

>  <Target> (3,314)
Anti-infection,Immunology & Inflammation related

>  <Form> (3,314)
Free Base

>  <CAS> (3,314)
65995-63-3

>  <URL> (3,314)
http://www.selleck.cn/products/punicalagin.html

$$$$

csChFnd80/01132616052D

 67 75  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,315)
5042

>  <Formula> (3,315)
C45H73NO16

>  <MolWeight> (3,315)
884.05822

>  <Cat> (3,315)
S9144

>  <Name> (3,315)
Solasonine

>  <Synonyms> (3,315)
N/A

>  <Target> (3,315)
Immunology & Inflammation related

>  <Form> (3,315)
Free Base

>  <CAS> (3,315)
19121-58-5

>  <URL> (3,315)
http://www.selleck.cn/products/solasonine.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,316)
5043

>  <Formula> (3,316)
C45H73NO15

>  <MolWeight> (3,316)
868.05882

>  <Cat> (3,316)
S9145

>  <Name> (3,316)
Solamargine

>  <Synonyms> (3,316)
N/A

>  <Target> (3,316)
P-gp

>  <Form> (3,316)
Free Base

>  <CAS> (3,316)
20311-51-7

>  <URL> (3,316)
http://www.selleck.cn/products/solamargine.html

$$$$

csChFnd80/01132616052D

 42 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,317)
5045

>  <Formula> (3,317)
C28H34O14

>  <MolWeight> (3,317)
594.56116

>  <Cat> (3,317)
S9235

>  <Name> (3,317)
Didymin

>  <Synonyms> (3,317)
Neoponcirin, Isosakuranetin-7-O-rutinoside

>  <Target> (3,317)
p53

>  <Form> (3,317)
Free Base

>  <CAS> (3,317)
14259-47-3

>  <URL> (3,317)
http://www.selleck.cn/products/didymin.html

$$$$

csChFnd80/01132616052D

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5047

>  <Formula> (3,318)
C30H38O11

>  <MolWeight> (3,318)
574.61612

>  <Cat> (3,318)
S9305

>  <Name> (3,318)
Toosendanin

>  <Synonyms> (3,318)
N/A

>  <Target> (3,318)
Others

>  <Form> (3,318)
Free Base

>  <CAS> (3,318)
58812-37-6

>  <URL> (3,318)
http://www.selleck.cn/products/toosendanin.html

$$$$

csChFnd80/01132616052D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,319)
5049

>  <Formula> (3,319)
C17H15NO3

>  <MolWeight> (3,319)
281.3059

>  <Cat> (3,319)
S2272

>  <Name> (3,319)
Indoprofen

>  <Synonyms> (3,319)
N/A

>  <Target> (3,319)
COX,Others,PDPK1

>  <Form> (3,319)
Free Base

>  <CAS> (3,319)
31842-01-0

>  <URL> (3,319)
http://www.selleck.cn/products/indoprofen.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (3,320)
5050

>  <Formula> (3,320)
C18H16N2O3

>  <MolWeight> (3,320)
308.33124

>  <Cat> (3,320)
S2307

>  <Name> (3,320)
Roquinimex

>  <Synonyms> (3,320)
FCF 89, Linomide, LS 2616

>  <Target> (3,320)
Immunology & Inflammation related

>  <Form> (3,320)
Free Base

>  <CAS> (3,320)
84088-42-6

>  <URL> (3,320)
http://www.selleck.cn/products/roquinimex.html

$$$$

csChFnd80/01132616052D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6162    4.1712    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8191    3.4767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191    2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256    1.4032    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4351    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    3.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    1.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    4.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    1.3922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162    5.5558    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6256    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
  5  7  2  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,321)
5054

>  <Formula> (3,321)
C7H6N4O2

>  <MolWeight> (3,321)
178.14814

>  <Cat> (3,321)
S2426

>  <Name> (3,321)
Tirapazamine

>  <Synonyms> (3,321)
NSC 130181, SR 259075, SR 4233, Tirazone, WIN 59075

>  <Target> (3,321)
Others

>  <Form> (3,321)
Free Base

>  <CAS> (3,321)
27314-97-2

>  <URL> (3,321)
http://www.selleck.cn/products/tirapazamine.html

$$$$

csChFnd80/01132616052D

 17 17  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,322)
5059

>  <Formula> (3,322)
C13H18N2O2

>  <MolWeight> (3,322)
234.29422

>  <Cat> (3,322)
S2465

>  <Name> (3,322)
CPI-1189

>  <Synonyms> (3,322)
REN 1654, REN 1189

>  <Target> (3,322)
TNF-alpha

>  <Form> (3,322)
Free Base

>  <CAS> (3,322)
183619-38-7

>  <URL> (3,322)
http://www.selleck.cn/products/cpi-1189.html

$$$$

csChFnd80/01132616052D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
  5  7  1  0  0  0  0
  3 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,323)
5063

>  <Formula> (3,323)
C10H7IN2

>  <MolWeight> (3,323)
282.08045

>  <Cat> (3,323)
S2643

>  <Name> (3,323)
4-IPP

>  <Synonyms> (3,323)
4-Iodo-6-phenylpyrimidine

>  <Target> (3,323)
MIF

>  <Form> (3,323)
Free Base

>  <CAS> (3,323)
41270-96-6

>  <URL> (3,323)
http://www.selleck.cn/products/4-ipp.html

$$$$

csChFnd80/01132616052D

 29 33  0  0  0  0  0  0  0  0999 V2000
    8.0252    1.9038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252    4.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    4.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2252    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095    4.7996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    4.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    3.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    2.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    3.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    5.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    2.3396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1326    2.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    4.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842    6.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2252    4.3287    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.5252    5.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6252    4.3287    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6287    1.1703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 21  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
 20 22  2  0  0  0  0
 13 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  6 24  1  0  0  0  0
 19 27  1  6  0  0  0
 28 29  1  0  0  0  0
 19 28  1  1  0  0  0
M  END
>  <Mol_ID> (3,324)
5069

>  <Formula> (3,324)
C20H15N3O6

>  <MolWeight> (3,324)
393.3496

>  <Cat> (3,324)
S2288

>  <Name> (3,324)
Rubitecan

>  <Synonyms> (3,324)
9-NC, 9-Nitro-camptothecin, Partaject Orathecin, Partaject rubitecan, RFS 2000

>  <Target> (3,324)
Topoisomerase

>  <Form> (3,324)
Free Base

>  <CAS> (3,324)
91421-42-0

>  <URL> (3,324)
http://www.selleckchem.com/products/rubitecan.html

$$$$

csChFnd80/01132616052D

 21 24  0  0  0  0  0  0  0  0999 V2000
    6.2497    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0746    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  4  8  2  0  0  0  0
  6  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 13  1  0  0  0  0
 10 12  1  0  0  0  0
  5 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 21  1  0  0  0  0
 18 20  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,325)
5070

>  <Formula> (3,325)
C12H15N3O6

>  <MolWeight> (3,325)
297.264

>  <Cat> (3,325)
S2427

>  <Name> (3,325)
Triglycidyl Isocyanurate (Teroxirone)

>  <Synonyms> (3,325)
Tris(2,3-epoxypropyl) Isocyanurate, TGI, TGIC

>  <Target> (3,325)
DNA/RNA Synthesis,p53

>  <Form> (3,325)
Free Base

>  <CAS> (3,325)
2451-62-9

>  <URL> (3,325)
http://www.selleckchem.com/products/triglycidyl-isocyanurat.html

$$$$

csChFnd80/01132616052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.4355    2.9559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6501    3.6522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1583    3.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848    1.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    5.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8603    2.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183    2.4918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9145    1.2772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8690    5.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4441    5.7559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0749    3.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264    2.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    5.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    2.9409    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2938    5.7409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8 13  1  6  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,326)
5071

>  <Formula> (3,326)
C9H12FN3O4

>  <MolWeight> (3,326)
245.2076832

>  <Cat> (3,326)
S2477

>  <Name> (3,326)
2'-Deoxy-5-Fluorocytidine

>  <Synonyms> (3,326)
5-fluoro-2(')-deoxycytidine, FCdR

>  <Target> (3,326)
DNA Methyltransferase

>  <Form> (3,326)
Free Base

>  <CAS> (3,326)
10356-76-0

>  <URL> (3,326)
http://www.selleckchem.com/products/2-feoxy-5-fluorocytidine.html

$$$$

csChFnd80/01132616052D

 34 39  0  0  0  0  0  0  0  0999 V2000
    2.9373   12.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373   12.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   13.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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5076

>  <Formula> (3,327)
C21H20Cl2N10O

>  <MolWeight> (3,327)
499.3559

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S8894

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>  <Synonyms> (3,327)
N/A

>  <Target> (3,327)
CDK

>  <Form> (3,327)
Free Base

>  <CAS> (3,327)
2387704-62-1

>  <URL> (3,327)
http://www.selleckchem.com/products/sr-4835.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,328)
5077

>  <Formula> (3,328)
C16H19Cl2N3O4S

>  <MolWeight> (3,328)
420.31076

>  <Cat> (3,328)
S8900

>  <Name> (3,328)
SR18662

>  <Synonyms> (3,328)
N/A

>  <Target> (3,328)
KLF

>  <Form> (3,328)
Free Base

>  <CAS> (3,328)
2505001-62-5

>  <URL> (3,328)
http://www.selleckchem.com/products/sr18662.html

$$$$

csChFnd80/01132616052D

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5079

>  <Formula> (3,329)
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>  <MolWeight> (3,329)
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>  <Cat> (3,329)
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>  <Name> (3,329)
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>  <Synonyms> (3,329)
N/A

>  <Target> (3,329)
I¦ÊB/IKK,TBK1

>  <Form> (3,329)
Free Base

>  <CAS> (3,329)
1893397-65-3

>  <URL> (3,329)
http://www.selleckchem.com/products/tbk1-IKKe-in-1-compound1.html

$$$$

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5080

>  <Formula> (3,330)
C32H26N4O6

>  <MolWeight> (3,330)
562.57204

>  <Cat> (3,330)
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>  <Name> (3,330)
ONO-7475

>  <Synonyms> (3,330)
N/A

>  <Target> (3,330)
Axl,Mertk

>  <Form> (3,330)
Free Base

>  <CAS> (3,330)
1646839-59-9

>  <URL> (3,330)
http://www.selleckchem.com/products/ono-7475.html

$$$$

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>  <Mol_ID> (3,331)
5081

>  <Formula> (3,331)
C17H15N7

>  <MolWeight> (3,331)
317.3479

>  <Cat> (3,331)
S8943

>  <Name> (3,331)
VLX600

>  <Synonyms> (3,331)
N/A

>  <Target> (3,331)
Autophagy,Mitochondrial Metabolism,OXPHOS

>  <Form> (3,331)
Free Base

>  <CAS> (3,331)
327031-55-0

>  <URL> (3,331)
http://www.selleckchem.com/products/vlx600.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (3,332)
5082

>  <Formula> (3,332)
C27H24F2N6O4

>  <MolWeight> (3,332)
534.5140664

>  <Cat> (3,332)
S8945

>  <Name> (3,332)
BAY-1816032

>  <Synonyms> (3,332)
N/A

>  <Target> (3,332)
Serine/threonin kinase

>  <Form> (3,332)
Free Base

>  <CAS> (3,332)
1891087-61-8

>  <URL> (3,332)
http://www.selleckchem.com/products/bay-1816032.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (3,333)
5083

>  <Formula> (3,333)
C19H14BF4N3O4S

>  <MolWeight> (3,333)
467.2017728

>  <Cat> (3,333)
S8947

>  <Name> (3,333)
SX-682

>  <Synonyms> (3,333)
N/A

>  <Target> (3,333)
CXCR

>  <Form> (3,333)
Free Base

>  <CAS> (3,333)
1648843-04-2

>  <URL> (3,333)
http://www.selleckchem.com/products/sx-682.html

$$$$

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>  <Formula> (3,334)
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>  <MolWeight> (3,334)
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>  <Cat> (3,334)
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>  <Name> (3,334)
ASP4132

>  <Synonyms> (3,334)
N/A

>  <Target> (3,334)
AMPK

>  <Form> (3,334)
Free Base

>  <CAS> (3,334)
1640294-30-9

>  <URL> (3,334)
http://www.selleckchem.com/products/asp4132.html

$$$$

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>  <Mol_ID> (3,335)
5086

>  <Formula> (3,335)
C26H23N5O2

>  <MolWeight> (3,335)
437.49312

>  <Cat> (3,335)
S8961

>  <Name> (3,335)
Alobresib (GS-5829)

>  <Synonyms> (3,335)
N/A

>  <Target> (3,335)
Akt,Apoptosis related,Epigenetic Reader Domain,ERK,Myc,NF-¦ÊB

>  <Form> (3,335)
Free Base

>  <CAS> (3,335)
1637771-14-2

>  <URL> (3,335)
http://www.selleckchem.com/products/alobresib.html

$$$$

csChFnd80/01132616052D

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5088

>  <Formula> (3,336)
C25H25N3O2

>  <MolWeight> (3,336)
399.4849

>  <Cat> (3,336)
S8963

>  <Name> (3,336)
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>  <Synonyms> (3,336)
N/A

>  <Target> (3,336)
CDK

>  <Form> (3,336)
Free Base

>  <CAS> (3,336)
353519-63-8

>  <URL> (3,336)
http://www.selleckchem.com/products/hlm006474.html

$$$$

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2242464-44-2

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946387-07-1

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N/A

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CDK,phosphatase

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93718-83-3

>  <URL> (3,339)
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PAI-1

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>  <CAS> (3,340)
1190221-43-2

>  <URL> (3,340)
http://www.selleckchem.com/products/tm5441.html

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151358-47-3

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   13.3307    7.3830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619    8.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8282    9.7470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0350    3.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8310    5.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9687    2.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5382    1.0335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4687    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1779    0.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 27 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (3,342)
5126

>  <Formula> (3,342)
C32H39N7O4

>  <MolWeight> (3,342)
585.69656

>  <Cat> (3,342)
S6813

>  <Name> (3,342)
Mobocertinib (TAK788)

>  <Synonyms> (3,342)
AP32788

>  <Target> (3,342)
EGFR,HER2

>  <Form> (3,342)
Free Base

>  <CAS> (3,342)
1847461-43-1

>  <URL> (3,342)
http://www.selleckchem.com/products/tak788.html

$$$$

csChFnd80/01132616052D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  1 11  2  0  0  0  0
  4 12  2  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,343)
5128

>  <Formula> (3,343)
C8H7N3O2

>  <MolWeight> (3,343)
177.16008

>  <Cat> (3,343)
S6819

>  <Name> (3,343)
Luminol

>  <Synonyms> (3,343)
Diogenes reagent, 3-Aminophthalhydrazide

>  <Target> (3,343)
Dyes

>  <Form> (3,343)
Free Base

>  <CAS> (3,343)
521-31-3

>  <URL> (3,343)
http://www.selleckchem.com/products/luminol.html

$$$$

csChFnd80/01132616052D

 30 34  0  0  0  0  0  0  0  0999 V2000
    9.2619    7.3290    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8742    5.8303    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5340    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0028    2.7043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    5.7877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3 23  1  0  0  0  0
  4 28  2  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7 20  1  0  0  0  0
  7 28  1  0  0  0  0
  8 20  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
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 19 22  2  0  0  0  0
 21 22  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (3,344)
5135

>  <Formula> (3,344)
C22H26F2N4O2

>  <MolWeight> (3,344)
416.4642464

>  <Cat> (3,344)
S8876

>  <Name> (3,344)
RK-287107

>  <Synonyms> (3,344)
N/A

>  <Target> (3,344)
PARP

>  <Form> (3,344)
Free Base

>  <CAS> (3,344)
2171386-10-8

>  <URL> (3,344)
http://www.selleckchem.com/products/pk-287107.html

$$$$

csChFnd80/01132616052D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.6144    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4573    2.0879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3364    0.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3919    1.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5219    3.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  7  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,345)
5137

>  <Formula> (3,345)
C14H22O4

>  <MolWeight> (3,345)
254.32208

>  <Cat> (3,345)
S8915

>  <Name> (3,345)
C75 trans

>  <Synonyms> (3,345)
trans-C75, (¡À)-C75

>  <Target> (3,345)
Fatty Acid Synthase

>  <Form> (3,345)
Free Base

>  <CAS> (3,345)
191282-48-1

>  <URL> (3,345)
http://www.selleckchem.com/products/c75.html

$$$$

csChFnd80/01132616052D

 17 18  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  2  0  0  0  0
  1  8  2  0  0  0  0
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 12 13  2  0  0  0  0
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  9 10  2  0  0  0  0
  4  9  1  0  0  0  0
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M  END
>  <Mol_ID> (3,346)
5142

>  <Formula> (3,346)
C11H10N4OS

>  <MolWeight> (3,346)
246.2883

>  <Cat> (3,346)
S0102

>  <Name> (3,346)
L 189

>  <Synonyms> (3,346)
N/A

>  <Target> (3,346)
CRISPR/Cas9,DNA/RNA Synthesis

>  <Form> (3,346)
Free Base

>  <CAS> (3,346)
64232-83-3

>  <URL> (3,346)
http://www.selleckchem.com/products/l-189.html

$$$$

csChFnd80/01132616052D

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    8.4872    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 19  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 14  1  0  0  0  0
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 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
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 16 18  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,347)
5143

>  <Formula> (3,347)
C19H18N4O4

>  <MolWeight> (3,347)
366.37062

>  <Cat> (3,347)
S0103

>  <Name> (3,347)
ML327

>  <Synonyms> (3,347)
N/A

>  <Target> (3,347)
Apoptosis related,Myc

>  <Form> (3,347)
Free Base

>  <CAS> (3,347)
1883510-31-3

>  <URL> (3,347)
http://www.selleckchem.com/products/ml327.html

$$$$

csChFnd80/01132616052D

 35 37  0  0  0  0  0  0  0  0999 V2000
   23.1491    3.9267    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1870    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1491    1.6735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5495    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7621    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9745    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3994    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8244    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6120    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6120    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9661    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3662    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  1 34  1  0  0  0  0
  2 22  2  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 25  2  0  0  0  0
  6 26  2  0  0  0  0
  7 27  2  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 31  1  0  0  0  0
 10 34  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 28 30  2  0  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,348)
5144

>  <Formula> (3,348)
C25H27N3O6S

>  <MolWeight> (3,348)
497.56338

>  <Cat> (3,348)
S0108

>  <Name> (3,348)
AZ-33

>  <Synonyms> (3,348)
LDHA Inhibitor 33

>  <Target> (3,348)
Decarboxylase,LDH

>  <Form> (3,348)
Free Base

>  <CAS> (3,348)
1370290-34-8

>  <URL> (3,348)
http://www.selleckchem.com/products/az-33.html

$$$$

csChFnd80/01132616052D

 52 53  0  0  0  0  0  0  0  0999 V2000
   13.3990    3.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8284    6.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5431    4.5979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8239    3.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816    6.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845   11.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0363    4.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4612    4.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    2.2448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1238    7.0372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0363    1.7011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    9.1142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799   12.1811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1866    1.7011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0519    0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3990    2.4011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6833    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9801    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6115    1.7011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4862    5.6849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8385    5.3226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5531    3.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2008    3.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    4.6950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6115    0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1439    5.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8239    2.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8586    3.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715    7.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    8.7519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1138    8.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6115    4.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1540    4.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    9.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2488    2.4011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4661    7.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368   11.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7514    9.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4612    1.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945   10.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422   10.8289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2488    3.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    9.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6736    2.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    8.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8861    1.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6642    3.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276   12.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0985    2.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8720    4.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0891    3.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  6  0  0  0
  1 32  1  0  0  0  0
 21  2  1  6  0  0  0
  2 36  1  0  0  0  0
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 35 11  1  6  0  0  0
 30 12  1  1  0  0  0
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 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  1  0  0  0
 26 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 34  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 42  1  0  0  0  0
 39 44  1  0  0  0  0
 40 41  1  0  0  0  0
 41 43  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 44 47  2  0  0  0  0
 44 48  1  0  0  0  0
 47 50  1  0  0  0  0
 48 51  2  0  0  0  0
 50 52  2  0  0  0  0
 51 52  1  0  0  0  0
M  END
>  <Mol_ID> (3,349)
5160

>  <Formula> (3,349)
C39H65N5O8

>  <MolWeight> (3,349)
731.9621

>  <Cat> (3,349)
S0328

>  <Name> (3,349)
MMAF

>  <Synonyms> (3,349)
Monomethylauristatin F

>  <Target> (3,349)
ADC Cytotoxin,Microtubule Associated

>  <Form> (3,349)
Free Base

>  <CAS> (3,349)
745017-94-1

>  <URL> (3,349)
http://www.selleckchem.com/products/mmaf.html

$$$$

csChFnd80/01132616052D

 26 28  0  0  0  0  0  0  0  0999 V2000
   10.0311    0.4279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8186    1.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8186    2.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6045    0.4269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1156    0.5449    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962    1.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2419    2.5102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8717    2.7968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755    1.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5654    2.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9572    2.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7837    1.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183    0.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2451    1.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2522    2.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4713    3.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6727    1.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8906    3.2145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  9 12  1  0  0  0  0
  4  6  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 18 22  1  0  0  0  0
 19 26  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,350)
5167

>  <Formula> (3,350)
C15H9F4N5OS

>  <MolWeight> (3,350)
383.3234728

>  <Cat> (3,350)
S0469

>  <Name> (3,350)
ML216

>  <Synonyms> (3,350)
CID-49852229

>  <Target> (3,350)
DNA/RNA Synthesis

>  <Form> (3,350)
Free Base

>  <CAS> (3,350)
1430213-30-1

>  <URL> (3,350)
http://www.selleckchem.com/products/ml216.html

$$$$

csChFnd80/01132616052D

 34 37  0  0  0  0  0  0  0  0999 V2000
    3.6374    4.9001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    3.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374    6.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997   14.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6618   11.4737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    9.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873   11.9002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   11.9002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 26  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
>  <Mol_ID> (3,351)
5170

>  <Formula> (3,351)
C24H28N6O3S

>  <MolWeight> (3,351)
480.58252

>  <Cat> (3,351)
S0487

>  <Name> (3,351)
Sulfatinib

>  <Synonyms> (3,351)
HMPL-012, Sufatinib, Surfatinib, Surufatinib

>  <Target> (3,351)
CSF-1R,FGFR,VEGFR

>  <Form> (3,351)
Free Base

>  <CAS> (3,351)
1308672-74-3

>  <URL> (3,351)
http://www.selleckchem.com/products/sulfatinib.html

$$$$

csChFnd80/01132616052D

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   10.9252    7.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1449    7.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  1  0  0  0  0
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 18 19  1  0  0  0  0
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M  END
>  <Mol_ID> (3,352)
5176

>  <Formula> (3,352)
C22H20Cl2N4O4

>  <MolWeight> (3,352)
475.3246

>  <Cat> (3,352)
S0788

>  <Name> (3,352)
ML 210

>  <Synonyms> (3,352)
CID 49766530

>  <Target> (3,352)
Ferroptosis,Peroxidases

>  <Form> (3,352)
Free Base

>  <CAS> (3,352)
1360705-96-9

>  <URL> (3,352)
http://www.selleckchem.com/products/ml210.html

$$$$

csChFnd80/01132616052D

 45 48  0  0  0  0  0  0  0  0999 V2000
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    3.3668    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,353)
5179

>  <Formula> (3,353)
C32H43ClN2O9

>  <MolWeight> (3,353)
635.14482

>  <Cat> (3,353)
S2447

>  <Name> (3,353)
Ansamitocin p-3 (Maytansinol isobutyrate, NSC292222)

>  <Synonyms> (3,353)
Antibiotic C 15003P3

>  <Target> (3,353)
ADC Cytotoxin,Microtubule Associated

>  <Form> (3,353)
Free Base

>  <CAS> (3,353)
66584-72-3

>  <URL> (3,353)
http://www.selleckchem.com/products/ansamitocin-p-3-maytansinol-isobutyrate.html

$$$$

csChFnd80/01132616052D

 30 32  0  0  0  0  0  0  0  0999 V2000
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 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (3,354)
5184

>  <Formula> (3,354)
C20H23ClN4O4S

>  <MolWeight> (3,354)
450.93902

>  <Cat> (3,354)
S6722

>  <Name> (3,354)
Seclidemstat (SP-2577)

>  <Synonyms> (3,354)
SP-2577 mesylate

>  <Target> (3,354)
LSD1

>  <Form> (3,354)
Free Base

>  <CAS> (3,354)
1423715-37-0

>  <URL> (3,354)
http://www.selleckchem.com/products/seclidemstat.html

$$$$

csChFnd80/01132616052D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.6847    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2692    5.1563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    3.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    4.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323    2.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2692    2.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    5.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199    4.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199    3.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0862    4.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323    1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1311    2.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  2  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (3,355)
5185

>  <Formula> (3,355)
C17H15ClN2

>  <MolWeight> (3,355)
282.7674

>  <Cat> (3,355)
S6790

>  <Name> (3,355)
Ellipticine hydrochloride

>  <Synonyms> (3,355)
NSC 71795 hydrochloride, PZE

>  <Target> (3,355)
Others,P450 (e.g. CYP17),Topoisomerase

>  <Form> (3,355)
Hydrochloride

>  <CAS> (3,355)
5081-48-1

>  <URL> (3,355)
http://www.selleckchem.com/products/ellipticine-hydrochloride.html

$$$$

csChFnd80/01132616052D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4469    5.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8140    4.7899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469    6.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418    4.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    3.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6158    5.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8140    7.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418    7.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6380    3.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3423    2.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0888    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5605    4.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    1.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2209    1.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6937    3.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5920    0.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  3  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,356)
5187

>  <Formula> (3,356)
C18H14N2O3

>  <MolWeight> (3,356)
306.31536

>  <Cat> (3,356)
S6805

>  <Name> (3,356)
Tyrphostin AG-528

>  <Synonyms> (3,356)
Tyrphostin B66, AG 528

>  <Target> (3,356)
EGFR,HER2

>  <Form> (3,356)
Free Base

>  <CAS> (3,356)
133550-49-9

>  <URL> (3,356)
http://www.selleckchem.com/products/tyrphostin-ag-528.html

$$$$

csChFnd80/01132616052D

 20 21  0  0  0  0  0  0  0  0999 V2000
   13.3358    1.3974    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    2.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490    3.5025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4842    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    3.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    3.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9046    4.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1245    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098    1.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,357)
5192

>  <Formula> (3,357)
C14H18BrN3O2

>  <MolWeight> (3,357)
340.21562

>  <Cat> (3,357)
S6833

>  <Name> (3,357)
BCI-121

>  <Synonyms> (3,357)
N/A

>  <Target> (3,357)
SMYD

>  <Form> (3,357)
Free Base

>  <CAS> (3,357)
432529-82-3

>  <URL> (3,357)
http://www.selleckchem.com/products/bcl-121.html

$$$$

csChFnd80/01132616052D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.0000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
  9 10  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
  4 17  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,358)
5195

>  <Formula> (3,358)
C20H25ClN4O

>  <MolWeight> (3,358)
372.8917

>  <Cat> (3,358)
S6838

>  <Name> (3,358)
BCTC

>  <Synonyms> (3,358)
N/A

>  <Target> (3,358)
TRP Channel

>  <Form> (3,358)
Free Base

>  <CAS> (3,358)
393514-24-4

>  <URL> (3,358)
http://www.selleckchem.com/products/bctc.html

$$$$

csChFnd80/01132616052D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 21 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (3,359)
5197

>  <Formula> (3,359)
C23H26FN5O3

>  <MolWeight> (3,359)
439.4826432

>  <Cat> (3,359)
S6843

>  <Name> (3,359)
Vorolanib

>  <Synonyms> (3,359)
X-82,CM082

>  <Target> (3,359)
PDGFR,VEGFR

>  <Form> (3,359)
Free Base

>  <CAS> (3,359)
1013920-15-4

>  <URL> (3,359)
http://www.selleckchem.com/products/vorolanib.html

$$$$

csChFnd80/01132616052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6377    2.1021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1290    2.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9953    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652    3.2751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3645    4.4871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4265    0.0014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    0.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    3.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9332    5.7664    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2799    4.2626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8 13  1  6  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
M  END
>  <Mol_ID> (3,360)
5199

>  <Formula> (3,360)
C10H13FN2O4

>  <MolWeight> (3,360)
244.2196232

>  <Cat> (3,360)
S6848

>  <Name> (3,360)
3'-Fluoro-3'-deoxythymidine (Alovudine)

>  <Synonyms> (3,360)
CL 184824, FddThd, FLT, MIV-310

>  <Target> (3,360)
DNA/RNA Synthesis,HIV,Reverse Transcriptase

>  <Form> (3,360)
Free Base

>  <CAS> (3,360)
25526-93-6

>  <URL> (3,360)
http://www.selleckchem.com/products/3-fluoro-3-deoxythymidine.html

$$$$

csChFnd80/01132616052D

 34 37  0  0  0  0  0  0  0  0999 V2000
   14.6894    9.8242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767    5.6365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2893    9.8293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    6.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1265    8.4319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7100    8.4319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    1.3443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8221    7.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3348    7.7344    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6333    3.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767    4.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    2.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5018    7.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0789    6.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    3.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3348    6.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5431    8.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9183    7.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2895    5.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1533    2.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0588   10.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7588    8.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0810   10.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 30  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 32  1  0  0  0  0
  4 22  1  0  0  0  0
  4 33  1  0  0  0  0
  5 23  1  0  0  0  0
  5 34  1  0  0  0  0
  6 27  2  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8 15  1  0  0  0  0
  8 27  1  0  0  0  0
  9 14  2  0  0  0  0
  9 29  1  0  0  0  0
 10 21  2  0  0  0  0
 10 31  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 19  1  0  0  0  0
 15 22  2  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 17 24  2  0  0  0  0
 17 28  1  0  0  0  0
 18 23  1  0  0  0  0
 19 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (3,361)
5201

>  <Formula> (3,361)
C24H24N4O5S

>  <MolWeight> (3,361)
480.53616

>  <Cat> (3,361)
S7688

>  <Name> (3,361)
Ki20227

>  <Synonyms> (3,361)
KI-20227

>  <Target> (3,361)
c-Kit,CSF-1R,PDGFR,VEGFR

>  <Form> (3,361)
Free Base

>  <CAS> (3,361)
623142-96-1

>  <URL> (3,361)
http://www.selleckchem.com/products/ki20227.html

$$$$

csChFnd80/01132616052D

 31 35  0  0  0  0  0  0  0  0999 V2000
    7.3071    3.4810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2914    4.8714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0997    2.7649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6399    3.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3227    2.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6243    5.2999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0840    5.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3449    6.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872    3.4810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0997    1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4500    4.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148    6.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872    4.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    2.7649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8872    0.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6052    6.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3734    7.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    1.3693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4566    3.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7117    4.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1801    8.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3542    9.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9277    2.1168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 29  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  1  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  6  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
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 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  1  0  0  0
 15 18  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 31  1  1  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  1  0  0  0
M  END
>  <Mol_ID> (3,362)
5203

>  <Formula> (3,362)
C24H34O4

>  <MolWeight> (3,362)
386.52436

>  <Cat> (3,362)
S7821

>  <Name> (3,362)
Bufalin

>  <Synonyms> (3,362)
BF

>  <Target> (3,362)
ATPase,Others

>  <Form> (3,362)
Free Base

>  <CAS> (3,362)
465-21-4

>  <URL> (3,362)
http://www.selleckchem.com/products/bufalin.html

$$$$

csChFnd80/01132616052D

 38 41  0  0  0  0  0  0  0  0999 V2000
   10.4632    1.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8421    0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7411    1.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6028    0.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9821    0.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8795    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3976    2.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0218    2.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1740    4.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6954    5.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3168    5.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4164    4.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  2  0  0  0  0
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  1 17  1  0  0  0  0
 31 38  1  0  0  0  0
M  END
>  <Mol_ID> (3,363)
5204

>  <Formula> (3,363)
C30H28O8

>  <MolWeight> (3,363)
516.53852

>  <Cat> (3,363)
S7862

>  <Name> (3,363)
Rottlerin

>  <Synonyms> (3,363)
Mallotoxin, NSC 56346, NSC 94525

>  <Target> (3,363)
PKC

>  <Form> (3,363)
Free Base

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>  <CAS> (3,368)
1797406-69-9

>  <URL> (3,368)
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>  <CAS> (3,369)
2079938-92-2

>  <URL> (3,369)
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484.6375

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S0085

>  <Name> (3,370)
BMS-813160

>  <Synonyms> (3,370)
N/A

>  <Target> (3,370)
CCR

>  <Form> (3,370)
free base

>  <CAS> (3,370)
1286279-29-5

>  <URL> (3,370)
http://www.selleckchem.com/products/bms813160.html

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5223

>  <Formula> (3,371)
C16H10ClF6NO2

>  <MolWeight> (3,371)
397.6995192

>  <Cat> (3,371)
S0094

>  <Name> (3,371)
SR 0987

>  <Synonyms> (3,371)
N/A

>  <Target> (3,371)
Interleukins,PD-1/PD-L1,ROR

>  <Form> (3,371)
free base

>  <CAS> (3,371)
303126-97-8

>  <URL> (3,371)
http://www.selleckchem.com/products/sr0987.html

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csChFnd80/01132616052D

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5229

>  <Formula> (3,372)
C25H26ClN3O

>  <MolWeight> (3,372)
419.94644

>  <Cat> (3,372)
S0135

>  <Name> (3,372)
JMS-17-2

>  <Synonyms> (3,372)
N/A

>  <Target> (3,372)
GPR

>  <Form> (3,372)
free base

>  <CAS> (3,372)
1380392-05-1

>  <URL> (3,372)
http://www.selleckchem.com/products/jms-17-2.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (3,373)
5240

>  <Formula> (3,373)
C13H11NO5S2

>  <MolWeight> (3,373)
325.36014

>  <Cat> (3,373)
S0225

>  <Name> (3,373)
IMR-1A

>  <Synonyms> (3,373)
N/A

>  <Target> (3,373)
Notch

>  <Form> (3,373)
free base

>  <CAS> (3,373)
331862-41-0

>  <URL> (3,373)
http://www.selleckchem.com/products/imr-1a.html

$$$$

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5257

>  <Formula> (3,374)
C23H13F9N4O3S

>  <MolWeight> (3,374)
596.4249488

>  <Cat> (3,374)
S0407

>  <Name> (3,374)
XCT790

>  <Synonyms> (3,374)
Compound 12

>  <Target> (3,374)
Apoptosis related,Estrogen/progestogen Receptor

>  <Form> (3,374)
free base

>  <CAS> (3,374)
725247-18-7

>  <URL> (3,374)
http://www.selleckchem.com/products/xct-790.html

$$$$

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 18 21  1  0  0  0  0
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 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
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M  END
>  <Mol_ID> (3,375)
5259

>  <Formula> (3,375)
C22H16ClN3O2

>  <MolWeight> (3,375)
389.83434

>  <Cat> (3,375)
S0444

>  <Name> (3,375)
Indibulin

>  <Synonyms> (3,375)
ZIO 301, D 24851, Zybulin

>  <Target> (3,375)
Apoptosis related,Microtubule Associated

>  <Form> (3,375)
free base

>  <CAS> (3,375)
204205-90-3

>  <URL> (3,375)
http://www.selleckchem.com/products/Indibulin.html

$$$$

csChFnd80/01132616052D

 30 32  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
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  2  9  1  0  0  0  0
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 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
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M  END
>  <Mol_ID> (3,376)
5260

>  <Formula> (3,376)
C21H13ClF3N3O2

>  <MolWeight> (3,376)
431.7950296

>  <Cat> (3,376)
S0445

>  <Name> (3,376)
SC-43

>  <Synonyms> (3,376)
N/A

>  <Target> (3,376)
Apoptosis related,phosphatase,STAT

>  <Form> (3,376)
free base

>  <CAS> (3,376)
1400989-25-4

>  <URL> (3,376)
http://www.selleckchem.com/products/sc-43.html

$$$$

csChFnd80/01132616052D

 21 23  0  0  0  0  0  0  0  0999 V2000
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  7  9  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 13  2  0  0  0  0
 16 17  2  0  0  0  0
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 17 19  1  0  0  0  0
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 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,377)
5278

>  <Formula> (3,377)
C15H13Cl2NO3

>  <MolWeight> (3,377)
326.17462

>  <Cat> (3,377)
S0790

>  <Name> (3,377)
CADD522

>  <Synonyms> (3,377)
N/A

>  <Target> (3,377)
RUNX

>  <Form> (3,377)
free base

>  <CAS> (3,377)
199735-88-1

>  <URL> (3,377)
http://www.selleckchem.com/products/cadd522.html

$$$$

csChFnd80/01132616052D

 35 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,378)
5279

>  <Formula> (3,378)
C28H29NO6

>  <MolWeight> (3,378)
475.53296

>  <Cat> (3,378)
S0818

>  <Name> (3,378)
STAT3-IN-1

>  <Synonyms> (3,378)
N/A

>  <Target> (3,378)
STAT

>  <Form> (3,378)
free base

>  <CAS> (3,378)
2059952-75-7

>  <URL> (3,378)
http://www.selleckchem.com/products/stat3-in-1.html

$$$$

csChFnd80/01132616052D

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 11  7  1  0  0  0  0
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M  END
>  <Mol_ID> (3,379)
5281

>  <Formula> (3,379)
C15H8F2LiN5O3

>  <MolWeight> (3,379)
351.1935264

>  <Cat> (3,379)
S0853

>  <Name> (3,379)
SR-717?lithium

>  <Synonyms> (3,379)
N/A

>  <Target> (3,379)
STING

>  <Form> (3,379)
free base

>  <CAS> (3,379)
2375421-09-1

>  <URL> (3,379)
http://www.selleckchem.com/products/sr-717.html

$$$$

csChFnd80/01132616052D

 27 32  0  0  0  0  0  0  0  0999 V2000
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  6  1  1  0  0  0  0
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 13  5  1  0  0  0  0
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 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
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 21 15  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
 11 25  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,380)
5282

>  <Formula> (3,380)
C21H17NO5

>  <MolWeight> (3,380)
363.36338

>  <Cat> (3,380)
S0906

>  <Name> (3,380)
6-Methoxydihydrosanguinarine

>  <Synonyms> (3,380)
6-Methoxy Dihydrosanguinarine

>  <Target> (3,380)
Bacterial

>  <Form> (3,380)
free base

>  <CAS> (3,380)
72401-54-8

>  <URL> (3,380)
https://www.selleckchem.com/products/6-methoxydihydroavicine.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,381)
5288

>  <Formula> (3,381)
C47H55ClF3N5O6S3

>  <MolWeight> (3,381)
974.6127096

>  <Cat> (3,381)
S1001

>  <Name> (3,381)
Navitoclax (ABT-263)

>  <Synonyms> (3,381)
N/A

>  <Target> (3,381)
Bcl-2

>  <Form> (3,381)
free base

>  <CAS> (3,381)
923564-51-6

>  <URL> (3,381)
http://www.selleckchem.com/products/ABT-263.html

$$$$

csChFnd80/01132616052D

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   11.3146    4.9413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5291    5.6438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5291    7.0438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3140    3.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7415    4.9438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9539    5.6438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9539    7.0438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7415    7.7438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3118    9.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3118    7.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7415    9.0708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0401    7.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0401    9.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8932    9.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4415    3.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8415    3.7313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7439    2.5231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0415    3.7313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5291    4.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7415    6.3438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1622    4.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1664    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3788    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7753    5.5414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753    5.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
 10  9  2  0  0  0  0
  9  6  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 10 11  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 18  1  6  0  0  0
 20 14  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 21  1  0  0  0  0
 23 25  1  6  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 17 28  1  1  0  0  0
 15 29  1  1  0  0  0
 29 30  2  0  0  0  0
 15 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 38  2  0  0  0  0
 37 34  2  0  0  0  0
 34 31  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 38  1  0  0  0  0
 41 40  1  0  0  0  0
 39 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 49  1  0  0  0  0
 47 48  1  0  0  0  0
 41 48  1  1  0  0  0
 41 46  1  0  0  0  0
 46 49  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 49  1  0  0  0  0
 43 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 43 56  1  1  0  0  0
 40 57  1  1  0  0  0
 46 58  1  6  0  0  0
 44 59  1  1  0  0  0
 45 60  1  6  0  0  0
 60 61  1  0  0  0  0
 29 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END
>  <Mol_ID> (3,382)
5291

>  <Formula> (3,382)
C43H57N5O11S

>  <MolWeight> (3,382)
852.00458

>  <Cat> (3,382)
S2440

>  <Name> (3,382)
Vindesine sulfate

>  <Synonyms> (3,382)
Eldesine, Eldisine, Desacetyl Vinblastine amide, Desacetylvinblastine amide, DAVA, DVA, VDS

>  <Target> (3,382)
Microtubule Associated

>  <Form> (3,382)
sulfate

>  <CAS> (3,382)
59917-39-4

>  <URL> (3,382)
http://www.selleckchem.com/products/vindesine-sulfate.html

$$$$

csChFnd80/01132616052D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2072    6.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    7.7692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3682    7.7692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9341    6.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5387    6.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026    6.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5960    8.9018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0265   10.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8494   11.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9883    8.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  6  0  0  0
  4  8  1  6  0  0  0
  2  9  1  6  0  0  0
  3 10  1  1  0  0  0
  1 11  1  1  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  6  0  0  0
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  6  0  0  0
M  END
>  <Mol_ID> (3,383)
5298

>  <Formula> (3,383)
C12H18O11

>  <MolWeight> (3,383)
338.26472

>  <Cat> (3,383)
S3215

>  <Name> (3,383)
2-O-¦Á-D-Glucopyranosyl-L-ascorbic acid

>  <Synonyms> (3,383)
AA-2G, 2-OaD-Glucopyranosyl-L-ascorbic acid, 2-O-alpha-D-Glucopyranosyl-L-ascorbic Acid, Ascorbic acid 2-glucoside, Ascorbyl glucoside

>  <Target> (3,383)
Others

>  <Form> (3,383)
free base

>  <CAS> (3,383)
129499-78-1

>  <URL> (3,383)
http://www.selleckchem.com/products/2-o-a-d-glucopyranosyl-l-ascorbic-acid.html

$$$$

csChFnd80/01132616052D

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.2310    4.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6405    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1825    4.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5405    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9874    6.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    5.1422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4759    5.8422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5563    3.7817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0511    5.8422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0511    7.2422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5078    4.9083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9405    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7996    7.9908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4759    7.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    7.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996    5.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    7.2713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6884    6.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8346    9.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8777    5.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    8.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173    8.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311   10.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    9.5396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3125    6.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8126    4.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9405    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6824    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6405    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6175    5.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  9  1  1  1  0  0  0
 13  2  1  1  0  0  0
  2 29  1  0  0  0  0
 26  3  1  1  0  0  0
  4 28  1  0  0  0  0
  4 32  1  0  0  0  0
  5 29  2  0  0  0  0
  6 32  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  1  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  6  0  0  0
 11 14  1  0  0  0  0
 11 16  1  1  0  0  0
 12 13  1  0  0  0  0
 12 22  1  1  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  1  0  0  0
 15 16  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  6  0  0  0
 21 25  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  2  0  0  0  0
 23 26  1  0  0  0  0
 25 26  1  0  0  0  0
 27 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (3,384)
5304

>  <Formula> (3,384)
C26H34O6

>  <MolWeight> (3,384)
442.54456

>  <Cat> (3,384)
S3224

>  <Name> (3,384)
Cinobufagin

>  <Synonyms> (3,384)
Cinobufagine

>  <Target> (3,384)
Akt,Apoptosis related,ATM/ATR,Bcl-2,Caspase,CDK,Chk,PI3K

>  <Form> (3,384)
free base

>  <CAS> (3,384)
470-37-1

>  <URL> (3,384)
http://www.selleckchem.com/products/cinobufagin.html

$$$$

csChFnd80/01132616052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,385)
5306

>  <Formula> (3,385)
C17H14O4

>  <MolWeight> (3,385)
282.29066

>  <Cat> (3,385)
S3227

>  <Name> (3,385)
5,7-Dimethoxyflavone

>  <Synonyms> (3,385)
5,7-DMF

>  <Target> (3,385)
BCRP,P450 (e.g. CYP17)

>  <Form> (3,385)
free base

>  <CAS> (3,385)
21392-57-4

>  <URL> (3,385)
http://www.selleckchem.com/products/5-7-dimethoxyflavone.html

$$$$

csChFnd80/01132616052D

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.9073    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,386)
5308

>  <Formula> (3,386)
C16H24NO5+

>  <MolWeight> (3,386)
310.36546

>  <Cat> (3,386)
S3235

>  <Name> (3,386)
Sinapine

>  <Synonyms> (3,386)
N/A

>  <Target> (3,386)
P-gp

>  <Form> (3,386)
free base

>  <CAS> (3,386)
18696-26-9

>  <URL> (3,386)
http://www.selleckchem.com/products/sinapine.html

$$$$

csChFnd80/01132616052D

 28 33  0  0  0  0  0  0  0  0999 V2000
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   13.9875    2.4257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4759    2.2049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0511    2.2049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.0511    3.6048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5079    1.2709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996    4.3533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4759    3.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    4.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996    1.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5311    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346    5.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8778    1.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    4.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0174    5.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    6.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    5.9023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3126    2.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8127    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6826    3.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6176    2.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  8  1  1  1  0  0  0
 24  2  1  1  0  0  0
  3 26  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  1  0  0  0
  7  9  1  0  0  0  0
  7 15  1  6  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  1  0  0  0
 10 11  1  0  0  0  0
 10 20  1  1  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 22  1  1  0  0  0
 13 14  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  6  0  0  0
 19 23  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 24  1  0  0  0  0
 23 24  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,387)
5311

>  <Formula> (3,387)
C24H32O4

>  <MolWeight> (3,387)
384.50848

>  <Cat> (3,387)
S3238

>  <Name> (3,387)
Resibufogenin

>  <Synonyms> (3,387)
Bufogenin, Recibufogenin

>  <Target> (3,387)
Akt,Apoptosis related,Bcl-2,Caspase,CDK,GSK-3,Mixed Lineage Kinase,PI3K,RIP kinase,ROS,Wnt/beta-catenin

>  <Form> (3,387)
free base

>  <CAS> (3,387)
465-39-4

>  <URL> (3,387)
http://www.selleckchem.com/products/resibufogenin.html

$$$$

csChFnd80/01132616052D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    2.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6827    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0991    2.3810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4537    0.2911    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8231    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5231    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5863    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9106    1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,388)
5315

>  <Formula> (3,388)
C19H24N4O2S

>  <MolWeight> (3,388)
372.48446

>  <Cat> (3,388)
S3244

>  <Name> (3,388)
H3B-120

>  <Synonyms> (3,388)
N/A

>  <Target> (3,388)
CPSase

>  <Form> (3,388)
free base

>  <CAS> (3,388)
2194903-42-7

>  <URL> (3,388)
http://www.selleckchem.com/products/h3b-120.html

$$$$

csChFnd80/01132616052D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.9495    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9495    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5868    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6180    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0075    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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 13  2  1  0  0  0  0
  8 14  2  0  0  0  0
 12 15  1  1  0  0  0
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 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,389)
5316

>  <Formula> (3,389)
C14H14O4

>  <MolWeight> (3,389)
246.25856

>  <Cat> (3,389)
S3245

>  <Name> (3,389)
Nodakenetin

>  <Synonyms> (3,389)
NANI

>  <Target> (3,389)
AChR,Aldose Reductase,Apoptosis related,BACE,BChE,Bcl-2,Carbohydrate Metabolism,phosphatase

>  <Form> (3,389)
free base

>  <CAS> (3,389)
495-32-9

>  <URL> (3,389)
http://www.selleckchem.com/products/nodakenetin.html

$$$$

csChFnd80/01132616052D

 60 66  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8269    5.7847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0424    7.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6114    7.8793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6114    6.4794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2491    5.7791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8210    4.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0477   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8266   11.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8266    7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3122   11.4402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0022   11.2177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   16.6398   12.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9720   14.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9720   15.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3720   14.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7022   10.0053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8251    8.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  3  8  1  6  0  0  0
  4  9  1  6  0  0  0
  2 10  1  1  0  0  0
  5 11  1  1  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 13 19  1  1  0  0  0
 15 20  1  1  0  0  0
 16 21  1  6  0  0  0
 20 22  1  0  0  0  0
 23 19  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 26  1  0  0  0  0
 26 35  1  6  0  0  0
 34 36  1  1  0  0  0
 33 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 34  1  0  0  0  0
 33 41  1  1  0  0  0
 40 42  2  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 38  1  0  0  0  0
 38 46  1  1  0  0  0
 37 47  1  6  0  0  0
 45 48  1  6  0  0  0
 45 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 49  1  0  0  0  0
 50 55  2  0  0  0  0
 52 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 49 59  1  1  0  0  0
 44 60  1  6  0  0  0
M  END
>  <Mol_ID> (3,390)
5317

>  <Formula> (3,390)
C42H64O14

>  <MolWeight> (3,390)
792.94916

>  <Cat> (3,390)
S3246

>  <Name> (3,390)
Picfeltarraenin IB

>  <Synonyms> (3,390)
N/A

>  <Target> (3,390)
AChR

>  <Form> (3,390)
free base

>  <CAS> (3,390)
97230-46-1

>  <URL> (3,390)
http://www.selleckchem.com/products/picfeltarraenin-ib.html

$$$$

csChFnd80/01132616052D

 36 39  0  0  0  0  0  0  0  0999 V2000
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    1.2124    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 10  1  0  0  0  0
  2 15  1  1  0  0  0
  5 16  1  1  0  0  0
  9 17  1  1  0  0  0
 10 18  1  6  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 12  1  0  0  0  0
 11 22  1  1  0  0  0
 12 23  1  1  0  0  0
 13 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
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 25 32  2  0  0  0  0
 21 20  1  1  0  0  0
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 21 35  1  0  0  0  0
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M  END
>  <Mol_ID> (3,391)
5337

>  <Formula> (3,391)
C28H42O7

>  <MolWeight> (3,391)
490.62888

>  <Cat> (3,391)
S3271

>  <Name> (3,391)
Caudatin

>  <Synonyms> (3,391)
Cauldatin

>  <Target> (3,391)
Apoptosis related

>  <Form> (3,391)
free base

>  <CAS> (3,391)
38395-02-7

>  <URL> (3,391)
http://www.selleckchem.com/products/caudatin.html

$$$$

csChFnd80/01132616052D

 38 45  0  0  0  0  0  0  0  0999 V2000
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    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  6  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
 16 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 15 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 21 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 13 32  1  0  0  0  0
 11 33  1  0  0  0  0
  3 34  1  0  0  0  0
  1 35  1  0  0  0  0
 23 36  1  0  0  0  0
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M  END
>  <Mol_ID> (3,392)
5339

>  <Formula> (3,392)
C30H16O8

>  <MolWeight> (3,392)
504.44324

>  <Cat> (3,392)
S3273

>  <Name> (3,392)
Hypericin

>  <Synonyms> (3,392)
Hyp, HY

>  <Target> (3,392)
Hydroxylase,MAO,P450 (e.g. CYP17),PKC,Reverse Transcriptase,Telomerase

>  <Form> (3,392)
free base

>  <CAS> (3,392)
548-04-9

>  <URL> (3,392)
http://www.selleckchem.com/products/hypericin.html

$$$$

csChFnd80/01132616052D

 76 85  0  0  0  0  0  0  0  0999 V2000
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   21.7308   10.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7586    5.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7622    8.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6027    4.1926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4208   10.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6013    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882    9.8082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0132    1.3907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9492    8.4202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2902   10.2615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7174    7.7090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.4883    8.4186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2871    7.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7348   10.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4883    9.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4494   10.9625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0947   11.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7174    6.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2514    6.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0303    8.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6887   12.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3053   12.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4823    5.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2514    9.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0341    5.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8246    7.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8253    6.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4383   13.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7173   12.6111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4057    6.3023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.9691    6.2958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2002    8.3851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9691    7.7061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2002    9.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3937    3.4946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3937    2.0898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7622    9.8113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6013    1.3926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8223    3.4884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5779   10.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8056    2.0879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5779   11.9287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8247   12.6485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0308    4.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2328   12.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158   14.7161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6158   16.1087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4123   16.8035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000   14.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5621    7.1453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0995    7.0233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8575    8.9299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5448   10.4668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7174    9.1237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 32  1  1  0  0  0  0
 32  2  1  6  0  0  0
  2 46  1  0  0  0  0
 43  3  1  1  0  0  0
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 50  6  1  1  0  0  0
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 57 12  1  1  0  0  0
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 66 16  1  6  0  0  0
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 23 29  1  0  0  0  0
 24 26  1  0  0  0  0
 24 34  1  0  0  0  0
 25 27  1  0  0  0  0
 26 30  1  0  0  0  0
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 28 30  1  0  0  0  0
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 29 37  1  6  0  0  0
 31 35  1  0  0  0  0
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 32 38  1  1  0  0  0
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 38 44  1  0  0  0  0
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 42 43  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 52  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  1  0  0  0
 54 55  1  0  0  0  0
 55 57  1  0  0  0  0
 56 59  1  0  0  0  0
 57 60  1  0  0  0  0
 58 60  1  0  0  0  0
 58 64  1  1  0  0  0
 59 61  1  0  0  0  0
 61 63  1  0  0  0  0
 62 63  1  0  0  0  0
 62 65  1  6  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 70  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  1  0  0  0
 26 72  1  6  0  0  0
 22 73  1  6  0  0  0
 23 74  1  6  0  0  0
 25 75  1  6  0  0  0
 24 76  1  1  0  0  0
M  END
>  <Mol_ID> (3,393)
5344

>  <Formula> (3,393)
C51H82O20

>  <MolWeight> (3,393)
1015.18478

>  <Cat> (3,393)
S3279

>  <Name> (3,393)
Polyphyllin B (Formosanin C)

>  <Synonyms> (3,393)
FC

>  <Target> (3,393)
Anti-infection

>  <Form> (3,393)
free base

>  <CAS> (3,393)
50773-42-7

>  <URL> (3,393)
http://www.selleckchem.com/products/polyphyllin-b-formosanin-c-.html

$$$$

csChFnd80/01132616052D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.3666    2.8483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418    0.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8528    7.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3666    0.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0792    9.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418    2.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3666    4.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3666    7.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5789    6.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5789    4.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541    4.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541    6.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3441    8.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6013    9.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8640    8.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    4.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  4 17  1  0  0  0  0
  4 26  1  0  0  0  0
  5 18  1  0  0  0  0
  6 20  2  0  0  0  0
  7 25  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 16  2  0  0  0  0
 10 11  2  0  0  0  0
 11 20  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,394)
5352

>  <Formula> (3,394)
C19H12O7

>  <MolWeight> (3,394)
352.29438

>  <Cat> (3,394)
S3289

>  <Name> (3,394)
Daphnoretin

>  <Synonyms> (3,394)
Dephnoretin, Thymelol

>  <Target> (3,394)
Akt,Apoptosis related,PKC

>  <Form> (3,394)
free base

>  <CAS> (3,394)
2034-69-7

>  <URL> (3,394)
http://www.selleckchem.com/products/daphnoretin.html

$$$$

csChFnd80/01132616052D

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3119    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5223    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7328    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9432    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1536    4.8757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3660    4.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5785    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1552    6.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 11 13  3  0  0  0  0
 13 14  1  0  0  0  0
 14 15  3  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  6  0  0  0
M  END
>  <Mol_ID> (3,395)
5354

>  <Formula> (3,395)
C17H24O2

>  <MolWeight> (3,395)
260.37126

>  <Cat> (3,395)
S3292

>  <Name> (3,395)
Falcarindiol

>  <Synonyms> (3,395)
FAD, (3R,8S)-Falcarindiol, FaDOH

>  <Target> (3,395)
ERK,Interleukins,JNK,NOS,STAT,TNF-alpha

>  <Form> (3,395)
free base

>  <CAS> (3,395)
225110-25-8

>  <URL> (3,395)
http://www.selleckchem.com/products/falcarindiol.html

$$$$

csChFnd80/01132616052D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.4951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7903    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8854    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8754    4.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3878    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 10 22  2  0  0  0  0
M  END
>  <Mol_ID> (3,396)
5358

>  <Formula> (3,396)
C16H12O6

>  <MolWeight> (3,396)
300.26288

>  <Cat> (3,396)
S3296

>  <Name> (3,396)
Hispidulin

>  <Synonyms> (3,396)
Dinatin

>  <Target> (3,396)
Akt,AMPK,Apoptosis related,Mitochondrial Metabolism,PI3K,Pim

>  <Form> (3,396)
free base

>  <CAS> (3,396)
1447-88-7

>  <URL> (3,396)
http://www.selleckchem.com/products/hispidulin.html

$$$$

csChFnd80/01132616052D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.1951    4.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4951    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    6.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3951    4.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0951    3.6289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4951    3.6289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5903    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    7.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    8.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7830    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9757    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9757    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0709    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7684    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  1  0  0  0
  6 10  1  6  0  0  0
  4 11  1  6  0  0  0
  8 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,397)
5361

>  <Formula> (3,397)
C21H24O8

>  <MolWeight> (3,397)
404.41046

>  <Cat> (3,397)
S3300

>  <Name> (3,397)
Desoxyrhaponticin

>  <Synonyms> (3,397)
DC, DES

>  <Target> (3,397)
Apoptosis related,Carbohydrate Metabolism,Fatty Acid Synthase

>  <Form> (3,397)
free base

>  <CAS> (3,397)
30197-14-9

>  <URL> (3,397)
http://www.selleckchem.com/products/desoxyrhaponticin.html

$$$$

csChFnd80/01132616052D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.8499    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  2  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (3,398)
5371

>  <Formula> (3,398)
C12H6Cl2O2

>  <MolWeight> (3,398)
253.08084

>  <Cat> (3,398)
S6570

>  <Name> (3,398)
TPI-1

>  <Synonyms> (3,398)
Tyrosine Phosphatase Inhibitor 1

>  <Target> (3,398)
phosphatase

>  <Form> (3,398)
free base

>  <CAS> (3,398)
79756-69-7

>  <URL> (3,398)
http://www.selleckchem.com/products/tpi-1.html

$$$$

csChFnd80/01132616052D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  2  0  0  0  0
  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 13 16  1  0  0  0  0
 18 19  1  0  0  0  0
 12 18  1  0  0  0  0
  7 10  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 26 27  1  0  0  0  0
 23 26  1  0  0  0  0
 28 29  1  0  0  0  0
 22 28  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,399)
5373

>  <Formula> (3,399)
C23H24O6

>  <MolWeight> (3,399)
396.43306

>  <Cat> (3,399)
S6630

>  <Name> (3,399)
Dimethylcurcumin (ASC-J9)

>  <Synonyms> (3,399)
Dimethyl curcumin, ASCJ 9, GO-Y025

>  <Target> (3,399)
Androgen Receptor

>  <Form> (3,399)
free base

>  <CAS> (3,399)
52328-98-0

>  <URL> (3,399)
http://www.selleckchem.com/products/dimethylcurcumin-asc-j9.html

$$$$

csChFnd80/01132616052D

 31 36  0  0  0  0  0  0  0  0999 V2000
   11.6149    6.2716    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9535    5.4017    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4142    3.7525    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    6.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714    5.2106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5245    7.5940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3121    6.8940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6663    8.2941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6507    0.9351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8492    9.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2900    0.6421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791    6.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    7.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6082    7.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7192    4.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5245    8.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5240    2.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0891    4.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5890    1.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 12  1  0  0  0  0
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  6 23  1  0  0  0  0
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 10 23  2  0  0  0  0
 11 27  2  0  0  0  0
 12 13  1  0  0  0  0
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 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
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 22 26  2  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 30  2  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (3,400)
5376

>  <Formula> (3,400)
C20H15F3N8

>  <MolWeight> (3,400)
424.3819096

>  <Cat> (3,400)
S6762

>  <Name> (3,400)
Bozitinib (PLB-1001)

>  <Synonyms> (3,400)
CBT-101, APL-101, CBI-3103

>  <Target> (3,400)
c-Met

>  <Form> (3,400)
free base

>  <CAS> (3,400)
1440964-89-5

>  <URL> (3,400)
http://www.selleckchem.com/products/bozitinib.html

$$$$

csChFnd80/01132616052D

 31 35  0  0  0  0  0  0  0  0999 V2000
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    9.4448    2.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5910    1.3130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9607    1.0221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6607    2.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8375    2.6740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0146    3.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6221    3.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0530    2.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8758    1.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2324    3.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  6 11  1  0  0  0  0
  5  9  1  0  0  0  0
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 23 24  1  0  0  0  0
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 30 31  1  0  0  0  0
 26 30  1  0  0  0  0
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 15 18  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,401)
5384

>  <Formula> (3,401)
C24H28N6O

>  <MolWeight> (3,401)
416.51872

>  <Cat> (3,401)
S6850

>  <Name> (3,401)
NE 52-QQ57

>  <Synonyms> (3,401)
N/A

>  <Target> (3,401)
cAMP,COX,GPR,Interleukins,NOS,PGES,TNF-alpha

>  <Form> (3,401)
free base

>  <CAS> (3,401)
1401728-56-0

>  <URL> (3,401)
http://www.selleckchem.com/products/ne-52-qq57.html

$$$$

csChFnd80/01132616052D

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  3  4  2  0  0  0  0
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  5  7  1  0  0  0  0
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 27 21  1  0  0  0  0
 22 28  2  0  0  0  0
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M  END
>  <Mol_ID> (3,402)
5385

>  <Formula> (3,402)
C28H23Cl5N2O2

>  <MolWeight> (3,402)
596.75942

>  <Cat> (3,402)
S6851

>  <Name> (3,402)
RA-190

>  <Synonyms> (3,402)
N/A

>  <Target> (3,402)
Autophagy,p53,Proteasome

>  <Form> (3,402)
free base

>  <CAS> (3,402)
1617495-03-0

>  <URL> (3,402)
http://www.selleckchem.com/products/ra-190.html

$$$$

csChFnd80/01132616052D

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   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 27  1  0  0  0  0
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M  END
>  <Mol_ID> (3,403)
5386

>  <Formula> (3,403)
C30H30O8

>  <MolWeight> (3,403)
518.5544

>  <Cat> (3,403)
S6852

>  <Name> (3,403)
Gossypol

>  <Synonyms> (3,403)
BL 193

>  <Target> (3,403)
Apoptosis related,Bcl-2,Dehydrogenase

>  <Form> (3,403)
free base

>  <CAS> (3,403)
303-45-7

>  <URL> (3,403)
http://www.selleckchem.com/products/gossypol.html

$$$$

csChFnd80/01132616052D

 30 34  0  0  0  0  0  0  0  0999 V2000
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 27 30  2  0  0  0  0
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M  END
>  <Mol_ID> (3,404)
5387

>  <Formula> (3,404)
C23H22F2N4O

>  <MolWeight> (3,404)
408.4437864

>  <Cat> (3,404)
S6853

>  <Name> (3,404)
ONC206

>  <Synonyms> (3,404)
N/A

>  <Target> (3,404)
Dopamine Receptor

>  <Form> (3,404)
free base

>  <CAS> (3,404)
1638178-87-6

>  <URL> (3,404)
http://www.selleckchem.com/products/onc206.html

$$$$

csChFnd80/01132616052D

 41 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,405)
5391

>  <Formula> (3,405)
C31H29FN4O5

>  <MolWeight> (3,405)
556.5841632

>  <Cat> (3,405)
S6870

>  <Name> (3,405)
Ningetinib

>  <Synonyms> (3,405)
CT-053, DE-120, CT053PTSA

>  <Target> (3,405)
Axl,c-Met,VEGFR

>  <Form> (3,405)
free base

>  <CAS> (3,405)
1394820-69-9

>  <URL> (3,405)
http://www.selleckchem.com/products/ningetinib.html

$$$$

csChFnd80/01132616052D

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  5  9  1  0  0  0  0
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M  END
>  <Mol_ID> (3,406)
5393

>  <Formula> (3,406)
C25H28Cl2N4O3

>  <MolWeight> (3,406)
503.42082

>  <Cat> (3,406)
S6877

>  <Name> (3,406)
EOAI3402143

>  <Synonyms> (3,406)
N/A

>  <Target> (3,406)
Apoptosis related,DUB

>  <Form> (3,406)
free base

>  <CAS> (3,406)
1699750-95-2

>  <URL> (3,406)
http://www.selleckchem.com/products/eoai3402143.html

$$$$

csChFnd80/01132616052D

 36 40  0  0  0  0  0  0  0  0999 V2000
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    4.2000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8859    0.0798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 11 22  1  0  0  0  0
  9 10  1  0  0  0  0
 26 27  1  0  0  0  0
  6 26  1  0  0  0  0
 28 29  1  0  0  0  0
  5 28  1  0  0  0  0
 30 31  1  0  0  0  0
  4 30  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,407)
5395

>  <Formula> (3,407)
C26H29N5O4S

>  <MolWeight> (3,407)
507.60456

>  <Cat> (3,407)
S6880

>  <Name> (3,407)
SRT-1460

>  <Synonyms> (3,407)
N/A

>  <Target> (3,407)
Sirtuin

>  <Form> (3,407)
free base

>  <CAS> (3,407)
925432-73-1

>  <URL> (3,407)
http://www.selleckchem.com/products/srt-1460.html

$$$$

csChFnd80/01132616052D

 27 31  0  0  0  0  0  0  0  0999 V2000
   12.5734    4.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 18  1  0  0  0  0
  9 18  2  0  0  0  0
 13 18  1  0  0  0  0
 20 21  1  0  0  0  0
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 24 25  1  0  0  0  0
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 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 26 27  3  0  0  0  0
 19 26  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,408)
5396

>  <Formula> (3,408)
C20H11N5OS

>  <MolWeight> (3,408)
369.39924

>  <Cat> (3,408)
S6882

>  <Name> (3,408)
HI-TOPK-032

>  <Synonyms> (3,408)
N/A

>  <Target> (3,408)
Apoptosis related,Caspase,ERK,p53,PARP,TOPK

>  <Form> (3,408)
free base

>  <CAS> (3,408)
487020-03-1

>  <URL> (3,408)
http://www.selleckchem.com/products/hi-topk-032.html

$$$$

csChFnd80/01132616052D

 38 41  0  0  0  0  0  0  0  0999 V2000
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 22 23  1  0  0  0  0
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M  END
>  <Mol_ID> (3,409)
5403

>  <Formula> (3,409)
C33H36N2O3

>  <MolWeight> (3,409)
508.65054

>  <Cat> (3,409)
S6905

>  <Name> (3,409)
MCP110

>  <Synonyms> (3,409)
N/A

>  <Target> (3,409)
Raf,Ras

>  <Form> (3,409)
free base

>  <CAS> (3,409)
521310-51-0

>  <URL> (3,409)
http://www.selleckchem.com/products/mcp110.html

$$$$

csChFnd80/01132616052D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,410)
5409

>  <Formula> (3,410)
C15H15FN6O2S2

>  <MolWeight> (3,410)
394.4470032

>  <Cat> (3,410)
S7773

>  <Name> (3,410)
CDKI-73

>  <Synonyms> (3,410)
N/A

>  <Target> (3,410)
CDK

>  <Form> (3,410)
free base

>  <CAS> (3,410)
1421693-22-2

>  <URL> (3,410)
http://www.selleckchem.com/products/cdki-73.html

$$$$

csChFnd80/01132616052D

 36 40  0  0  0  0  0  0  0  0999 V2000
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 16  8  1  0  0  0  0
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M  END
>  <Mol_ID> (3,411)
5410

>  <Formula> (3,411)
C27H32ClN5O3

>  <MolWeight> (3,411)
510.02768

>  <Cat> (3,411)
S7803

>  <Name> (3,411)
GSK484 HCl

>  <Synonyms> (3,411)
GSK484 hydrochloride

>  <Target> (3,411)
PAD

>  <Form> (3,411)
hydrochloride

>  <CAS> (3,411)
1652591-81-5

>  <URL> (3,411)
http://www.selleckchem.com/products/gsk484-hcl.html

$$$$

csChFnd80/01132616052D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,412)
5413

>  <Formula> (3,412)
C19H16N2O2S

>  <MolWeight> (3,412)
336.40754

>  <Cat> (3,412)
S8543

>  <Name> (3,412)
ARN-3236

>  <Synonyms> (3,412)
N/A

>  <Target> (3,412)
Apoptosis related,SIK

>  <Form> (3,412)
free base

>  <CAS> (3,412)
1613710-01-2

>  <URL> (3,412)
http://www.selleckchem.com/products/arn-3236.html

$$$$

csChFnd80/01132616052D

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M  END
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5414

>  <Formula> (3,413)
C25H27N5O2

>  <MolWeight> (3,413)
429.51418

>  <Cat> (3,413)
S8574

>  <Name> (3,413)
BI 894999

>  <Synonyms> (3,413)
N/A

>  <Target> (3,413)
Epigenetic Reader Domain

>  <Form> (3,413)
free base

>  <CAS> (3,413)
1660117-38-3

>  <URL> (3,413)
http://www.selleckchem.com/products/bi894999.html

$$$$

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>  <Mol_ID> (3,414)
5415

>  <Formula> (3,414)
C31H25F2N5O7S

>  <MolWeight> (3,414)
649.6213064

>  <Cat> (3,414)
S8590

>  <Name> (3,414)
GSK 2837808A

>  <Synonyms> (3,414)
N/A

>  <Target> (3,414)
Dehydrogenase,LDH

>  <Form> (3,414)
free base

>  <CAS> (3,414)
1445879-21-9

>  <URL> (3,414)
http://www.selleckchem.com/products/gsk-2837808A.html

$$$$

csChFnd80/01132616052D

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A   29
Rotation(+)
M  END
>  <Mol_ID> (3,415)
5416

>  <Formula> (3,415)
C19H18F2N4O2RS

>  <MolWeight> (3,415)
404.4336264

>  <Cat> (3,415)
S8730

>  <Name> (3,415)
BAY 1251152

>  <Synonyms> (3,415)
(+)-BAY-1251152

>  <Target> (3,415)
CDK

>  <Form> (3,415)
free base

>  <CAS> (3,415)
1610358-56-9

>  <URL> (3,415)
http://www.selleckchem.com/products/bay1251152.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,416)
5417

>  <Formula> (3,416)
C24H33ClN6O2S

>  <MolWeight> (3,416)
505.07582

>  <Cat> (3,416)
S8783

>  <Name> (3,416)
JSH-150

>  <Synonyms> (3,416)
N/A

>  <Target> (3,416)
CDK

>  <Form> (3,416)
free base

>  <CAS> (3,416)
2247481-21-4

>  <URL> (3,416)
http://www.selleckchem.com/products/jsh-150.html

$$$$

csChFnd80/01132616052D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,417)
5418

>  <Formula> (3,417)
C18H18F2N2O4

>  <MolWeight> (3,417)
364.3433264

>  <Cat> (3,417)
S8824

>  <Name> (3,417)
EMD638683

>  <Synonyms> (3,417)
N/A

>  <Target> (3,417)
SGK

>  <Form> (3,417)
free base

>  <CAS> (3,417)
1181770-72-8

>  <URL> (3,417)
http://www.selleckchem.com/products/emd638683.html

$$$$

csChFnd80/01132616052D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 27 29  2  0  0  0  0
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M  END
>  <Mol_ID> (3,418)
5420

>  <Formula> (3,418)
C20H17F2N5O2

>  <MolWeight> (3,418)
397.3780864

>  <Cat> (3,418)
S8845

>  <Name> (3,418)
GSK3145095

>  <Synonyms> (3,418)
N/A

>  <Target> (3,418)
RIP kinase

>  <Form> (3,418)
free base

>  <CAS> (3,418)
1622849-43-7

>  <URL> (3,418)
http://www.selleckchem.com/products/gsk3145095.html

$$$$

csChFnd80/01132616052D

 30 32  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,419)
5421

>  <Formula> (3,419)
C20H16Cl3N3O4

>  <MolWeight> (3,419)
468.71774

>  <Cat> (3,419)
S8850

>  <Name> (3,419)
JH-RE-06

>  <Synonyms> (3,419)
N/A

>  <Target> (3,419)
DNA/RNA Synthesis

>  <Form> (3,419)
free base

>  <CAS> (3,419)
1361227-90-8

>  <URL> (3,419)
http://www.selleckchem.com/products/jh-re-06.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,420)
5422

>  <Formula> (3,420)
C26H16ClF9N2O2

>  <MolWeight> (3,420)
594.8560688

>  <Cat> (3,420)
S8905

>  <Name> (3,420)
MYCi361

>  <Synonyms> (3,420)
NUCC-0196361

>  <Target> (3,420)
Myc

>  <Form> (3,420)
free base

>  <CAS> (3,420)
2289690-31-7

>  <URL> (3,420)
http://www.selleckchem.com/products/myci361.html

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free base

>  <CAS> (3,422)
2230836-55-0

>  <URL> (3,422)
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2225938-17-8

>  <URL> (3,423)
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (3,424)
5426

>  <Formula> (3,424)
C18H12ClF2N5O3S

>  <MolWeight> (3,424)
451.8343864

>  <Cat> (3,424)
S8929

>  <Name> (3,424)
GCN2iB

>  <Synonyms> (3,424)
N/A

>  <Target> (3,424)
Serine/threonin kinase

>  <Form> (3,424)
free base

>  <CAS> (3,424)
2183470-12-2

>  <URL> (3,424)
http://www.selleckchem.com/products/gcn2ib.html

$$$$

csChFnd80/01132616052D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.7847    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13  9  2  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 22 23  1  0  0  0  0
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 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,425)
5429

>  <Formula> (3,425)
C18H19N5O3

>  <MolWeight> (3,425)
353.37516

>  <Cat> (3,425)
S8965

>  <Name> (3,425)
BO-264

>  <Synonyms> (3,425)
N/A

>  <Target> (3,425)
Apoptosis related,FGFR,TACC3

>  <Form> (3,425)
free base

>  <CAS> (3,425)
2408648-20-2

>  <URL> (3,425)
http://www.selleckchem.com/products/bo-264.html

$$$$

csChFnd80/01132616052D

 42 47  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,426)
5431

>  <Formula> (3,426)
C32H30FN5O4

>  <MolWeight> (3,426)
567.6101032

>  <Cat> (3,426)
S8975

>  <Name> (3,426)
Mezigdomide (CC-92480)

>  <Synonyms> (3,426)
N/A

>  <Target> (3,426)
E3 Ligase

>  <Form> (3,426)
free base

>  <CAS> (3,426)
2259648-80-9

>  <URL> (3,426)
http://www.selleckchem.com/products/cc-92480.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,427)
5436

>  <Formula> (3,427)
C19H23FN2O3S

>  <MolWeight> (3,427)
378.4609232

>  <Cat> (3,427)
S8992

>  <Name> (3,427)
RBN012759

>  <Synonyms> (3,427)
N/A

>  <Target> (3,427)
PARP

>  <Form> (3,427)
free base

>  <CAS> (3,427)
2360851-29-0

>  <URL> (3,427)
http://www.selleckchem.com/products/rbn012759.html

$$$$

csChFnd80/01132616052D

 30 35  0  0  0  0  0  0  0  0999 V2000
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    5.8914    3.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    3.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    1.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3264    4.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6587    5.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7085    2.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542    3.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542    1.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7899    4.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418    3.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418    1.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5055    6.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6611    6.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1138    4.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3264    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9328    3.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7863    3.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6876    6.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3257    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0805    6.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8995    5.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 18  1  0  0  0  0
  2 26  1  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 17 25  2  0  0  0  0
 18 19  2  0  0  0  0
 22 24  2  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (3,428)
5439

>  <Formula> (3,428)
C22H13FN2O5

>  <MolWeight> (3,428)
404.3474232

>  <Cat> (3,428)
S9602

>  <Name> (3,428)
Elraglusib

>  <Synonyms> (3,428)
9-ing-41

>  <Target> (3,428)
Apoptosis related,GSK-3

>  <Form> (3,428)
free base

>  <CAS> (3,428)
1034895-42-5

>  <URL> (3,428)
http://www.selleckchem.com/products/9-ing-41.html

$$$$

csChFnd80/01132616052D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6333    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    3.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6954    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9059    2.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1163    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9059    3.7799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2626    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3320    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3952    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4834    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    2.3869    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0857    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,429)
5440

>  <Formula> (3,429)
C13H16F3N5O

>  <MolWeight> (3,429)
315.2942496

>  <Cat> (3,429)
S9604

>  <Name> (3,429)
IM156

>  <Synonyms> (3,429)
HL156A

>  <Target> (3,429)
AMPK,Apoptosis related,OXPHOS

>  <Form> (3,429)
free base

>  <CAS> (3,429)
1422365-93-2

>  <URL> (3,429)
http://www.selleckchem.com/products/im156.html

$$$$

csChFnd80/01132616052D

 21 20  0  0  0  0  0  0  0  0999 V2000
   10.9120    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    8.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (3,430)
5443

>  <Formula> (3,430)
C18H32O3

>  <MolWeight> (3,430)
296.44488

>  <Cat> (3,430)
S9611

>  <Name> (3,430)
ABTL-0812

>  <Synonyms> (3,430)
¦Á-Hydroxylinoleic acid

>  <Target> (3,430)
Akt,Autophagy,mTOR,ROS

>  <Form> (3,430)
free base

>  <CAS> (3,430)
57818-44-7

>  <URL> (3,430)
http://www.selleckchem.com/products/abtl-0812.html

$$$$

csChFnd80/01132616052D

 35 37  0  0  0  0  0  0  0  0999 V2000
    2.4147    3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    1.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8398    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8398    3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    4.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    4.1884    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0481    1.3930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    1.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2606    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2606    3.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4729    1.3930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6855    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8980    1.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1105    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1105    3.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8980    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6855    3.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3228    4.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5354    3.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7478    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9602    3.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9604    2.0929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7480    1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5354    2.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1726    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3852    3.4929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1726    5.5930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5975    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8080    3.4941    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   20.5974    5.5907    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
   21.8059    4.8907    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.0897    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6966    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
M  ISO  1  30   2
M  ISO  1  31   2
M  ISO  1  32   2
M  END
>  <Mol_ID> (3,431)
5444

>  <Formula> (3,431)
C21H13ClD3F3N4O3

>  <MolWeight> (3,431)
467.843434934

>  <Cat> (3,431)
S9621

>  <Name> (3,431)
Donafenib (Sorafenib D3)

>  <Synonyms> (3,431)
Bay 43-9006 D3, CM-4307

>  <Target> (3,431)
Raf,VEGFR

>  <Form> (3,431)
free base

>  <CAS> (3,431)
1130115-44-4

>  <URL> (3,431)
http://www.selleckchem.com/products/donafenib-sorafenib-d3.html

$$$$

csChFnd80/01132616052D

 18 20  0  0  0  0  0  0  0  0999 V2000
    5.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,432)
5445

>  <Formula> (3,432)
C15H12O3

>  <MolWeight> (3,432)
240.25398

>  <Cat> (3,432)
S9634

>  <Name> (3,432)
Phenoxodiol (Haginin E)

>  <Synonyms> (3,432)
Idronoxil, Dehydroequol, NV 06, PXD

>  <Target> (3,432)
Apoptosis related,Caspase,IAP,Topoisomerase

>  <Form> (3,432)
free base

>  <CAS> (3,432)
81267-65-4

>  <URL> (3,432)
http://www.selleckchem.com/products/phenoxodiol.html

$$$$

csChFnd80/01132616052D

 39 44  0  0  0  0  0  0  0  0999 V2000
    2.8103    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409    3.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    1.7897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6430    1.7897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    3.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    5.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305    6.0441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1554    6.0441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    8.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1554    7.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3678    8.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3678    9.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0051    6.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7927    8.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2176    5.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6425    5.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4196    7.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  1  6  1  0  0  0  0
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  8  9  1  0  0  0  0
  6  7  1  0  0  0  0
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 19 20  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  2  0  0  0  0
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 27 32  1  0  0  0  0
 33 34  1  0  0  0  0
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 33 36  1  0  0  0  0
 30 35  1  0  0  0  0
 25 27  1  0  0  0  0
 22 25  1  0  0  0  0
 15 19  1  0  0  0  0
 16 37  1  0  0  0  0
 12 14  1  0  0  0  0
  4 38  1  0  0  0  0
  8 39  1  0  0  0  0
M  END
>  <Mol_ID> (3,433)
5446

>  <Formula> (3,433)
C25H29F2N9O3

>  <MolWeight> (3,433)
541.5530664

>  <Cat> (3,433)
S9639

>  <Name> (3,433)
VX-803 (M4344)

>  <Synonyms> (3,433)
ATR inhibitor 2

>  <Target> (3,433)
ATM/ATR,Chk

>  <Form> (3,433)
free base

>  <CAS> (3,433)
1613191-99-3

>  <URL> (3,433)
http://www.selleckchem.com/products/vx803-m4344.html

$$$$

csChFnd80/01132616052D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    6.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.5717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    5.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    6.8369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8267    5.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    3.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8400    1.6199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2072    1.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1424    2.3679    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5743    1.0387    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 11  1  0  0  0  0
 10 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 10  1  0  0  0  0
 23 26  2  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <Mol_ID> (3,434)
5448

>  <Formula> (3,434)
C22H24F3N3O3

>  <MolWeight> (3,434)
435.4394696

>  <Cat> (3,434)
S9648

>  <Name> (3,434)
NEO2734

>  <Synonyms> (3,434)
EP31670

>  <Target> (3,434)
Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (3,434)
free base

>  <CAS> (3,434)
2081072-29-7

>  <URL> (3,434)
http://www.selleckchem.com/products/neo2734.html

$$$$

csChFnd80/01132616052D

 40 43  0  0  0  0  0  0  0  0999 V2000
    7.8353    4.8498    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.0456    5.1489    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263    7.0105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6229    5.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1353    3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5353    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6851    4.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4726    2.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    8.6313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0478    4.1498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6842   12.5286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1980    5.5498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   15.1100    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
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  4 19  1  0  0  0  0
 16  5  1  1  0  0  0
  6 20  1  0  0  0  0
  7 28  1  0  0  0  0
  8 22  2  0  0  0  0
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 10 31  1  0  0  0  0
 11 27  2  0  0  0  0
 19 12  1  6  0  0  0
 12 21  1  0  0  0  0
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 25 13  1  1  0  0  0
 14 22  1  0  0  0  0
 14 24  2  0  0  0  0
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 21 23  2  0  0  0  0
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 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 34  1  0  0  0  0
 32 35  2  0  0  0  0
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 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  2  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (3,435)
5449

>  <Formula> (3,435)
C25H27F2N4O8P

>  <MolWeight> (3,435)
580.4744474

>  <Cat> (3,435)
S9649

>  <Name> (3,435)
Acelarin (NUC-1031)

>  <Synonyms> (3,435)
CPF-31, MTL-007, GTPL7389

>  <Target> (3,435)
DNA/RNA Synthesis

>  <Form> (3,435)
free base

>  <CAS> (3,435)
840506-29-8

>  <URL> (3,435)
http://www.selleckchem.com/products/acelarin-nuc-1031.html

$$$$

csChFnd80/01132616052D

 34 38  0  0  0  0  0  0  0  0999 V2000
    4.8115    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0239    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4488    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6612    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6612    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4488    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4488    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6570    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    9.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,436)
5450

>  <Formula> (3,436)
C25H20FN7O

>  <MolWeight> (3,436)
453.4710032

>  <Cat> (3,436)
S9658

>  <Name> (3,436)
SP-96

>  <Synonyms> (3,436)
N/A

>  <Target> (3,436)
Aurora Kinase

>  <Form> (3,436)
free base

>  <CAS> (3,436)
2682114-54-9

>  <URL> (3,436)
http://www.selleckchem.com/products/sp-146.html

$$$$

csChFnd80/01132616052D

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 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 36  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 17 32  1  0  0  0  0
 18 26  1  0  0  0  0
 28 37  2  0  0  0  0
 35 38  2  0  0  0  0
 34 39  1  6  0  0  0
 40 41  1  0  0  0  0
 19 40  1  0  0  0  0
 42 43  1  0  0  0  0
 34 42  1  1  0  0  0
 15 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,437)
5455

>  <Formula> (3,437)
C33H38N4O6

>  <MolWeight> (3,437)
586.67802

>  <Cat> (3,437)
S1198

>  <Name> (3,437)
Irinotecan (CPT-11)

>  <Synonyms> (3,437)
(+)-Irinotecan,CPT-11

>  <Target> (3,437)
Topoisomerase

>  <Form> (3,437)
Free Base

>  <CAS> (3,437)
97682-44-5

>  <URL> (3,437)
https://www.selleckchem.com/products/Irinotecan-cpt-11.html

$$$$

csChFnd80/01132616052D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.0473    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    8.6193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4499    0.6422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
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  2 22  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 16  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  2  0  0  0  0
 11 18  2  0  0  0  0
 12 13  1  0  0  0  0
 15 19  1  0  0  0  0
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 17 23  1  0  0  0  0
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M  END
>  <Mol_ID> (3,438)
5481

>  <Formula> (3,438)
C21H18N2O

>  <MolWeight> (3,438)
314.38042

>  <Cat> (3,438)
S0765

>  <Name> (3,438)
MAZ51

>  <Synonyms> (3,438)
N/A

>  <Target> (3,438)
Akt,Apoptosis related,GSK-3,Rho,VEGFR

>  <Form> (3,438)
Free Base

>  <CAS> (3,438)
163655-37-6

>  <URL> (3,438)
https://www.selleckchem.com/products/maz51.html

$$$$

csChFnd80/01132616052D

 33 36  0  0  0  0  0  0  0  0999 V2000
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   14.6435    4.2083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  4  1  1  0  0  0  0
  6  1  2  0  0  0  0
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 17  2  1  0  0  0  0
  2  5  1  0  0  0  0
 25  3  1  0  0  0  0
 13  4  1  0  0  0  0
 22  4  2  0  0  0  0
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 11  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  6  1  0  0  0  0
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  7 24  1  1  0  0  0
 12  8  1  0  0  0  0
  8 26  1  6  0  0  0
  9 21  1  6  0  0  0
 10  9  1  0  0  0  0
 14 10  1  0  0  0  0
 11 18  1  0  0  0  0
 12 27  1  1  0  0  0
 14 12  1  0  0  0  0
 13 19  2  0  0  0  0
 14 29  1  6  0  0  0
 19 15  1  0  0  0  0
 18 17  1  0  0  0  0
 18 20  1  1  0  0  0
 23 19  1  0  0  0  0
 28 20  1  0  0  0  0
 31 20  1  0  0  0  0
 32 20  1  0  0  0  0
 21 23  1  0  0  0  0
 33 25  1  0  0  0  0
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M  END
>  <Mol_ID> (3,439)
5485

>  <Formula> (3,439)
C22H28O11

>  <MolWeight> (3,439)
468.45112

>  <Cat> (3,439)
S9029

>  <Name> (3,439)
Prim-o-glucosylcimifugin

>  <Synonyms> (3,439)
Cimifugin beta-D-glucopyranoside, Cimifugin 7-glucoside

>  <Target> (3,439)
COX,NOS

>  <Form> (3,439)
Free Base

>  <CAS> (3,439)
80681-45-4

>  <URL> (3,439)
https://www.selleckchem.com/products/prim-o-glucosylcimifugin.html

$$$$

csChFnd80/01132616052D

 59 65  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,440)
5487

>  <Formula> (3,440)
C42H66O14

>  <MolWeight> (3,440)
794.96504

>  <Cat> (3,440)
S9037

>  <Name> (3,440)
Tenacissoside H

>  <Synonyms> (3,440)
N/A

>  <Target> (3,440)
Immunology & Inflammation related

>  <Form> (3,440)
Free Base

>  <CAS> (3,440)
191729-45-0

>  <URL> (3,440)
https://www.selleckchem.com/products/tenacissoside-h.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,441)
5488

>  <Formula> (3,441)
C48H78O18

>  <MolWeight> (3,441)
943.12212

>  <Cat> (3,441)
S9074

>  <Name> (3,441)
Buddlejasaponin IVb

>  <Synonyms> (3,441)
Saikosaponin 1b

>  <Target> (3,441)
Immunology & Inflammation related

>  <Form> (3,441)
Free Base

>  <CAS> (3,441)
152580-79-5

>  <URL> (3,441)
https://www.selleckchem.com/products/buddlejasaponin-ivb.html

$$$$

csChFnd80/01132616052D

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5492

>  <Formula> (3,442)
C51H82O21

>  <MolWeight> (3,442)
1031.18418

>  <Cat> (3,442)
S9156

>  <Name> (3,442)
Chonglou Saponin VII

>  <Synonyms> (3,442)
Dioscinin, Polyphyllin-VII, Paris saponin-VII

>  <Target> (3,442)
GSK-3

>  <Form> (3,442)
Free Base

>  <CAS> (3,442)
68124-04-9

>  <URL> (3,442)
https://www.selleckchem.com/products/chonglou-saponin-vii.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (3,443)
5499

>  <Formula> (3,443)
C21H22O5

>  <MolWeight> (3,443)
354.39638

>  <Cat> (3,443)
S9203

>  <Name> (3,443)
Notopterol

>  <Synonyms> (3,443)
N/A

>  <Target> (3,443)
Immunology & Inflammation related

>  <Form> (3,443)
Free Base

>  <CAS> (3,443)
88206-46-6

>  <URL> (3,443)
https://www.selleckchem.com/products/notopterol.html

$$$$

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M  END
>  <Mol_ID> (3,444)
5500

>  <Formula> (3,444)
C53H90O22

>  <MolWeight> (3,444)
1079.2685

>  <Cat> (3,444)
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>  <Name> (3,444)
Ginsenoside Rb3

>  <Synonyms> (3,444)
N/A

>  <Target> (3,444)
COX,NF-¦ÊB,NOS

>  <Form> (3,444)
Free Base

>  <CAS> (3,444)
68406-26-8

>  <URL> (3,444)
https://www.selleckchem.com/products/ginsenoside-rb3.html

$$$$

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M  END
>  <Mol_ID> (3,445)
5501

>  <Formula> (3,445)
C42H70O12

>  <MolWeight> (3,445)
766.998

>  <Cat> (3,445)
S9210

>  <Name> (3,445)
Ginsenoside Rk1

>  <Synonyms> (3,445)
N/A

>  <Target> (3,445)
Others

>  <Form> (3,445)
Free Base

>  <CAS> (3,445)
494753-69-4

>  <URL> (3,445)
https://www.selleckchem.com/products/ginsenoside-rk1.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,446)
5505

>  <Formula> (3,446)
C19H16ClNO4

>  <MolWeight> (3,446)
357.78764

>  <Cat> (3,446)
S9237

>  <Name> (3,446)
Berberrubine

>  <Synonyms> (3,446)
Beroline, 9-Berberoline

>  <Target> (3,446)
Immunology & Inflammation related

>  <Form> (3,446)
Free Base

>  <CAS> (3,446)
15401-69-1

>  <URL> (3,446)
https://www.selleckchem.com/products/berberrubine.html

$$$$

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M  END
>  <Mol_ID> (3,447)
5507

>  <Formula> (3,447)
C37H42N2O6

>  <MolWeight> (3,447)
610.73918

>  <Cat> (3,447)
S9247

>  <Name> (3,447)
Isoliensinine

>  <Synonyms> (3,447)
N/A

>  <Target> (3,447)
Immunology & Inflammation related

>  <Form> (3,447)
Free Base

>  <CAS> (3,447)
6817-41-0

>  <URL> (3,447)
https://www.selleckchem.com/products/isoliensinine.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,448)
5508

>  <Formula> (3,448)
C47H76O16

>  <MolWeight> (3,448)
897.09674

>  <Cat> (3,448)
S9262

>  <Name> (3,448)
Raddeanin A

>  <Synonyms> (3,448)
Raddeanin R3, NSC382873

>  <Target> (3,448)
HDAC

>  <Form> (3,448)
Free Base

>  <CAS> (3,448)
89412-79-3

>  <URL> (3,448)
https://www.selleckchem.com/products/raddeanin-a.html

$$$$

csChFnd80/01132616052D

 81 88  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,449)
5510

>  <Formula> (3,449)
C53H90O22

>  <MolWeight> (3,449)
1079.2685

>  <Cat> (3,449)
S9266

>  <Name> (3,449)
Ginsenoside Rc

>  <Synonyms> (3,449)
N/A

>  <Target> (3,449)
Immunology & Inflammation related

>  <Form> (3,449)
Free Base

>  <CAS> (3,449)
11021-14-0

>  <URL> (3,449)
https://www.selleckchem.com/products/ginsenoside-rc.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,450)
5512

>  <Formula> (3,450)
C39H50O19

>  <MolWeight> (3,450)
822.8029

>  <Cat> (3,450)
S9269

>  <Name> (3,450)
Epmedin C

>  <Synonyms> (3,450)
Baohuoside VI

>  <Target> (3,450)
Others

>  <Form> (3,450)
Free Base

>  <CAS> (3,450)
110642-44-9 (119760-73-5)

>  <URL> (3,450)
https://www.selleckchem.com/products/epmedin-c.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,451)
5517

>  <Formula> (3,451)
C52H86O22

>  <MolWeight> (3,451)
1063.22604

>  <Cat> (3,451)
S9300

>  <Name> (3,451)
Methylprotodioscin

>  <Synonyms> (3,451)
N/A

>  <Target> (3,451)
Immunology & Inflammation related

>  <Form> (3,451)
Free Base

>  <CAS> (3,451)
54522-52-0

>  <URL> (3,451)
https://www.selleckchem.com/products/methylprotodioscin.html

$$$$

csChFnd80/01132616052D

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 64 74  1  0  0  0  0
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M  END
>  <Mol_ID> (3,452)
5525

>  <Formula> (3,452)
C63H98O30

>  <MolWeight> (3,452)
1335.43422

>  <Cat> (3,452)
S9433

>  <Name> (3,452)
Tubeimoside II

>  <Synonyms> (3,452)
Tubeimoside B

>  <Target> (3,452)
Immunology & Inflammation related

>  <Form> (3,452)
Free Base

>  <CAS> (3,452)
115810-12-3

>  <URL> (3,452)
https://www.selleckchem.com/products/tubeimoside-ii.html

$$$$

csChFnd80/01132616052D

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 17  4  1  1  0  0  0
  9  5  1  6  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  2  0  0  0  0
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  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
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M  END
>  <Mol_ID> (3,453)
5529

>  <Formula> (3,453)
C11H16N4O4

>  <MolWeight> (3,453)
268.26914

>  <Cat> (3,453)
S9521

>  <Name> (3,453)
Pentostatin

>  <Synonyms> (3,453)
CI-825,Deoxycoformycin

>  <Target> (3,453)
Adenosine Deaminase,DNA/RNA Synthesis

>  <Form> (3,453)
Free Base

>  <CAS> (3,453)
53910-25-1

>  <URL> (3,453)
https://www.selleckchem.com/products/pentostatin.html

$$$$

csChFnd80/01132616052D

 24 27  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0  0  0  0
  8 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 19 11  1  0  0  0  0
 13 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 23 24  2  0  0  0  0
 24 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,454)
5535

>  <Formula> (3,454)
C22H23NO

>  <MolWeight> (3,454)
317.42412

>  <Cat> (3,454)
S0056

>  <Name> (3,454)
(E/Z)-BCI

>  <Synonyms> (3,454)
BCI, NSC 150117

>  <Target> (3,454)
Apoptosis related,phosphatase,ROS

>  <Form> (3,454)
Free Base

>  <CAS> (3,454)
15982-84-0

>  <URL> (3,454)
https://www.selleckchem.com/products/dual-specificity-protein-phosphatase-1-6-Inhibitor-bcl.html

$$$$

csChFnd80/01132616052D

 30 32  0  0  0  0  0  0  0  0999 V2000
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 14 16  1  0  0  0  0
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 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 29  2  0  0  0  0
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M  END
>  <Mol_ID> (3,455)
5541

>  <Formula> (3,455)
C22H19N3O5

>  <MolWeight> (3,455)
405.40336

>  <Cat> (3,455)
S0140

>  <Name> (3,455)
KS176

>  <Synonyms> (3,455)
N/A

>  <Target> (3,455)
BCRP

>  <Form> (3,455)
Free Base

>  <CAS> (3,455)
1253452-78-6

>  <URL> (3,455)
https://www.selleckchem.com/products/ks176.html

$$$$

csChFnd80/01132616052D

 20 22  0  0  0  0  0  0  0  0999 V2000
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 15 16  1  0  0  0  0
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M  END
>  <Mol_ID> (3,456)
5546

>  <Formula> (3,456)
C17H13NO2

>  <MolWeight> (3,456)
263.29062

>  <Cat> (3,456)
S0148

>  <Name> (3,456)
HAMNO

>  <Synonyms> (3,456)
NSC-111847

>  <Target> (3,456)
ATM/ATR

>  <Form> (3,456)
Free Base

>  <CAS> (3,456)
138736-73-9

>  <URL> (3,456)
https://www.selleckchem.com/products/nsc111847.html

$$$$

csChFnd80/01132616052D

 27 31  0  0  0  0  0  0  0  0999 V2000
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    5.5567    6.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3404    6.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3836    7.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9446    5.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495    7.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7754    7.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796    6.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8795    9.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  2  0  0  0  0
  9 13  1  0  0  0  0
  9 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,457)
5547

>  <Formula> (3,457)
C24H20N2O

>  <MolWeight> (3,457)
352.4284

>  <Cat> (3,457)
S0149

>  <Name> (3,457)
C-DIM5

>  <Synonyms> (3,457)
DIM-C-pPhOCH3

>  <Target> (3,457)
Apoptosis related,Nur77

>  <Form> (3,457)
Free Base

>  <CAS> (3,457)
33985-68-1

>  <URL> (3,457)
https://www.selleckchem.com/products/c-dim5.html

$$$$

csChFnd80/01132616052D

 21 22  0  0  0  0  0  0  0  0999 V2000
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    0.0000    7.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,458)
5562

>  <Formula> (3,458)
C12H9ClN2O5S

>  <MolWeight> (3,458)
328.72826

>  <Cat> (3,458)
S0267

>  <Name> (3,458)
TRi-1

>  <Synonyms> (3,458)
HUN20688, TXNRD1 inhibitor 1

>  <Target> (3,458)
Thioredoxin Reductase

>  <Form> (3,458)
Free Base

>  <CAS> (3,458)
246020-68-8

>  <URL> (3,458)
https://www.selleckchem.com/products/tri-1.html

$$$$

csChFnd80/01132616052D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.5061    3.9566    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0445    3.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0453    5.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450    3.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    9.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5338    5.9753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    5.9926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5237    4.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8890    3.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9017    5.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5229    2.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7833    4.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4030    6.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9210    2.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8450    5.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5571    1.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3969    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7950    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    7.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    5.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    8.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030    5.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    7.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 22  2  0  0  0  0
  5 28  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (3,459)
5564

>  <Formula> (3,459)
C22H16N2O5S

>  <MolWeight> (3,459)
420.43784

>  <Cat> (3,459)
S0283

>  <Name> (3,459)
COH-29

>  <Synonyms> (3,459)
RNR Inhibitor COH29

>  <Target> (3,459)
RNR

>  <Form> (3,459)
Free Base

>  <CAS> (3,459)
1190932-38-7

>  <URL> (3,459)
https://www.selleckchem.com/products/coh-29.html

$$$$

csChFnd80/01132616052D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  6  4  1  6  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,460)
5569

>  <Formula> (3,460)
C13H14N2O3

>  <MolWeight> (3,460)
246.26186

>  <Cat> (3,460)
S0323

>  <Name> (3,460)
Antineoplaston A10

>  <Synonyms> (3,460)
N/A

>  <Target> (3,460)
Ras

>  <Form> (3,460)
Free Base

>  <CAS> (3,460)
91531-30-5

>  <URL> (3,460)
https://www.selleckchem.com/products/antineoplaston-a10.html

$$$$

csChFnd80/01132616052D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.8000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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    7.3870    1.6734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0248    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2040    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3870    3.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 22  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 24  1  0  0  0  0
  7 18  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 13 16  2  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,461)
5572

>  <Formula> (3,461)
C16H15BrN2O5S

>  <MolWeight> (3,461)
427.2697

>  <Cat> (3,461)
S0344

>  <Name> (3,461)
Y06036

>  <Synonyms> (3,461)
N/A

>  <Target> (3,461)
Epigenetic Reader Domain

>  <Form> (3,461)
Free Base

>  <CAS> (3,461)
1832671-96-1

>  <URL> (3,461)
https://www.selleckchem.com/products/y06036.html

$$$$

csChFnd80/01132616052D

 22 25  0  0  0  0  0  0  0  0999 V2000
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    0.0000    1.2052    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0918    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7339    4.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959    1.2052    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6293    3.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7604    5.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665    3.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703    4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6188    2.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9719    6.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    5.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425    2.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0456    3.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268    4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6584    7.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959    2.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4150    3.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3912    6.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7489    8.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1248    8.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 20  2  0  0  0  0
 14 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (3,462)
5573

>  <Formula> (3,462)
C16H11N3O3

>  <MolWeight> (3,462)
293.27684

>  <Cat> (3,462)
S0354

>  <Name> (3,462)
Alsterpaullone

>  <Synonyms> (3,462)
Alp, 9-Nitropaullone, NSC 705701

>  <Target> (3,462)
Apoptosis related,Caspase,CDK,GSK-3

>  <Form> (3,462)
Free Base

>  <CAS> (3,462)
237430-03-4

>  <URL> (3,462)
https://www.selleckchem.com/products/alsterpaullone.html

$$$$

csChFnd80/01132616052D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.4535    6.4791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    0.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    7.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    4.9486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    2.8486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    0.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    2.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821    2.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    2.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    2.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    4.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821    4.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    2.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071    2.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    4.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    2.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    6.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    7.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861    8.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168    8.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168    7.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 28  1  0  0  0  0
  2 17  2  0  0  0  0
  3 22  2  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5 13  2  0  0  0  0
  5 18  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (3,463)
5581

>  <Formula> (3,463)
C22H19N3O2S

>  <MolWeight> (3,463)
389.47016

>  <Cat> (3,463)
S0431

>  <Name> (3,463)
ML281

>  <Synonyms> (3,463)
N/A

>  <Target> (3,463)
Serine/threonin kinase

>  <Form> (3,463)
Free Base

>  <CAS> (3,463)
1404437-62-2

>  <URL> (3,463)
https://www.selleckchem.com/products/ml281.html

$$$$

csChFnd80/01132616052D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.7525    3.2763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852    4.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7722    5.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    5.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306    5.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    5.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063    3.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164    6.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5883    7.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1735    1.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5404    1.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9614    0.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2741    1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8530    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4861    2.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6409    0.7292    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2919    7.9139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  2  0  0  0  0
  3 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 12 13  1  0  0  0  0
  1 12  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,464)
5597

>  <Formula> (3,464)
C16H12ClNO

>  <MolWeight> (3,464)
269.72558

>  <Cat> (3,464)
S0780

>  <Name> (3,464)
Oncrasin-1

>  <Synonyms> (3,464)
N/A

>  <Target> (3,464)
DNA/RNA Synthesis,PKC

>  <Form> (3,464)
Free Base

>  <CAS> (3,464)
75629-57-1

>  <URL> (3,464)
https://www.selleckchem.com/products/oncrasin-1.html

$$$$

csChFnd80/01132616052D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,465)
5612

>  <Formula> (3,465)
C19H15N3O5

>  <MolWeight> (3,465)
365.3395

>  <Cat> (3,465)
S0884

>  <Name> (3,465)
RA-9

>  <Synonyms> (3,465)
N/A

>  <Target> (3,465)
Apoptosis related,DUB

>  <Form> (3,465)
Free Base

>  <CAS> (3,465)
919091-63-7

>  <URL> (3,465)
https://www.selleckchem.com/products/ra-9.html

$$$$

csChFnd80/01132616052D

 34 37  0  0  0  0  0  0  0  0999 V2000
    3.4282    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.1898    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.6774    5.4124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2774    2.9876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9774    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 34  1  0  0  0  0
  3 34  1  0  0  0  0
  4 34  1  0  0  0  0
  7 20  2  0  0  0  0
  8 21  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (3,466)
5616

>  <Formula> (3,466)
C24H21F3N2O4S

>  <MolWeight> (3,466)
490.4947496

>  <Cat> (3,466)
S0978

>  <Name> (3,466)
TBOPP

>  <Synonyms> (3,466)
N/A

>  <Target> (3,466)
DOCK

>  <Form> (3,466)
Free Base

>  <CAS> (3,466)
1996629-79-8

>  <URL> (3,466)
https://www.selleckchem.com/products/tbopp.html

$$$$

csChFnd80/01132616052D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,467)
5618

>  <Formula> (3,467)
C20H25ClN4O2

>  <MolWeight> (3,467)
388.8911

>  <Cat> (3,467)
S0989

>  <Name> (3,467)
ML-180

>  <Synonyms> (3,467)
SR1848

>  <Target> (3,467)
Others

>  <Form> (3,467)
Free Base

>  <CAS> (3,467)
863588-32-3

>  <URL> (3,467)
https://www.selleckchem.com/products/ml-180.html

$$$$

csChFnd80/01132616052D

 44 48  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,468)
5623

>  <Formula> (3,468)
C29H30O13

>  <MolWeight> (3,468)
586.5407

>  <Cat> (3,468)
S1273

>  <Name> (3,468)
Amarogentin

>  <Synonyms> (3,468)
AG

>  <Target> (3,468)
Akt,AMPK,Apoptosis related,PI3K,Taste Receptor,TNF-alpha

>  <Form> (3,468)
Free Base

>  <CAS> (3,468)
21018-84-8

>  <URL> (3,468)
https://www.selleckchem.com/products/amarogentin.html

$$$$

csChFnd80/01132616052D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,469)
5629

>  <Formula> (3,469)
C18H16O3S

>  <MolWeight> (3,469)
312.38284

>  <Cat> (3,469)
S2937

>  <Name> (3,469)
SYP-5

>  <Synonyms> (3,469)
N/A

>  <Target> (3,469)
HIF

>  <Form> (3,469)
Free Base

>  <CAS> (3,469)
1384268-04-5

>  <URL> (3,469)
https://www.selleckchem.com/products/syp-5.html

$$$$

csChFnd80/01132616052D

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 28 32  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (3,470)
5630

>  <Formula> (3,470)
C30H36Br2N4O2

>  <MolWeight> (3,470)
644.44044

>  <Cat> (3,470)
S2942

>  <Name> (3,470)
EB-3D

>  <Synonyms> (3,470)
N/A

>  <Target> (3,470)
AMPK,Apoptosis related,Choline kinase

>  <Form> (3,470)
Free Base

>  <CAS> (3,470)
1839150-63-8

>  <URL> (3,470)
https://www.selleckchem.com/products/eb-3d.html

$$$$

csChFnd80/01132616052D

 29 32  0  0  0  0  0  0  0  0999 V2000
    9.3755    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0342    1.0812    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9530    2.7398    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3240   10.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    6.6862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    3.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    4.9821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845    7.4395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845    2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    6.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    2.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    3.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    0.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2942    1.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    2.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3593    0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    7.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    9.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3216    9.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6643    1.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1684   10.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4529    8.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933   11.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 25  1  0  0  0  0
  4 29  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (3,471)
5632

>  <Formula> (3,471)
C21H16F3N3O2

>  <MolWeight> (3,471)
399.3658496

>  <Cat> (3,471)
S2962

>  <Name> (3,471)
NP-G2-044

>  <Synonyms> (3,471)
N/A

>  <Target> (3,471)
Fascin

>  <Form> (3,471)
Free Base

>  <CAS> (3,471)
1807454-59-6

>  <URL> (3,471)
https://www.selleckchem.com/products/np-g2-044.html

$$$$

csChFnd80/01132616052D

 19 22  0  0  0  0  0  0  0  0999 V2000
    0.6932    1.2164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426    5.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1458    3.4943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8123    2.6920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993    2.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1863    2.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2608    1.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8931    1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6465    3.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863    2.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1379    4.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    0.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981    0.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6386    4.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931    1.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3679    5.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6738    1.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  2  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,472)
5635

>  <Formula> (3,472)
C15H10N2O2

>  <MolWeight> (3,472)
250.2521

>  <Cat> (3,472)
S2986

>  <Name> (3,472)
9-Methoxycanthin-6-one

>  <Synonyms> (3,472)
N/A

>  <Target> (3,472)
Others

>  <Form> (3,472)
Free Base

>  <CAS> (3,472)
74991-91-6

>  <URL> (3,472)
https://www.selleckchem.com/products/9-methoxycanthin-6-one.html

$$$$

csChFnd80/01132616052D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (3,473)
5655

>  <Formula> (3,473)
C5H6O4

>  <MolWeight> (3,473)
130.09874

>  <Cat> (3,473)
S3095

>  <Name> (3,473)
Itaconic acid

>  <Synonyms> (3,473)
N/A

>  <Target> (3,473)
Others

>  <Form> (3,473)
Free Base

>  <CAS> (3,473)
97-65-4

>  <URL> (3,473)
https://www.selleckchem.com/products/itaconic-acid.html

$$$$

csChFnd80/01132616052D

  7  7  0  0  0  0  0  0  0  0999 V2000
    4.9283    1.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642    2.1543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1642    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <Mol_ID> (3,474)
5672

>  <Formula> (3,474)
C4H3NO2

>  <MolWeight> (3,474)
97.07212

>  <Cat> (3,474)
S3141

>  <Name> (3,474)
Maleimide

>  <Synonyms> (3,474)
N/A

>  <Target> (3,474)
ADC Linker,Dyes

>  <Form> (3,474)
Free Base

>  <CAS> (3,474)
541-59-3

>  <URL> (3,474)
https://www.selleckchem.com/products/maleimide.html

$$$$

csChFnd80/01132616052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0178    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    2.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455    0.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <Mol_ID> (3,475)
5685

>  <Formula> (3,475)
C7H7NO3

>  <MolWeight> (3,475)
153.13538

>  <Cat> (3,475)
S3313

>  <Name> (3,475)
Nudifloric Acid

>  <Synonyms> (3,475)
1-Methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid

>  <Target> (3,475)
Others

>  <Form> (3,475)
Free Base

>  <CAS> (3,475)
3719-45-7

>  <URL> (3,475)
https://www.selleckchem.com/products/nudifloric-acid.html

$$$$

csChFnd80/01132616052D

 13 11  0  0  0  0  0  0  0  0999 V2000
    2.1057    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3181    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8933    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5306    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7430    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0264    0.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9665    1.1726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2640    2.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899    2.0972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    1.7725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2180    1.7725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6829    5.4548    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4548    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  6  0  0  0
  2 11  1  1  0  0  0
M  END
>  <Mol_ID> (3,476)
5705

>  <Formula> (3,476)
C6H13Cl2N3O

>  <MolWeight> (3,476)
214.09292

>  <Cat> (3,476)
S3337

>  <Name> (3,476)
L-Histidinol dihydrochloride

>  <Synonyms> (3,476)
N/A

>  <Target> (3,476)
Others

>  <Form> (3,476)
Dihydrochloride

>  <CAS> (3,476)
1596-64-1

>  <URL> (3,476)
https://www.selleckchem.com/products/l-histidinol-dihydrochloride.html

$$$$

csChFnd80/01132616052D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6340    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    4.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    2.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082    2.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    4.1964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    2.1051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0555    4.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0555    6.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    6.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5005    6.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5005    4.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7035    6.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2336    5.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6243    5.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9267    7.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7149    7.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8551    8.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0125    9.2223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
  7 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 23 24  3  0  0  0  0
 18 23  1  0  0  0  0
 15 18  1  0  0  0  0
  9 12  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,477)
5727

>  <Formula> (3,477)
C24H23N5O

>  <MolWeight> (3,477)
397.47232

>  <Cat> (3,477)
S5248

>  <Name> (3,477)
Apatinib

>  <Synonyms> (3,477)
Rivoceranib, YN968D1

>  <Target> (3,477)
Apoptosis related,Autophagy,c-Kit,c-RET,Src,VEGFR

>  <Form> (3,477)
Free Base

>  <CAS> (3,477)
811803-05-1

>  <URL> (3,477)
https://www.selleckchem.com/products/apatinib.html

$$$$

csChFnd80/01132616052D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4248    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125    2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.5123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
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 14 15  1  0  0  0  0
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 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 11 14  1  0  0  0  0
 10 11  1  0  0  0  0
  4 10  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,478)
5733

>  <Formula> (3,478)
C15H15NO4S

>  <MolWeight> (3,478)
305.3489

>  <Cat> (3,478)
S6901

>  <Name> (3,478)
MSAB

>  <Synonyms> (3,478)
N/A

>  <Target> (3,478)
Wnt/beta-catenin

>  <Form> (3,478)
Free Base

>  <CAS> (3,478)
173436-66-3

>  <URL> (3,478)
https://www.selleckchem.com/products/msab.html

$$$$

csChFnd80/01132616052D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
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  3  6  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 22  2  0  0  0  0
 17 19  2  0  0  0  0
  5 20  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,479)
5742

>  <Formula> (3,479)
C21H23NO3

>  <MolWeight> (3,479)
337.41222

>  <Cat> (3,479)
S6934

>  <Name> (3,479)
AMG-9810

>  <Synonyms> (3,479)
N/A

>  <Target> (3,479)
TLR,TRP Channel

>  <Form> (3,479)
Free Base

>  <CAS> (3,479)
545395-94-6

>  <URL> (3,479)
https://www.selleckchem.com/products/amg-9810.html

$$$$

csChFnd80/01132616052D

 77 82  0  0  0  0  0  0  0  0999 V2000
   14.6227    4.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7698    3.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6227    5.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4103    6.3253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9262    2.0593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2766    1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0891    2.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4032    7.7162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1941    5.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,480)
5743

>  <Formula> (3,480)
C54H69N11O10S2

>  <MolWeight> (3,480)
1096.32336

>  <Cat> (3,480)
S6948

>  <Name> (3,480)
Lanreotide

>  <Synonyms> (3,480)
Laromustine, Angiopeptin, BIM 23014, BIM 23014C, BM 23014, Dermopeptin, Ipstyl, ITM-014, ITM-014T, Somatulina, Somatuline, Lanreotidum

>  <Target> (3,480)
GHSR

>  <Form> (3,480)
Free Base

>  <CAS> (3,480)
108736-35-2

>  <URL> (3,480)
https://www.selleckchem.com/products/lanreotide.html

$$$$

csChFnd80/01132616052D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.1000    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3125    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  6  0  0  0
  1  9  1  0  0  0  0
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  2  8  1  6  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  6  0  0  0
  5  6  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
M  END
>  <Mol_ID> (3,481)
5746

>  <Formula> (3,481)
C15H24

>  <MolWeight> (3,481)
204.35106

>  <Cat> (3,481)
S6957

>  <Name> (3,481)
¦Â-Elemene

>  <Synonyms> (3,481)
(-)-¦Â-Elemene, Levo-¦Â-elemene

>  <Target> (3,481)
Apoptosis related,Autophagy

>  <Form> (3,481)
Free Base

>  <CAS> (3,481)
515-13-9

>  <URL> (3,481)
https://www.selleckchem.com/products/b-elemene.html

$$$$

csChFnd80/01132616052D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11  5  1  6  0  0  0
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M  END
>  <Mol_ID> (3,482)
5747

>  <Formula> (3,482)
C6H14O8S2

>  <MolWeight> (3,482)
278.30056

>  <Cat> (3,482)
S6958

>  <Name> (3,482)
Treosulfan

>  <Synonyms> (3,482)
NSC 39069, Treosulphan

>  <Target> (3,482)
DNA alkylator

>  <Form> (3,482)
Free Base

>  <CAS> (3,482)
299-75-2

>  <URL> (3,482)
https://www.selleckchem.com/products/treosulfan.html

$$$$

csChFnd80/01132616052D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0624    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4873    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9122    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3372    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
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 14 15  2  0  0  0  0
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 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 12 13  1  0  0  0  0
  4 12  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 19 20  1  0  0  0  0
  3 19  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 26 27  1  0  0  0  0
  3 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,483)
5749

>  <Formula> (3,483)
C26H28N6

>  <MolWeight> (3,483)
424.54072

>  <Cat> (3,483)
S6962

>  <Name> (3,483)
TPEN

>  <Synonyms> (3,483)
TPEDA

>  <Target> (3,483)
Apoptosis related,NOS

>  <Form> (3,483)
Free Base

>  <CAS> (3,483)
16858-02-9

>  <URL> (3,483)
https://www.selleckchem.com/products/tpen.html

$$$$

csChFnd80/01132616052D

 28 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,484)
5750

>  <Formula> (3,484)
C22H14FN5

>  <MolWeight> (3,484)
367.3784632

>  <Cat> (3,484)
S6963

>  <Name> (3,484)
APTO-253

>  <Synonyms> (3,484)
LOR-253, LT-253

>  <Target> (3,484)
Apoptosis related,KLF,Myc,p21

>  <Form> (3,484)
Free Base

>  <CAS> (3,484)
916151-99-0

>  <URL> (3,484)
https://www.selleckchem.com/products/apto-253.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,485)
5752

>  <Formula> (3,485)
C17H10F5NO4S

>  <MolWeight> (3,485)
419.322616

>  <Cat> (3,485)
S8351

>  <Name> (3,485)
PT2399

>  <Synonyms> (3,485)
N/A

>  <Target> (3,485)
HIF

>  <Form> (3,485)
Free Base

>  <CAS> (3,485)
1672662-14-4

>  <URL> (3,485)
https://www.selleckchem.com/products/pt2399.html

$$$$

csChFnd80/01132616052D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,486)
5754

>  <Formula> (3,486)
C23H25FN2O3

>  <MolWeight> (3,486)
396.4546032

>  <Cat> (3,486)
S8919

>  <Name> (3,486)
LY-3381916

>  <Synonyms> (3,486)
IDO1-IN-5

>  <Target> (3,486)
IDO/TDO

>  <Form> (3,486)
Free Base

>  <CAS> (3,486)
2166616-75-5

>  <URL> (3,486)
https://www.selleckchem.com/products/ly-3381916.html

$$$$

csChFnd80/01132616052D

 24 27  0  0  0  0  0  0  0  0999 V2000
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 14  3  1  1  0  0  0
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 11 10  1  6  0  0  0
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 12 14  1  0  0  0  0
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 16 20  2  0  0  0  0
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  6 24  1  1  0  0  0
M  END
>  <Mol_ID> (3,487)
5757

>  <Formula> (3,487)
C18H21FN2O2

>  <MolWeight> (3,487)
316.3699432

>  <Cat> (3,487)
S8957

>  <Name> (3,487)
Navoximod

>  <Synonyms> (3,487)
GDC-0919, NLG-919

>  <Target> (3,487)
IDO/TDO

>  <Form> (3,487)
Free Base

>  <CAS> (3,487)
1402837-78-8

>  <URL> (3,487)
https://www.selleckchem.com/products/navoximod.html

$$$$

csChFnd80/01132616052D

 36 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,488)
5759

>  <Formula> (3,488)
C20H23F6N7O3

>  <MolWeight> (3,488)
523.4321392

>  <Cat> (3,488)
S8993

>  <Name> (3,488)
Atamparib (RBN-2397)

>  <Synonyms> (3,488)
N/A

>  <Target> (3,488)
PARP

>  <Form> (3,488)
Free Base

>  <CAS> (3,488)
2381037-82-5

>  <URL> (3,488)
https://www.selleckchem.com/products/rbn-2397.html

$$$$

csChFnd80/01132616052D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,489)
5761

>  <Formula> (3,489)
C22H23ClN2O2

>  <MolWeight> (3,489)
382.88322

>  <Cat> (3,489)
S9636

>  <Name> (3,489)
DRB18

>  <Synonyms> (3,489)
N/A

>  <Target> (3,489)
GLUT

>  <Form> (3,489)
Free Base

>  <CAS> (3,489)
unknown

>  <URL> (3,489)
https://www.selleckchem.com/products/drb18.html

$$$$

csChFnd80/01132616052D

 22 23  0  0  0  0  0  0  0  0999 V2000
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681159-27-3

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Free Base

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920650-00-6

>  <URL> (3,491)
https://www.selleckchem.com/products/ncgc00378430.html

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STING

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Free Base

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129425-81-6

>  <URL> (3,492)
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csChFnd80/01132616052D

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313380-27-7

>  <URL> (3,493)
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105925-39-1

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 31 32  2  0  0  0  0
 32 23  1  0  0  0  0
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M  END
>  <Mol_ID> (3,495)
5773

>  <Formula> (3,495)
C29H36F3N3O8S

>  <MolWeight> (3,495)
643.6716496

>  <Cat> (3,495)
S9698

>  <Name> (3,495)
Ezatiostat

>  <Synonyms> (3,495)
TER199, TLK199, Telintra

>  <Target> (3,495)
Apoptosis related,ERK,JNK,Transferase

>  <Form> (3,495)
Free Base

>  <CAS> (3,495)
168682-53-9

>  <URL> (3,495)
https://www.selleckchem.com/products/ezatiostat.html

$$$$

csChFnd80/01132616052D

 25 28  0  0  0  0  0  0  0  0999 V2000
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  1  6  1  0  0  0  0
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 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
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 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 18 23  2  0  0  0  0
 20 24  1  0  0  0  0
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 17 18  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,496)
5777

>  <Formula> (3,496)
C17H18Cl2N6

>  <MolWeight> (3,496)
377.27102

>  <Cat> (3,496)
S9703

>  <Name> (3,496)
IACS-13909

>  <Synonyms> (3,496)
BBP-398

>  <Target> (3,496)
phosphatase

>  <Form> (3,496)
Free Base

>  <CAS> (3,496)
2160546-07-4

>  <URL> (3,496)
https://www.selleckchem.com/products/iacs-13909.html

$$$$

csChFnd80/01132616052D

 34 38  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8498    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
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 30 22  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
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 20 25  1  0  0  0  0
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 12 13  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,497)
5779

>  <Formula> (3,497)
C22H16F4N6O2

>  <MolWeight> (3,497)
472.3950528

>  <Cat> (3,497)
S9712

>  <Name> (3,497)
Fluzoparib (SHR-3162)

>  <Synonyms> (3,497)
HS10160

>  <Target> (3,497)
PARP

>  <Form> (3,497)
Free Base

>  <CAS> (3,497)
1358715-18-0

>  <URL> (3,497)
https://www.selleckchem.com/products/fluzoparib.html

$$$$

csChFnd80/01132616052D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,498)
5781

>  <Formula> (3,498)
C19H15Cl2NO3

>  <MolWeight> (3,498)
376.2333

>  <Cat> (3,498)
S9718

>  <Name> (3,498)
TK216

>  <Synonyms> (3,498)
ONCT 216, SPH-8216

>  <Target> (3,498)
DNA/RNA Synthesis

>  <Form> (3,498)
Free Base

>  <CAS> (3,498)
1903783-48-1

>  <URL> (3,498)
https://www.selleckchem.com/products/tk216.html

$$$$

csChFnd80/01132616052D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  9  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,499)
5782

>  <Formula> (3,499)
C15H18N2O

>  <MolWeight> (3,499)
242.31622

>  <Cat> (3,499)
S9719

>  <Name> (3,499)
CB-103

>  <Synonyms> (3,499)
N/A

>  <Target> (3,499)
Notch

>  <Form> (3,499)
Free Base

>  <CAS> (3,499)
218457-67-1

>  <URL> (3,499)
https://www.selleckchem.com/products/cb-103.html

$$$$

csChFnd80/01132616052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    3.7171    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    5.9824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    6.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7660    5.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8986    6.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7523    8.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4733    8.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3407    7.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8849    8.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,500)
5785

>  <Formula> (3,500)
C18H18N2S

>  <MolWeight> (3,500)
294.41392

>  <Cat> (3,500)
S9785

>  <Name> (3,500)
Fatostatin

>  <Synonyms> (3,500)
125B11

>  <Target> (3,500)
Apoptosis related,Fatty Acid Synthase,SREBP

>  <Form> (3,500)
Free Base

>  <CAS> (3,500)
125256-00-0

>  <URL> (3,500)
https://www.selleckchem.com/products/fatostatin.html

$$$$

csChFnd80/01132616052D

 27 31  0  0  0  0  0  0  0  0999 V2000
    3.7171    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.4870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.4870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3518    2.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4865    0.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  2  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (3,501)
5791

>  <Formula> (3,501)
C20H12O7

>  <MolWeight> (3,501)
364.30508

>  <Cat> (3,501)
S5978

>  <Name> (3,501)
Gallein

>  <Synonyms> (3,501)
Pyrogallol phthalein

>  <Target> (3,501)
Dyes,PI3K

>  <Form> (3,501)
Free Base

>  <CAS> (3,501)
2103-64-2

>  <URL> (3,501)
http://www.selleckchem.com/products/gallein.html

$$$$

csChFnd80/01132616052D

 38 42  0  0  0  0  0  0  0  0999 V2000
   13.5863    7.9422    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.3242    3.1578    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1710    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2435    1.7443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4195    9.4837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277   11.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444    1.3423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9122    1.3272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7882    2.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661    0.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207    1.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    0.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5480    3.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4624    7.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4271    8.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8136   10.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5170    4.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1886    4.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8218    5.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6976    6.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1016   10.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1156    7.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8359    9.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0816    6.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1910    5.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0684    4.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 33  1  0  0  0  0
  2 38  1  0  0  0  0
  3 23  1  0  0  0  0
  8  4  1  1  0  0  0
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  5 37  1  0  0  0  0
  6 37  2  0  0  0  0
  7  9  1  0  0  0  0
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 15 22  1  0  0  0  0
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 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 30  1  0  0  0  0
 21 29  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 33  2  0  0  0  0
 28 34  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 37  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 38  2  0  0  0  0
 36 38  1  0  0  0  0
M  END
>  <Mol_ID> (3,502)
5792

>  <Formula> (3,502)
C31H30Cl2FNO3

>  <MolWeight> (3,502)
554.4792032

>  <Cat> (3,502)
S9609

>  <Name> (3,502)
Amcenestrant (SAR439859)

>  <Synonyms> (3,502)
N/A

>  <Target> (3,502)
Estrogen/progestogen Receptor

>  <Form> (3,502)
Free Base

>  <CAS> (3,502)
2114339-57-8

>  <URL> (3,502)
http://www.selleckchem.com/products/sar439859.html

$$$$

csChFnd80/01132616052D

 39 44  0  0  0  0  0  0  0  0999 V2000
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    5.8404    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,503)
5793

>  <Formula> (3,503)
C29H26FN5O3S

>  <MolWeight> (3,503)
543.6118432

>  <Cat> (3,503)
S8920

>  <Name> (3,503)
(Rac)-JBJ-04-125-02

>  <Synonyms> (3,503)
JBJ-04-125-02 racemate

>  <Target> (3,503)
EGFR

>  <Form> (3,503)
Free Base

>  <CAS> (3,503)
2140807-05-0

>  <URL> (3,503)
http://www.selleckchem.com/products/jbj-04-125-02.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,504)
5798

>  <Formula> (3,504)
C30H32F2N4O3

>  <MolWeight> (3,504)
534.5968864

>  <Cat> (3,504)
S9667

>  <Name> (3,504)
Inobrodib (CCS-1477)

>  <Synonyms> (3,504)
CBP-IN-1, CBP/p300-IN-4

>  <Target> (3,504)
Androgen Receptor,Epigenetic Reader Domain,Myc

>  <Form> (3,504)
Free Base

>  <CAS> (3,504)
2222941-37-7

>  <URL> (3,504)
http://www.selleckchem.com/products/ccs-1477-cbp-in-1-.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,505)
5799

>  <Formula> (3,505)
C24H24N2O3S

>  <MolWeight> (3,505)
420.52396

>  <Cat> (3,505)
S9724

>  <Name> (3,505)
SZL P1-41

>  <Synonyms> (3,505)
N/A

>  <Target> (3,505)
Apoptosis related,E3 Ligase

>  <Form> (3,505)
Free Base

>  <CAS> (3,505)
222716-34-9

>  <URL> (3,505)
http://www.selleckchem.com/products/szl-p1-41.html

$$$$

csChFnd80/01132616052D

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 40 37  1  0  0  0  0
M  END
>  <Mol_ID> (3,506)
5801

>  <Formula> (3,506)
C29H29N7O3S

>  <MolWeight> (3,506)
555.65066

>  <Cat> (3,506)
S8948

>  <Name> (3,506)
SRX3207

>  <Synonyms> (3,506)
N/A

>  <Target> (3,506)
Epigenetic Reader Domain,PI3K,Syk

>  <Form> (3,506)
Free Base

>  <CAS> (3,506)
2254693-15-5

>  <URL> (3,506)
http://www.selleckchem.com/products/srx3207.html

$$$$

csChFnd80/01132616052D

 40 44  0  0  0  0  0  0  0  0999 V2000
    7.2578    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    8.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   10.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   12.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   13.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   12.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    9.0830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5198   12.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280   13.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404   12.5757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529   13.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529   14.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404   15.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280   14.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  2  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,507)
5808

>  <Formula> (3,507)
C29H29ClN6O4

>  <MolWeight> (3,507)
561.03136

>  <Cat> (3,507)
S9786

>  <Name> (3,507)
BDTX-189

>  <Synonyms> (3,507)
N/A

>  <Target> (3,507)
EGFR,HER2,RIP kinase

>  <Form> (3,507)
Free Base

>  <CAS> (3,507)
2414572-47-5

>  <URL> (3,507)
http://www.selleckchem.com/products/bdtx-189.html

$$$$

csChFnd80/01132616052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,508)
5819

>  <Formula> (3,508)
C6H7N3O

>  <MolWeight> (3,508)
137.13928

>  <Cat> (3,508)
S9783

>  <Name> (3,508)
6-Aminonicotinamide

>  <Synonyms> (3,508)
6AN

>  <Target> (3,508)
Dehydrogenase

>  <Form> (3,508)
Free Base

>  <CAS> (3,508)
329-89-5

>  <URL> (3,508)
http://www.selleckchem.com/products/6-aminonicotinamide.html

$$$$

csChFnd80/01132616052D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.7496    1.3322    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    8.9891    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.5667    2.4588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836    0.5113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283    8.9144    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.3200    4.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7496    3.5854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4248    3.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    4.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1422    3.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1064    5.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558    2.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587    7.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  3  8  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  2  0  0  0  0
 21 25  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,509)
5820

>  <Formula> (3,509)
C19H13NaO5S

>  <MolWeight> (3,509)
376.35829

>  <Cat> (3,509)
S4418

>  <Name> (3,509)
Phenol Red sodium salt

>  <Synonyms> (3,509)
Phenolsulfonephthalein sodium salt

>  <Target> (3,509)
Dyes,Estrogen/progestogen Receptor

>  <Form> (3,509)
Sodium salt

>  <CAS> (3,509)
34487-61-1

>  <URL> (3,509)
http://www.selleckchem.com/products/phenol-red-sodium-salt.html

$$$$

csChFnd80/01132616052D

 28 31  0  0  0  0  0  0  0  0999 V2000
    8.4445    7.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8649    8.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502    5.6919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5502    4.2920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3378    3.5920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1253    4.2920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8749    6.1185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3378    6.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8749    3.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513    3.5825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1253    5.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5502    7.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8401    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  1  1  6  0  0  0
  2 19  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  1  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  1  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 16 22  2  0  0  0  0
 17 21  1  0  0  0  0
 19 24  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
  6 25  1  1  0  0  0
  7 26  1  6  0  0  0
  5 27  1  6  0  0  0
 18 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,510)
5823

>  <Formula> (3,510)
C22H30O3

>  <MolWeight> (3,510)
342.4718

>  <Cat> (3,510)
S5738

>  <Name> (3,510)
Megestrol

>  <Synonyms> (3,510)
Megace

>  <Target> (3,510)
Estrogen/progestogen Receptor

>  <Form> (3,510)
Free Base

>  <CAS> (3,510)
3562-63-8

>  <URL> (3,510)
http://www.selleckchem.com/products/megestrol.html

$$$$

csChFnd80/01132616052D

 43 48  0  0  0  0  0  0  0  0999 V2000
   13.4827    6.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8519    7.0957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5519    5.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6152    4.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3363    5.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9115    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    5.4123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1240    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    6.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    7.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    8.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2116    9.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6115    9.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    7.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    6.1123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6991    4.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    5.4123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4868    6.8123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    6.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    5.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    3.3124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8495    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    7.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 22 30  1  0  0  0  0
 30 32  1  0  0  0  0
 18 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 16 36  1  0  0  0  0
 36 37  1  0  0  0  0
  8 37  1  0  0  0  0
 12 37  1  0  0  0  0
 37 38  1  1  0  0  0
 23 39  2  0  0  0  0
 34 40  2  0  0  0  0
  6 41  2  0  0  0  0
 42 43  3  0  0  0  0
  7 42  1  0  0  0  0
  5 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,511)
5835

>  <Formula> (3,511)
C34H43N3O3

>  <MolWeight> (3,511)
541.72352

>  <Cat> (3,511)
S9723

>  <Name> (3,511)
CDDO-Im

>  <Synonyms> (3,511)
CDDO-Imidazolide, RTA-403, TP-235

>  <Target> (3,511)
Nrf2,PPAR

>  <Form> (3,511)
Free Base

>  <CAS> (3,511)
443104-02-7

>  <URL> (3,511)
http://www.selleckchem.com/products/cddo-im.html

$$$$

csChFnd80/01132616052D

 10  8  0  0  0  0  0  0  0  0999 V2000
    6.3090    2.4517    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.4250    2.4250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6374    3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,512)
5856

>  <Formula> (3,512)
C8H20ClN

>  <MolWeight> (3,512)
165.7041

>  <Cat> (3,512)
S4489

>  <Name> (3,512)
Tetraethylammonium chloride

>  <Synonyms> (3,512)
TEA chloride

>  <Target> (3,512)
Potassium Channel

>  <Form> (3,512)
Free Base

>  <CAS> (3,512)
56-34-8

>  <URL> (3,512)
http://www.selleckchem.com/products/tetraethylammonium-chloride.html

$$$$

csChFnd80/01132616052D

 19 22  0  0  0  0  0  0  0  0999 V2000
    6.8894    4.1699    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2815    4.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8533    3.0408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8146    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8172    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3897    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616    0.2628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0575    2.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367    1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367    1.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224    3.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887    5.2761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806    5.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    4.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    3.2084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  2  0  0  0  0
  4  6  2  0  0  0  0
 11 12  1  0  0  0  0
 10 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 14 18  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (3,513)
5865

>  <Formula> (3,513)
C13H8N4OS

>  <MolWeight> (3,513)
268.29382

>  <Cat> (3,513)
S9668

>  <Name> (3,513)
PKR-IN-C16

>  <Synonyms> (3,513)
imoxin, C16, Imidazolo-oxindole PKR inhibitor C16

>  <Target> (3,513)
Apoptosis related,eIF,Interleukins,PKR

>  <Form> (3,513)
Free Base

>  <CAS> (3,513)
608512-97-6

>  <URL> (3,513)
http://www.selleckchem.com/products/pkr-in-c16.html

$$$$

csChFnd80/01132616052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,514)
5867

>  <Formula> (3,514)
C14H12O3

>  <MolWeight> (3,514)
228.24328

>  <Cat> (3,514)
S3168

>  <Name> (3,514)
cis-Resveratrol

>  <Synonyms> (3,514)
cis-RESV, cRes, (Z)-Resveratrol

>  <Target> (3,514)
Apoptosis related,COX,DNA/RNA Synthesis,I¦ÊB/IKK,Lipoxygenase,Nrf2,Sirtuin

>  <Form> (3,514)
Free Base

>  <CAS> (3,514)
61434-67-1

>  <URL> (3,514)
http://www.selleckchem.com/products/cis-resveratrol.html

$$$$

csChFnd80/01132616052D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.0538    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (3,515)
5879

>  <Formula> (3,515)
C19H14F2N2O3

>  <MolWeight> (3,515)
356.3228664

>  <Cat> (3,515)
S9721

>  <Name> (3,515)
Farudodstat

>  <Synonyms> (3,515)
LAS 186323,ASLAN003

>  <Target> (3,515)
AP-1,Apoptosis related,Dehydrogenase

>  <Form> (3,515)
Free Base

>  <CAS> (3,515)
1035688-66-4

>  <URL> (3,515)
http://www.selleckchem.com/products/aslan003.html

$$$$

csChFnd80/01132616052D

 31 33  0  0  0  0  0  0  0  0999 V2000
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5651    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 25  2  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (3,516)
5895

>  <Formula> (3,516)
C25H24N2O4

>  <MolWeight> (3,516)
416.46906

>  <Cat> (3,516)
S9807

>  <Name> (3,516)
EN4

>  <Synonyms> (3,516)
N/A

>  <Target> (3,516)
Myc

>  <Form> (3,516)
Free Base

>  <CAS> (3,516)
1197824-15-9

>  <URL> (3,516)
http://www.selleckchem.com/products/en4.html

$$$$

csChFnd80/01132616052D

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.8778    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6480    5.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059    1.7583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4356    2.0355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8605    3.4355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0730    4.1355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1742    3.3869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1742    6.2840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108    3.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2232    4.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7398    4.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4356    3.4355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8048    2.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664    2.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3048    5.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348    3.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6480    4.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349    5.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4978    4.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9227    4.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2854    3.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7103    3.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9227    5.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4978    5.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7103    6.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4428    4.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4428    5.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 17  2  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
 12  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  6 22  2  0  0  0  0
  7 21  2  0  0  0  0
  7 27  1  0  0  0  0
  8 24  2  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (3,517)
5909

>  <Formula> (3,517)
C20H19ClN6O

>  <MolWeight> (3,517)
394.85746

>  <Cat> (3,517)
S8988

>  <Name> (3,517)
Rhosin hydrochloride

>  <Synonyms> (3,517)
G04 hydrochloride, Rhosin HCl

>  <Target> (3,517)
Apoptosis related,Rho

>  <Form> (3,517)
Hydrochloride

>  <CAS> (3,517)
1281870-42-5

>  <URL> (3,517)
http://www.selleckchem.com/products/rhosin-hydrochloride.html

$$$$

csChFnd80/01132616052D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.0623    4.2001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2155    6.5835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9788    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8460    6.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9155    5.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 12 17  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (3,518)
5912

>  <Formula> (3,518)
C17H22N2OS

>  <MolWeight> (3,518)
302.43438

>  <Cat> (3,518)
S5080

>  <Name> (3,518)
Neticonazole

>  <Synonyms> (3,518)
SS717

>  <Target> (3,518)
Fungal

>  <Form> (3,518)
Free Base

>  <CAS> (3,518)
130726-68-0

>  <URL> (3,518)
http://www.selleckchem.com/products/neticonazole.html

$$$$

csChFnd80/01132616052D

 42 45  0  0  1  0  0  0  0  0999 V2000
    1.7351   11.0870    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0855    2.5733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    7.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5649    6.0413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4248    1.3484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5804    6.9077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4378    4.9468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1263    3.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    2.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034    3.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919    4.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8027    5.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1649    6.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0553    1.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499    2.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    7.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052    5.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0450    0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2155    6.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531    2.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    7.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460    8.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538    8.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387    9.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    9.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7246    5.7661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8460    4.3914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640    5.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7528    1.7296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7218    6.2464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4441    1.2528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    0.0255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190    2.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722    6.6901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2117    8.3947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883    8.7336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2276   10.4382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8362    7.7371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1708    6.2714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3 19  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6 19  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  1  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 19  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 30  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
>  <Mol_ID> (3,519)
5927

>  <Formula> (3,519)
C20H16ClN3O2

>  <MolWeight> (3,519)
365.81294

>  <Cat> (3,519)
S7853

>  <Name> (3,519)
Pelabresib (CPI-0610)

>  <Synonyms> (3,519)
N/A

>  <Target> (3,519)
Epigenetic Reader Domain,NSD

>  <Form> (3,519)
Free Base

>  <CAS> (3,519)
1380087-89-7

>  <URL> (3,519)
http://www.selleckchem.com/products/cpi-0610.html

$$$$

csChFnd80/01132616052D

 40 41  0  0  0  0  0  0  0  0999 V2000
    9.6995   11.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4133   12.5627    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0133   12.5627    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  6  2  0  0  0  0
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 26 32  1  0  0  0  0
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 28 31  1  0  0  0  0
 28 34  2  0  0  0  0
 31 36  2  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  2  0  0  0  0
M  END
>  <Mol_ID> (3,520)
5928

>  <Formula> (3,520)
C28H38Cl3N5O3S

>  <MolWeight> (3,520)
631.05702

>  <Cat> (3,520)
S4967

>  <Name> (3,520)
Ceritinib dihydrochloride

>  <Synonyms> (3,520)
Zykadia, LDK378 dihydrochloride

>  <Target> (3,520)
ALK,IGF-1R,Serine/threonin kinase

>  <Form> (3,520)
Dihydrochloride

>  <CAS> (3,520)
1380575-43-8

>  <URL> (3,520)
http://www.selleckchem.com/products/ceritinib-dihydrochloride.html

$$$$

csChFnd80/01132616052D

 31 33  0  0  0  0  0  0  0  0999 V2000
   13.6674    4.6874    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    8.8874    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9587    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.0922    6.0874    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    4.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    5.1584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770    6.3708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    1.8874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    1.8874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    6.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5694    5.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6674    8.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8798    8.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
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 23  5  1  6  0  0  0
  6  8  1  0  0  0  0
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  7 14  1  0  0  0  0
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  8 18  2  0  0  0  0
  9 21  2  0  0  0  0
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 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (3,521)
5930

>  <Formula> (3,521)
C21H23Cl3FN5O

>  <MolWeight> (3,521)
486.7976232

>  <Cat> (3,521)
S5190

>  <Name> (3,521)
Crizotinib hydrochloride

>  <Synonyms> (3,521)
Xalkori, PF-02341066 hydrochloride

>  <Target> (3,521)
ALK,Autophagy,c-Met,ROS1

>  <Form> (3,521)
Hydrochloride

>  <CAS> (3,521)
1415560-69-8

>  <URL> (3,521)
http://www.selleckchem.com/products/crizotinib-hydrochloride.html

$$$$

csChFnd80/01132616052D

 36 41  0  0  0  0  0  0  0  0999 V2000
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    2.4250    9.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0623    7.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,522)
5933

>  <Formula> (3,522)
C31H30N4O

>  <MolWeight> (3,522)
474.5961

>  <Cat> (3,522)
S3472

>  <Name> (3,522)
Metarrestin (ML246)

>  <Synonyms> (3,522)
N/A

>  <Target> (3,522)
DNA/RNA Synthesis

>  <Form> (3,522)
Free Base

>  <CAS> (3,522)
1443414-10-5

>  <URL> (3,522)
http://www.selleckchem.com/products/metarrestin.html

$$$$

csChFnd80/01132616052D

 13 13  0  0  0  0  0  0  0  0999 V2000
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 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,523)
5944

>  <Formula> (3,523)
C9H8O4

>  <MolWeight> (3,523)
180.15742

>  <Cat> (3,523)
S2995

>  <Name> (3,523)
4-Hydroxyphenylpyruvic acid

>  <Synonyms> (3,523)
4-HPPA

>  <Target> (3,523)
COX

>  <Form> (3,523)
Free Base

>  <CAS> (3,523)
156-39-8

>  <URL> (3,523)
http://www.selleckchem.com/products/4-hydroxyphenylpyruvic-acid.html

$$$$

csChFnd80/01132616052D

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  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (3,524)
5950

>  <Formula> (3,524)
C23H25IN2O3

>  <MolWeight> (3,524)
504.36067

>  <Cat> (3,524)
S8033

>  <Name> (3,524)
6-Iodopravadoline (AM630)

>  <Synonyms> (3,524)
N/A

>  <Target> (3,524)
Cannabinoid Receptor

>  <Form> (3,524)
Free Base

>  <CAS> (3,524)
164178-33-0

>  <URL> (3,524)
http://www.selleckchem.com/products/6-iodopravadoline.html

$$$$

csChFnd80/01132616052D

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    7.2578    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
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  7 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,525)
5954

>  <Formula> (3,525)
C14H12ClN3O4S2

>  <MolWeight> (3,525)
385.84578

>  <Cat> (3,525)
S9742

>  <Name> (3,525)
Indisulam

>  <Synonyms> (3,525)
E7070

>  <Target> (3,525)
Carbonic Anhydrase,CDK

>  <Form> (3,525)
Free Base

>  <CAS> (3,525)
165668-41-7

>  <URL> (3,525)
http://www.selleckchem.com/products/indisulam.html

$$$$

csChFnd80/01132616052D

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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  2  0  0  0  0
 14 18  2  0  0  0  0
 15 17  2  0  0  0  0
 16 20  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Mol_ID> (3,526)
5956

>  <Formula> (3,526)
C21H21NO4S

>  <MolWeight> (3,526)
383.46074

>  <Cat> (3,526)
S3573

>  <Name> (3,526)
Trotabresib

>  <Synonyms> (3,526)
BMS-986378,CC-90010

>  <Target> (3,526)
Epigenetic Reader Domain

>  <Form> (3,526)
Free Base

>  <CAS> (3,526)
1706738-98-8

>  <URL> (3,526)
http://www.selleckchem.com/products/cc-90010.html

$$$$

csChFnd80/01132616052D

 28 28  0  0  0  0  0  0  0  0999 V2000
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   11.4205    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4205    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
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  3 14  1  0  0  0  0
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  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
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 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 18 21  1  0  0  0  0
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M  END
>  <Mol_ID> (3,527)
5958

>  <Formula> (3,527)
C17H21N3O6S2

>  <MolWeight> (3,527)
427.49514

>  <Cat> (3,527)
S4643

>  <Name> (3,527)
KB-R7943 mesylate

>  <Synonyms> (3,527)
N/A

>  <Target> (3,527)
Autophagy,JNK,NCX

>  <Form> (3,527)
Mesylate

>  <CAS> (3,527)
182004-65-5

>  <URL> (3,527)
http://www.selleckchem.com/products/kb-r7943-mesylate.html

$$$$

csChFnd80/01132616052D

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 16 18  2  0  0  0  0
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 25 26  1  0  0  0  0
 26 17  1  0  0  0  0
 22 27  1  1  0  0  0
 21 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,528)
5962

>  <Formula> (3,528)
C20H21N7O

>  <MolWeight> (3,528)
375.42704

>  <Cat> (3,528)
S9864

>  <Name> (3,528)
Elimusertib (BAY-1895344)

>  <Synonyms> (3,528)
N/A

>  <Target> (3,528)
ATM/ATR

>  <Form> (3,528)
Free Base

>  <CAS> (3,528)
1876467-74-1

>  <URL> (3,528)
http://www.selleckchem.com/products/elimusertib-bay-1895344-.html

$$$$

csChFnd80/01132616052D

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  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
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  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
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 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,529)
5971

>  <Formula> (3,529)
C14H10O2S

>  <MolWeight> (3,529)
242.293

>  <Cat> (3,529)
S0503

>  <Name> (3,529)
Estrogen receptor modulator 1

>  <Synonyms> (3,529)
N/A

>  <Target> (3,529)
Estrogen/progestogen Receptor

>  <Form> (3,529)
Free Base

>  <CAS> (3,529)
63676-22-2

>  <URL> (3,529)
http://www.selleckchem.com/products/estrogen-receptor-modulator-1.html

$$$$

csChFnd80/01132616052D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.2125    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (3,530)
5973

>  <Formula> (3,530)
C4H11N5

>  <MolWeight> (3,530)
129.16364

>  <Cat> (3,530)
S5958

>  <Name> (3,530)
Metformin

>  <Synonyms> (3,530)
1,1-Dimethylbiguanide

>  <Target> (3,530)
AMPK,Apoptosis related,JNK,Mitophagy,p38 MAPK

>  <Form> (3,530)
Free Base

>  <CAS> (3,530)
657-24-9

>  <URL> (3,530)
http://www.selleckchem.com/products/metformin.html

$$$$

csChFnd80/01132616052D

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    9.6998    2.7972    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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  9 12  1  0  0  0  0
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 11 13  2  0  0  0  0
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 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 20  2  0  0  0  0
 15 23  1  0  0  0  0
 16 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (3,531)
5977

>  <Formula> (3,531)
C13H9ClN2O6S

>  <MolWeight> (3,531)
356.73836

>  <Cat> (3,531)
S2968

>  <Name> (3,531)
CTPI-2

>  <Synonyms> (3,531)
N/A

>  <Target> (3,531)
Mitochondrial Metabolism

>  <Form> (3,531)
Free Base

>  <CAS> (3,531)
68003-38-3

>  <URL> (3,531)
http://www.selleckchem.com/products/ctpi-2.html

$$$$

csChFnd80/01132616052D

 29 31  0  0  0  0  0  0  0  0999 V2000
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    0.0000   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 26  1  0  0  0  0
  3 20  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 21  1  0  0  0  0
 22 26  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,532)
5978

>  <Formula> (3,532)
C26H29NO2

>  <MolWeight> (3,532)
387.51396

>  <Cat> (3,532)
S8956

>  <Name> (3,532)
(Z)-4-Hydroxytamoxifen

>  <Synonyms> (3,532)
(Z)-4-OHT, trans-4-Hydroxytamoxifen, 4-Monohydroxytamoxifen

>  <Target> (3,532)
Estrogen/progestogen Receptor

>  <Form> (3,532)
Free Base

>  <CAS> (3,532)
68047-06-3

>  <URL> (3,532)
http://www.selleckchem.com/products/z-4-hydroxytamoxifen.html

$$$$

csChFnd80/01132616052D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.0668    3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9668    2.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    1.2984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    4.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2496    5.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
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 12 17  1  0  0  0  0
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 15 16  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
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 19 22  1  0  0  0  0
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 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <Mol_ID> (3,533)
5981

>  <Formula> (3,533)
C20H23N3O

>  <MolWeight> (3,533)
321.41612

>  <Cat> (3,533)
S0522

>  <Name> (3,533)
CM10

>  <Synonyms> (3,533)
N/A

>  <Target> (3,533)
Dehydrogenase

>  <Form> (3,533)
Free Base

>  <CAS> (3,533)
692269-09-3

>  <URL> (3,533)
http://www.selleckchem.com/products/cm10.html

$$$$

csChFnd80/01132616052D

 21 22  0  0  0  0  0  0  0  0999 V2000
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    6.0621    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  2  0  0  0  0
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  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,534)
6000

>  <Formula> (3,534)
C13H9ClFN3O3

>  <MolWeight> (3,534)
309.6802632

>  <Cat> (3,534)
S9806

>  <Name> (3,534)
DTHIB

>  <Synonyms> (3,534)
N/A

>  <Target> (3,534)
HSP (HSP90)

>  <Form> (3,534)
Free Base

>  <CAS> (3,534)
897326-30-6

>  <URL> (3,534)
http://www.selleckchem.com/products/dthib.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,535)
6019

>  <Formula> (3,535)
C27H35N6O8P

>  <MolWeight> (3,535)
602.575961

>  <Cat> (3,535)
S8932

>  <Name> (3,535)
Remdesivir (GS-5734)

>  <Synonyms> (3,535)
N/A

>  <Target> (3,535)
Antiviral,COVID-19,DNA/RNA Synthesis

>  <Form> (3,535)
Free Base

>  <CAS> (3,535)
1809249-37-3

>  <URL> (3,535)
http://www.selleckchem.com/products/remdesivir.html

$$$$

csChFnd80/01132616052D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  8  9  1  0  0  0  0
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 14 16  1  0  0  0  0
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M  END
>  <Mol_ID> (3,536)
6026

>  <Formula> (3,536)
C20H22ClN3O3

>  <MolWeight> (3,536)
387.85998

>  <Cat> (3,536)
S9607

>  <Name> (3,536)
A939572

>  <Synonyms> (3,536)
N/A

>  <Target> (3,536)
SCD

>  <Form> (3,536)
Free Base

>  <CAS> (3,536)
1032229-33-6

>  <URL> (3,536)
http://www.selleckchem.com/products/a939572.html

$$$$

csChFnd80/01132616052D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,537)
6033

>  <Formula> (3,537)
C21H17N3O2

>  <MolWeight> (3,537)
343.37858

>  <Cat> (3,537)
S9776

>  <Name> (3,537)
AG-636

>  <Synonyms> (3,537)
N/A

>  <Target> (3,537)
Dehydrogenase

>  <Form> (3,537)
Free Base

>  <CAS> (3,537)
1623416-31-8

>  <URL> (3,537)
http://www.selleckchem.com/products/ag-636.html

$$$$

csChFnd80/01132616052D

 36 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,538)
6034

>  <Formula> (3,538)
C24H25N7O5

>  <MolWeight> (3,538)
491.4992

>  <Cat> (3,538)
S9779

>  <Name> (3,538)
Emavusertib (CA-4948)

>  <Synonyms> (3,538)
N/A

>  <Target> (3,538)
FLT3,IRAK

>  <Form> (3,538)
Free Base

>  <CAS> (3,538)
1801344-14-8

>  <URL> (3,538)
http://www.selleckchem.com/products/ca-4948.html

$$$$

csChFnd80/01132616052D

 40 45  0  0  0  0  0  0  0  0999 V2000
    7.4067    5.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3382    1.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728    5.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    7.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6134    8.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5722    5.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021    4.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    3.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7819    3.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1281    3.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    4.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8412    5.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9235    6.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8734    7.1120    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1812    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    1.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    1.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9994    1.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1032    5.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010   10.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4295    3.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6134    9.6409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145    6.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1539    8.2872    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1384    0.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9878    4.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7377    1.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961    7.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1571    8.2266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5534    2.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0158    9.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6315    7.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6214    6.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9667    8.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 31  5  2  0  0  0  0
 23 11  1  0  0  0  0
  8 11  2  0  0  0  0
 26  4  1  0  0  0  0
 12 29  1  0  0  0  0
 36 24  2  0  0  0  0
 19  8  1  0  0  0  0
 28 20  1  0  0  0  0
 15 21  1  0  0  0  0
 27 33  1  0  0  0  0
  7  8  1  0  0  0  0
 25 22  1  0  0  0  0
 32 10  1  0  0  0  0
  3  7  1  0  0  0  0
  2 14  1  0  0  0  0
  1  6  2  0  0  0  0
 25  5  1  0  0  0  0
  9 14  1  0  0  0  0
 20 30  1  0  0  0  0
 35  4  2  0  0  0  0
 34 27  1  0  0  0  0
 10 24  1  0  0  0  0
 21 32  2  0  0  0  0
 15  3  2  0  0  0  0
 26 23  2  0  0  0  0
 33 31  1  0  0  0  0
  3 26  1  0  0  0  0
 14 30  2  0  0  0  0
 13 23  1  0  0  0  0
 10 20  2  0  0  0  0
 12  6  1  0  0  0  0
  7  9  2  0  0  0  0
 32  9  1  0  0  0  0
  2 17  1  0  0  0  0
  5  4  1  0  0  0  0
 19 18  1  0  0  0  0
 21  1  1  0  0  0  0
 27 16  1  0  0  0  0
  6 24  1  0  0  0  0
 16  1  1  0  0  0  0
 31 15  1  0  0  0  0
 27 37  1  0  0  0  0
 16 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
M  END
>  <Mol_ID> (3,539)
6040

>  <Formula> (3,539)
C30H26O10

>  <MolWeight> (3,539)
546.52144

>  <Cat> (3,539)
E0010

>  <Name> (3,539)
Hypocrellin A

>  <Synonyms> (3,539)
N/A

>  <Target> (3,539)
Antiviral,Bacterial,PKC

>  <Form> (3,539)
Free Base

>  <CAS> (3,539)
77029-83-5

>  <URL> (3,539)
http://www.selleckchem.com/products/hypocrellin-a.html

$$$$

csChFnd80/01132616052D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.4186    5.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2720    3.9869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1282    3.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1282    1.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107    0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033    1.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370    2.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4165    2.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7131    3.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4891    4.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7905    5.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066    1.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264    3.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5597    3.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623    6.9769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5419    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916    4.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0595    4.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
 13 14  2  0  0  0  0
 12 14  1  0  0  0  0
 13  3  1  0  0  0  0
 12  4  1  0  0  0  0
  2 15  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
  6 17  1  0  0  0  0
 13 18  1  0  0  0  0
  2 19  1  1  0  0  0
M  END
>  <Mol_ID> (3,540)
6041

>  <Formula> (3,540)
C15H16O3

>  <MolWeight> (3,540)
244.28574

>  <Cat> (3,540)
E0011

>  <Name> (3,540)
Linderalactone

>  <Synonyms> (3,540)
N/A

>  <Target> (3,540)
Bcl-2,JAK,STAT

>  <Form> (3,540)
Free Base

>  <CAS> (3,540)
728-61-0

>  <URL> (3,540)
http://www.selleckchem.com/products/linderalactone.html

$$$$

csChFnd80/01132616052D

 60 68  0  0  0  0  0  0  0  0999 V2000
    5.0631   13.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331   11.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4013    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1434   10.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9765    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4013    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9765    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5516    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    6.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5516    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8013    3.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6013    3.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9765    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0013    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5516    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1268    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4629   12.6721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.8461   12.4557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.4453   10.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1866   13.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577   14.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8998    9.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2141   11.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7981    9.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7610   10.3894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1595   14.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982   13.0306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0349   11.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1889    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   13.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1889    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9765    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7640    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7640    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5516    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8013    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7640    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5013    4.3876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9013    4.3876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.9013    6.8125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6013    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5516    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3392    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3392    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6013    8.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21  1  1  1  0  0  0
 28  1  1  6  0  0  0
  2 28  1  0  0  0  0
  2 42  1  0  0  0  0
 32  3  1  1  0  0  0
 43  3  1  1  0  0  0
 39  4  1  1  0  0  0
  5 43  1  0  0  0  0
  5 47  1  0  0  0  0
 45  6  1  6  0  0  0
 50  6  1  6  0  0  0
 46  7  1  1  0  0  0
 51  7  1  1  0  0  0
 48  8  1  1  0  0  0
  9 50  1  0  0  0  0
  9 55  1  0  0  0  0
 10 51  1  0  0  0  0
 10 58  1  0  0  0  0
 52 11  1  1  0  0  0
 53 12  1  1  0  0  0
 54 13  1  6  0  0  0
 56 14  1  6  0  0  0
 57 15  1  1  0  0  0
 59 16  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 17 29  1  1  0  0  0
 18 20  1  0  0  0  0
 18 23  1  1  0  0  0
 19 21  1  0  0  0  0
 19 25  1  1  0  0  0
 20 22  1  0  0  0  0
 20 30  1  6  0  0  0
 21 23  1  0  0  0  0
 22 26  1  1  0  0  0
 22 27  1  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 33  1  6  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 36  1  1  0  0  0
 28 35  1  0  0  0  0
 30 34  1  0  0  0  0
 31 34  2  0  0  0  0
 31 37  1  0  0  0  0
 32 38  1  0  0  0  0
 35 40  1  0  0  0  0
 37 39  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 48  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  1  0  0  0
 50 52  1  0  0  0  0
 51 54  1  0  0  0  0
 52 53  1  0  0  0  0
 53 56  1  0  0  0  0
 54 57  1  0  0  0  0
 55 56  1  0  0  0  0
 55 60  1  1  0  0  0
 57 59  1  0  0  0  0
 58 59  1  0  0  0  0
M  END
>  <Mol_ID> (3,541)
6046

>  <Formula> (3,541)
C44H70O16

>  <MolWeight> (3,541)
855.017

>  <Cat> (3,541)
E0022

>  <Name> (3,541)
Ophiopogonin D

>  <Synonyms> (3,541)
OJV-VI, Deacetylophiopogonin C

>  <Target> (3,541)
AMPK,Immunology & Inflammation related,NF-¦ÊB

>  <Form> (3,541)
Free Base

>  <CAS> (3,541)
945619-74-9

>  <URL> (3,541)
http://www.selleckchem.com/products/ophiopogonin-d.html

$$$$

csChFnd80/01132616052D

 29 29  0  0  0  0  0  0  0  0999 V2000
    3.2598   17.9594    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8598   17.9594    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.2195    7.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5822    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    0.7001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    4.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3698    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3698    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7947    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4319    6.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  2  0  0  0  0
  6 17  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,542)
6053

>  <Formula> (3,542)
C22H28Cl2N4O

>  <MolWeight> (3,542)
435.38992

>  <Cat> (3,542)
E0035

>  <Name> (3,542)
CP-31398 Dihydrochloride

>  <Synonyms> (3,542)
N/A

>  <Target> (3,542)
p53

>  <Form> (3,542)
Dihydrochloride

>  <CAS> (3,542)
1217195-61-3

>  <URL> (3,542)
http://www.selleckchem.com/products/cp-31398-dihydrochloride.html

$$$$

csChFnd80/01132616052D

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  2 16  1  0  0  0  0
  7  3  1  1  0  0  0
  4 28  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  1  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  6  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  1  0  0  0
 13 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 34  3  0  0  0  0
 23 30  1  0  0  0  0
 24 31  2  0  0  0  0
 25 28  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 33  1  0  0  0  0
  8 35  1  1  0  0  0
  6 36  1  6  0  0  0
M  END
>  <Mol_ID> (3,543)
6069

>  <Formula> (3,543)
C30H32F2O2

>  <MolWeight> (3,543)
462.5706864

>  <Cat> (3,543)
S0472

>  <Name> (3,543)
EC330

>  <Synonyms> (3,543)
N/A

>  <Target> (3,543)
Interleukins

>  <Form> (3,543)
Free Base

>  <CAS> (3,543)
2016795-77-8

>  <URL> (3,543)
http://www.selleckchem.com/products/ec330.html

$$$$

csChFnd80/01132616052D

 19 21  0  0  0  0  0  0  0  0999 V2000
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   10.1669    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  3  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  CFW  10 B_NG_STER 3
M  END
>  <Mol_ID> (3,544)
6072

>  <Formula> (3,544)
C15H10O4

>  <MolWeight> (3,544)
254.2375

>  <Cat> (3,544)
S0817

>  <Name> (3,544)
SKI-V

>  <Synonyms> (3,544)
N/A

>  <Target> (3,544)
Apoptosis related,PI3K,S1P Receptor,SPHK

>  <Form> (3,544)
Free Base

>  <CAS> (3,544)
24418-86-8

>  <URL> (3,544)
http://www.selleckchem.com/products/ski-v.html

$$$$

csChFnd80/01132616052D

 23 24  0  0  0  0  0  0  0  0999 V2000
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  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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  9 15  1  0  0  0  0
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 10 16  1  0  0  0  0
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 14 18  1  0  0  0  0
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 19 21  1  0  0  0  0
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 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (3,545)
6078

>  <Formula> (3,545)
C16H16F3NO2S

>  <MolWeight> (3,545)
343.3639496

>  <Cat> (3,545)
S0982

>  <Name> (3,545)
m-3M3FBS

>  <Synonyms> (3,545)
N/A

>  <Target> (3,545)
Phospholipase (e.g. PLA)

>  <Form> (3,545)
Free Base

>  <CAS> (3,545)
200933-14-8

>  <URL> (3,545)
http://www.selleckchem.com/products/m-3m3fbs.html

$$$$

csChFnd80/01132616052D

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  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3 21  1  0  0  0  0
  3 23  1  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
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 14 15  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
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M  END
>  <Mol_ID> (3,546)
6095

>  <Formula> (3,546)
C18H15NO4

>  <MolWeight> (3,546)
309.316

>  <Cat> (3,546)
S4453

>  <Name> (3,546)
NPD8733

>  <Synonyms> (3,546)
N/A

>  <Target> (3,546)
p97

>  <Form> (3,546)
Free Base

>  <CAS> (3,546)
696655-62-6

>  <URL> (3,546)
http://www.selleckchem.com/products/npd8733.html

$$$$

csChFnd80/01132616052D

 27 31  0  0  0  0  0  0  0  0999 V2000
   13.5530    4.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5530    3.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3407    2.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1282    3.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3407    5.6957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8846    3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 13  2  0  0  0  0
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  3 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,547)
6103

>  <Formula> (3,547)
C19H20N6OS

>  <MolWeight> (3,547)
380.4667

>  <Cat> (3,547)
S6060

>  <Name> (3,547)
HPK1-IN-2

>  <Synonyms> (3,547)
N/A

>  <Target> (3,547)
FLT3,Serine/threonin kinase,Src

>  <Form> (3,547)
Free Base

>  <CAS> (3,547)
2056122-11-1

>  <URL> (3,547)
http://www.selleckchem.com/products/hpk1-in-2.html

$$$$

csChFnd80/01132616052D

 28 31  0  0  0  0  0  0  0  0999 V2000
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 11 16  2  0  0  0  0
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 15 19  2  0  0  0  0
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 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
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 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,548)
6106

>  <Formula> (3,548)
C21H19ClN2O4

>  <MolWeight> (3,548)
398.83956

>  <Cat> (3,548)
S6193

>  <Name> (3,548)
YUM70

>  <Synonyms> (3,548)
N/A

>  <Target> (3,548)
HSP (HSP90)

>  <Form> (3,548)
Free Base

>  <CAS> (3,548)
423145-35-1

>  <URL> (3,548)
http://www.selleckchem.com/products/yum70.html

$$$$

csChFnd80/01132616052D

 58 65  0  0  0  0  0  0  0  0999 V2000
   13.3365    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5489    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 43  9  1  1  0  0  0
M  END
>  <Mol_ID> (3,549)
6131

>  <Formula> (3,549)
C41H43ClFN9O6

>  <MolWeight> (3,549)
812.2882232

>  <Cat> (3,549)
S6965

>  <Name> (3,549)
Bavdegalutamide (ARV-110)

>  <Synonyms> (3,549)
N/A

>  <Target> (3,549)
Androgen Receptor

>  <Form> (3,549)
Free Base

>  <CAS> (3,549)
2222112-77-6

>  <URL> (3,549)
http://www.selleckchem.com/products/arv-110.html

$$$$

csChFnd80/01132616052D

 58 65  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,550)
6132

>  <Formula> (3,550)
C41H41N9O8

>  <MolWeight> (3,550)
787.81974

>  <Cat> (3,550)
S6966

>  <Name> (3,550)
MT-802

>  <Synonyms> (3,550)
N/A

>  <Target> (3,550)
BTK

>  <Form> (3,550)
Free Base

>  <CAS> (3,550)
2231744-29-7

>  <URL> (3,550)
http://www.selleckchem.com/products/mt-802.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (3,551)
6138

>  <Formula> (3,551)
C26H26ClN3O4

>  <MolWeight> (3,551)
479.95534

>  <Cat> (3,551)
S7647

>  <Name> (3,551)
Lucitanib (E3810) hydrochloride

>  <Synonyms> (3,551)
AL3810

>  <Target> (3,551)
FGFR,VEGFR

>  <Form> (3,551)
Hydrochloride

>  <CAS> (3,551)
1058137-23-7

>  <URL> (3,551)
http://www.selleckchem.com/products/lucitanib.html

$$$$

csChFnd80/01132616052D

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6147

>  <Formula> (3,552)
C28H25N3O6S2

>  <MolWeight> (3,552)
563.6446

>  <Cat> (3,552)
S9835

>  <Name> (3,552)
OSMI-1

>  <Synonyms> (3,552)
N/A

>  <Target> (3,552)
Transferase

>  <Form> (3,552)
Free Base

>  <CAS> (3,552)
1681056-61-0

>  <URL> (3,552)
http://www.selleckchem.com/products/osmi-1.html

$$$$

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2519823-34-6

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Free Base

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304456-62-0

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http://www.selleckchem.com/products/btynb.html

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2229974-83-6

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M  END
>  <Mol_ID> (3,556)
6160

>  <Formula> (3,556)
C11H10N4O

>  <MolWeight> (3,556)
214.2233

>  <Cat> (3,556)
S9882

>  <Name> (3,556)
PFI-90

>  <Synonyms> (3,556)
N/A

>  <Target> (3,556)
Histone Demethylase

>  <Form> (3,556)
Free Base

>  <CAS> (3,556)
53995-62-3

>  <URL> (3,556)
http://www.selleckchem.com/products/pfi-90.html

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csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,557)
6161

>  <Formula> (3,557)
C24H21N5O2S

>  <MolWeight> (3,557)
443.52084

>  <Cat> (3,557)
S9885

>  <Name> (3,557)
MYLS22

>  <Synonyms> (3,557)
N/A

>  <Target> (3,557)
Others

>  <Form> (3,557)
Free Base

>  <CAS> (3,557)
306959-01-3

>  <URL> (3,557)
http://www.selleckchem.com/products/myls22.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (3,558)
6164

>  <Formula> (3,558)
C23H22ClF3N6O2S

>  <MolWeight> (3,558)
538.9729896

>  <Cat> (3,558)
S9900

>  <Name> (3,558)
JNJ-63576253 (TRC-253)

>  <Synonyms> (3,558)
N/A

>  <Target> (3,558)
Androgen Receptor

>  <Form> (3,558)
Free Base

>  <CAS> (3,558)
2110428-64-1

>  <URL> (3,558)
http://www.selleckchem.com/products/jnj-63576253-trc-253.html

$$$$

csChFnd80/01132616052D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,559)
6168

>  <Formula> (3,559)
C11H18N4O3

>  <MolWeight> (3,559)
254.28562

>  <Cat> (3,559)
S9919

>  <Name> (3,559)
Pimonidazole

>  <Synonyms> (3,559)
Ro 03-8799

>  <Target> (3,559)
Others

>  <Form> (3,559)
Free Base

>  <CAS> (3,559)
70132-50-2

>  <URL> (3,559)
http://www.selleckchem.com/products/pimonidazole.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (3,560)
6250

>  <Formula> (3,560)
C21H28O2

>  <MolWeight> (3,560)
312.44582

>  <Cat> (3,560)
S6812

>  <Name> (3,560)
Z-Guggulsterone

>  <Synonyms> (3,560)
(Z)-Guggulsterone

>  <Target> (3,560)
Apoptosis related,Immunology & Inflammation related

>  <Form> (3,560)
Free Base

>  <CAS> (3,560)
39025-23-5

>  <URL> (3,560)
http://www.selleckchem.com/products/z-guggulsterone.html

$$$$

csChFnd80/01132616052D

 32 35  0  0  0  0  0  0  0  0999 V2000
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2451481-08-4

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2089647-47-0

>  <URL> (3,563)
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Survivin

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195822-23-2

>  <URL> (3,564)
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1587705-63-2

>  <URL> (3,565)
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218137-86-1

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free base

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2377576-35-5

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6342

>  <Formula> (3,575)
C22H13F6NO3

>  <MolWeight> (3,575)
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N/A

>  <Target> (3,575)
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free base

>  <CAS> (3,575)
2407860-35-7

>  <URL> (3,575)
http://www.selleckchem.com/products/erso.html

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csChFnd80/01132616052D

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>  <Mol_ID> (3,576)
6343

>  <Formula> (3,576)
C17H16Cl2N4O2

>  <MolWeight> (3,576)
379.24054

>  <Cat> (3,576)
S9945

>  <Name> (3,576)
G140

>  <Target> (3,576)
cGAS

>  <Form> (3,576)
free base

>  <CAS> (3,576)
2369751-07-3

>  <URL> (3,576)
http://www.selleckchem.com/products/g140.html

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csChFnd80/01132616052D

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>  <Mol_ID> (3,577)
6345

>  <Formula> (3,577)
C21H22N2O3

>  <MolWeight> (3,577)
350.41098

>  <Cat> (3,577)
S9963

>  <Name> (3,577)
paquinimod

>  <Synonyms> (3,577)
ABR 25757

>  <Target> (3,577)
COVID-19,SARS-CoV

>  <Form> (3,577)
free base

>  <CAS> (3,577)
248282-01-1

>  <URL> (3,577)
http://www.selleckchem.com/products/paquinimod.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,578)
6346

>  <Formula> (3,578)
C18H17N3O5S2

>  <MolWeight> (3,578)
419.47468

>  <Cat> (3,578)
S9965

>  <Name> (3,578)
M435-1279

>  <Target> (3,578)
Wnt/beta-catenin

>  <Form> (3,578)
free base

>  <CAS> (3,578)
1359431-16-5

>  <URL> (3,578)
http://www.selleckchem.com/products/m435-1279.html

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csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,579)
6347

>  <Formula> (3,579)
C29H29F3N8O

>  <MolWeight> (3,579)
562.5887696

>  <Cat> (3,579)
S9973

>  <Name> (3,579)
Flumatinib (HH-GV-678)

>  <Synonyms> (3,579)
HH-GV678

>  <Target> (3,579)
Bcr-Abl,c-Kit,PDGFR

>  <Form> (3,579)
free base

>  <CAS> (3,579)
895519-90-1

>  <URL> (3,579)
http://www.selleckchem.com/products/flumatinib-hh-gv-678.html

$$$$

csChFnd80/01132616052D

 31 32  0  0  0  0  0  0  0  0999 V2000
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A   31
(E)
M  END
>  <Mol_ID> (3,580)
6348

>  <Formula> (3,580)
C22H21ClN2O5R

>  <MolWeight> (3,580)
428.86554

>  <Cat> (3,580)
E0051

>  <Name> (3,580)
SJ-172550

>  <Synonyms> (3,580)
N/A

>  <Target> (3,580)
MDM2/MDMX

>  <Form> (3,580)
free base

>  <CAS> (3,580)
431979-47-4

>  <URL> (3,580)
http://www.selleckchem.com/products/sj-172550.html

$$$$

csChFnd80/01132616052D

 25 27  0  0  0  0  0  0  0  0999 V2000
   10.9107    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,581)
6349

>  <Formula> (3,581)
C22H16N2O

>  <MolWeight> (3,581)
324.37524

>  <Cat> (3,581)
E0068

>  <Name> (3,581)
NiCur

>  <Synonyms> (3,581)
N/A

>  <Target> (3,581)
Histone Acetyltransferase,p53

>  <Form> (3,581)
free base

>  <CAS> (3,581)
63476-70-0

>  <URL> (3,581)
http://www.selleckchem.com/products/nicur.html

$$$$

csChFnd80/01132616052D

 29 31  0  0  0  0  0  0  0  0999 V2000
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 27 28  2  0  0  0  0
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  4 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,582)
6352

>  <Formula> (3,582)
C19H12N2O8

>  <MolWeight> (3,582)
396.30718

>  <Cat> (3,582)
E0079

>  <Name> (3,582)
Compound W

>  <Synonyms> (3,582)
3,5-Bis(4-nitrophenoxy)benzoic acid

>  <Target> (3,582)
Secretase

>  <Form> (3,582)
free base

>  <CAS> (3,582)
173550-33-9

>  <URL> (3,582)
http://www.selleckchem.com/products/compound-w.html

$$$$

csChFnd80/01132616052D

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 14 17  1  0  0  0  0
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A   20
(E)
M  END
>  <Mol_ID> (3,583)
6354

>  <Formula> (3,583)
C16H15F2NR

>  <MolWeight> (3,583)
259.2938064

>  <Cat> (3,583)
E0081

>  <Name> (3,583)
FIDAS-3

>  <Synonyms> (3,583)
N/A

>  <Target> (3,583)
Transferase

>  <Form> (3,583)
free base

>  <CAS> (3,583)
1266684-01-8

>  <URL> (3,583)
http://www.selleckchem.com/products/fidas-3.html

$$$$

csChFnd80/01132616052D

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 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,584)
6356

>  <Formula> (3,584)
C18H26FN3O6

>  <MolWeight> (3,584)
399.4139432

>  <Cat> (3,584)
E0097

>  <Name> (3,584)
Mericitabine

>  <Synonyms> (3,584)
RG 7128, R-7128, PSI 6130 diisobutyrate

>  <Target> (3,584)
HCV Protease

>  <Form> (3,584)
free base

>  <CAS> (3,584)
940908-79-2

>  <URL> (3,584)
http://www.selleckchem.com/products/mericitabine.html

$$$$

csChFnd80/01132616052D

 24 22  0  0  0  0  0  0  0  0999 V2000
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 13 15  1  0  0  0  0
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 15 19  1  0  0  0  0
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 17 21  1  0  0  0  0
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 19 23  1  0  0  0  0
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M  END
>  <Mol_ID> (3,585)
6365

>  <Formula> (3,585)
C12H24O12

>  <MolWeight> (3,585)
360.31176

>  <Cat> (3,585)
E0190

>  <Name> (3,585)
Invert sugar

>  <Synonyms> (3,585)
N/A

>  <Target> (3,585)
Others

>  <Form> (3,585)
free base

>  <CAS> (3,585)
8013-17-0

>  <URL> (3,585)
http://www.selleckchem.com/products/invert-sugar.html

$$$$

csChFnd80/01132616052D

 25 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,586)
6369

>  <Formula> (3,586)
C20H19NO4

>  <MolWeight> (3,586)
337.36916

>  <Cat> (3,586)
E0211

>  <Name> (3,586)
Dihydroberberine

>  <Synonyms> (3,586)
N/A

>  <Target> (3,586)
Immunology & Inflammation related,NF-¦ÊB

>  <Form> (3,586)
free base

>  <CAS> (3,586)
483-15-8

>  <URL> (3,586)
http://www.selleckchem.com/products/dihydroberberine.html

$$$$

csChFnd80/01132616052D

 25 26  0  0  0  0  0  0  0  0999 V2000
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A   25
E
M  END
>  <Mol_ID> (3,587)
6370

>  <Formula> (3,587)
C20H28O4R

>  <MolWeight> (3,587)
332.43392

>  <Cat> (3,587)
E0233

>  <Name> (3,587)
14-Deoxy-11,12-didehydroandrographolide

>  <Synonyms> (3,587)
deAND

>  <Target> (3,587)
Immunology & Inflammation related

>  <Form> (3,587)
free base

>  <CAS> (3,587)
42895-58-9

>  <URL> (3,587)
http://www.selleckchem.com/products/14-deoxy-11-12-didehydroandrographolide.html

$$$$

csChFnd80/01132616052D

 11 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,588)
6371

>  <Formula> (3,588)
C6H12O5

>  <MolWeight> (3,588)
164.15648

>  <Cat> (3,588)
E0245

>  <Name> (3,588)
Rhamnose

>  <Synonyms> (3,588)
L-Rhamnose

>  <Target> (3,588)
Others

>  <Form> (3,588)
free base

>  <CAS> (3,588)
3615-41-6

>  <URL> (3,588)
http://www.selleckchem.com/products/rhamnose.html

$$$$

csChFnd80/01132616052D

 27 30  0  0  0  0  0  0  0  0999 V2000
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 13  8  2  0  0  0  0
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  5 16  1  0  0  0  0
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 21 24  1  0  0  0  0
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 13 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,589)
6372

>  <Formula> (3,589)
C21H20O6

>  <MolWeight> (3,589)
368.3799

>  <Cat> (3,589)
E0246

>  <Name> (3,589)
¦Â-Anhydroicaritin

>  <Target> (3,589)
Others

>  <Form> (3,589)
free base

>  <CAS> (3,589)
38226-86-7

>  <URL> (3,589)
http://www.selleckchem.com/products/beta-anhydroicaritin.html

$$$$

csChFnd80/01132616052D

 51 54  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,590)
6373

>  <Formula> (3,590)
C34H46O17

>  <MolWeight> (3,590)
726.71884

>  <Cat> (3,590)
E0247

>  <Name> (3,590)
Militarine

>  <Target> (3,590)
Others

>  <Form> (3,590)
free base

>  <CAS> (3,590)
58139-23-4

>  <URL> (3,590)
http://www.selleckchem.com/products/militarine.html

$$$$

csChFnd80/01132616052D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,591)
6374

>  <Formula> (3,591)
C15H12N2O2

>  <MolWeight> (3,591)
252.26798

>  <Cat> (3,591)
E0334

>  <Name> (3,591)
BAMB-4

>  <Synonyms> (3,591)
N/A

>  <Target> (3,591)
Calcium Channel

>  <Form> (3,591)
free base

>  <CAS> (3,591)
891025-25-5

>  <URL> (3,591)
http://www.selleckchem.com/products/bamb-4.html

$$$$

csChFnd80/01132616052D

 15 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,592)
6378

>  <Formula> (3,592)
C8H9NO5S

>  <MolWeight> (3,592)
231.22576

>  <Cat> (3,592)
S0057

>  <Name> (3,592)
N-Succinimidyl-S-acetylthioacetate (SATA)

>  <Synonyms> (3,592)
N/A

>  <Target> (3,592)
Others

>  <Form> (3,592)
free base

>  <CAS> (3,592)
76931-93-6

>  <URL> (3,592)
http://www.selleckchem.com/products/n-succinimidyl-s-acetylthioacetate-sata.html

$$$$

csChFnd80/01132616052D

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M  END
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6382

>  <Formula> (3,593)
C16H12F3NOS

>  <MolWeight> (3,593)
323.3327896

>  <Cat> (3,593)
S0090

>  <Name> (3,593)
NS6180

>  <Synonyms> (3,593)
N/A

>  <Target> (3,593)
Potassium Channel

>  <Form> (3,593)
free base

>  <CAS> (3,593)
353262-04-1

>  <URL> (3,593)
http://www.selleckchem.com/products/ns6180.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,594)
6385

>  <Formula> (3,594)
C13H10Cl3N3O2

>  <MolWeight> (3,594)
346.5964

>  <Cat> (3,594)
S0150

>  <Name> (3,594)
ML239

>  <Target> (3,594)
Others

>  <Form> (3,594)
free base

>  <CAS> (3,594)
1378872-36-6

>  <URL> (3,594)
http://www.selleckchem.com/products/ml239.html

$$$$

csChFnd80/01132616052D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.9959    1.5700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,595)
6392

>  <Formula> (3,595)
C12H11NOS2

>  <MolWeight> (3,595)
249.35184

>  <Cat> (3,595)
S0307

>  <Name> (3,595)
BTR-1

>  <Synonyms> (3,595)
N/A

>  <Target> (3,595)
Apoptosis related

>  <Form> (3,595)
free base

>  <CAS> (3,595)
18331-34-5

>  <URL> (3,595)
http://www.selleckchem.com/products/btr-1.html

$$$$

csChFnd80/01132616052D

 14 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,596)
6393

>  <Formula> (3,596)
C11H8N2S

>  <MolWeight> (3,596)
200.25962

>  <Cat> (3,596)
S0311

>  <Name> (3,596)
SKA-31

>  <Synonyms> (3,596)
Naphtho[1,2-d]thiazol-2-ylamine

>  <Target> (3,596)
Potassium Channel

>  <Form> (3,596)
free base

>  <CAS> (3,596)
40172-65-4

>  <URL> (3,596)
http://www.selleckchem.com/products/ska-31.html

$$$$

csChFnd80/01132616052D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,597)
6405

>  <Formula> (3,597)
C24H28N6O2

>  <MolWeight> (3,597)
432.51812

>  <Cat> (3,597)
S0510

>  <Name> (3,597)
Myoseverin

>  <Target> (3,597)
Microtubule Associated

>  <Form> (3,597)
free base

>  <CAS> (3,597)
267402-71-1

>  <URL> (3,597)
http://www.selleckchem.com/products/myoseverin.html

$$$$

csChFnd80/01132616052D

 18 19  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,598)
6415

>  <Formula> (3,598)
C13H14N2O3

>  <MolWeight> (3,598)
246.26186

>  <Cat> (3,598)
S0730

>  <Name> (3,598)
(Rac)-Antineoplaston A10

>  <Synonyms> (3,598)
N/A

>  <Target> (3,598)
Ras

>  <Form> (3,598)
free base

>  <CAS> (3,598)
77658-84-5

>  <URL> (3,598)
http://www.selleckchem.com/products/-rac--antineoplaston-a10.html

$$$$

csChFnd80/01132616052D

 26 28  0  0  0  0  0  0  0  0999 V2000
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S0739

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PD184161

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free base

>  <CAS> (3,599)
212631-67-9

>  <URL> (3,599)
http://www.selleckchem.com/products/pd184161.html

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6420

>  <Formula> (3,600)
C16H11ClF3N3O2S

>  <MolWeight> (3,600)
401.7906496

>  <Cat> (3,600)
S0762

>  <Name> (3,600)
SC 236

>  <Synonyms> (3,600)
N/A

>  <Target> (3,600)
COX

>  <Form> (3,600)
free base

>  <CAS> (3,600)
170569-86-5

>  <URL> (3,600)
http://www.selleckchem.com/products/sc-236.html

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csChFnd80/01132616052D

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>  <Mol_ID> (3,601)
6421

>  <Formula> (3,601)
C16H14N2O2

>  <MolWeight> (3,601)
266.29456

>  <Cat> (3,601)
S0763

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Tyrphostin AG1433

>  <Synonyms> (3,601)
SU1433, AG1433

>  <Target> (3,601)
PDGFR,VEGFR

>  <Form> (3,601)
free base

>  <CAS> (3,601)
168835-90-3

>  <URL> (3,601)
http://www.selleckchem.com/products/tyrphostin-ag1433.html

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csChFnd80/01132616052D

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6422

>  <Formula> (3,602)
C18H25NO3S

>  <MolWeight> (3,602)
335.461

>  <Cat> (3,602)
S0767

>  <Name> (3,602)
NL-1

>  <Synonyms> (3,602)
N/A

>  <Target> (3,602)
Mitochondrial Metabolism

>  <Form> (3,602)
free base

>  <CAS> (3,602)
188532-26-5

>  <URL> (3,602)
http://www.selleckchem.com/products/nl-1.html

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6423

>  <Formula> (3,603)
C11H8N2S

>  <MolWeight> (3,603)
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>  <Cat> (3,603)
S0770

>  <Name> (3,603)
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>  <Synonyms> (3,603)
N/A

>  <Target> (3,603)
Fungal,ROS

>  <Form> (3,603)
free base

>  <CAS> (3,603)
135531-86-1

>  <URL> (3,603)
http://www.selleckchem.com/products/camalexin.html

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 29 30  2  0  0  0  0
 29 34  1  0  0  0  0
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M  END
>  <Mol_ID> (3,604)
6429

>  <Formula> (3,604)
C24H28N8O2

>  <MolWeight> (3,604)
460.53152

>  <Cat> (3,604)
S0871

>  <Name> (3,604)
Gusacitinib (ASN-002)

>  <Synonyms> (3,604)
N/A

>  <Target> (3,604)
JAK,Syk

>  <Form> (3,604)
free base

>  <CAS> (3,604)
1425381-60-7

>  <URL> (3,604)
http://www.selleckchem.com/products/gusacitinib.html

$$$$

csChFnd80/01132616052D

 23 24  0  0  0  0  0  0  0  0999 V2000
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 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (3,605)
6431

>  <Formula> (3,605)
C17H20N4O2

>  <MolWeight> (3,605)
312.3663

>  <Cat> (3,605)
S0888

>  <Name> (3,605)
Rsva 405

>  <Synonyms> (3,605)
N/A

>  <Target> (3,605)
AMPK

>  <Form> (3,605)
free base

>  <CAS> (3,605)
140405-36-3

>  <URL> (3,605)
http://www.selleckchem.com/products/rsva-405.html

$$$$

csChFnd80/01132616052D

 25 29  0  0  0  0  0  0  0  0999 V2000
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 10  2  1  0  0  0  0
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M  END
>  <Mol_ID> (3,606)
6435

>  <Formula> (3,606)
C22H16N2O

>  <MolWeight> (3,606)
324.37524

>  <Cat> (3,606)
S0901

>  <Name> (3,606)
SP141

>  <Synonyms> (3,606)
N/A

>  <Target> (3,606)
MDM2/MDMX

>  <Form> (3,606)
free base

>  <CAS> (3,606)
1253491-42-7

>  <URL> (3,606)
http://www.selleckchem.com/products/sp141.html

$$$$

csChFnd80/01132616052D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (3,607)
6436

>  <Formula> (3,607)
C21H22O9

>  <MolWeight> (3,607)
418.39398

>  <Cat> (3,607)
S0936

>  <Name> (3,607)
Aloin B

>  <Synonyms> (3,607)
Isobarbaloin

>  <Target> (3,607)
Antiviral

>  <Form> (3,607)
free base

>  <CAS> (3,607)
28371-16-6

>  <URL> (3,607)
http://www.selleckchem.com/products/aloin-b.html

$$$$

csChFnd80/01132616052D

 30 32  0  0  0  0  0  0  0  0999 V2000
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6437

>  <Formula> (3,608)
C21H13ClF3N3O2

>  <MolWeight> (3,608)
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>  <Cat> (3,608)
S0986

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SC-1

>  <Synonyms> (3,608)
1-(4-Chloro-3-(trifluoromethyl)phenyl)-3-(4-(4-cyanophenoxy)phenyl)urea, STAT3-IN-7

>  <Target> (3,608)
STAT

>  <Form> (3,608)
free base

>  <CAS> (3,608)
1313019-65-6

>  <URL> (3,608)
http://www.selleckchem.com/products/sc-1.html

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C27H34F3N7O3

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561.5991696

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S1239

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TAK-960

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PLK

>  <Form> (3,609)
free base

>  <CAS> (3,609)
1137868-52-0

>  <URL> (3,609)
http://www.selleckchem.com/products/tak-960.html

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csChFnd80/01132616052D

 22 23  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (3,610)
C15H8Cl2FN3O

>  <MolWeight> (3,610)
336.1479232

>  <Cat> (3,610)
S1349

>  <Name> (3,610)
SC99

>  <Synonyms> (3,610)
N/A

>  <Target> (3,610)
JAK,STAT

>  <Form> (3,610)
free base

>  <CAS> (3,610)
882290-02-0

>  <URL> (3,610)
http://www.selleckchem.com/products/sc99.html

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6449

>  <Formula> (3,611)
C16H16ClNO3

>  <MolWeight> (3,611)
305.75614

>  <Cat> (3,611)
S2089

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>  <Synonyms> (3,611)
SKF 82526

>  <Target> (3,611)
Dopamine Receptor

>  <Form> (3,611)
free base

>  <CAS> (3,611)
67227-56-9

>  <URL> (3,611)
http://www.selleckchem.com/products/fenoldopam-corlopam.html

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csChFnd80/01132616052D

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>  <Cat> (3,612)
S2174

>  <Name> (3,612)
Hydroxyflutamide (Hydroxyniphtholide)

>  <Synonyms> (3,612)
Hydroxy-flutamide, SCH-16423

>  <Target> (3,612)
Adrenergic Receptor

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free base

>  <CAS> (3,612)
52806-53-8

>  <URL> (3,612)
http://www.selleckchem.com/products/hydroxyflutamide-sch-16423-hydroxyniphtholide.html

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 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
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 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (3,613)
6451

>  <Formula> (3,613)
C22H18F3N3O4S

>  <MolWeight> (3,613)
477.4562296

>  <Cat> (3,613)
S2880

>  <Name> (3,613)
GW843682X

>  <Target> (3,613)
PLK

>  <Form> (3,613)
free base

>  <CAS> (3,613)
660868-91-7

>  <URL> (3,613)
http://www.selleckchem.com/products/gw-843682x.html

$$$$

csChFnd80/01132616052D

 29 29  0  0  0  0  0  0  0  0999 V2000
   32.8241    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   32.8241    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4874    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6116    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8502    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,614)
6452

>  <Formula> (3,614)
C23H34Cl2N2O2

>  <MolWeight> (3,614)
441.43426

>  <Cat> (3,614)
S2917

>  <Name> (3,614)
Cutamesine Dihydrochloride

>  <Synonyms> (3,614)
SA4503 dihydrochloride, AGY94806 dihydrochloride

>  <Target> (3,614)
Sigma Receptor

>  <Form> (3,614)
Dihydrochloride

>  <CAS> (3,614)
165377-44-6

>  <URL> (3,614)
http://www.selleckchem.com/products/sa-4503.html

$$$$

csChFnd80/01132616052D

 22 23  0  0  0  0  0  0  0  0999 V2000
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 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
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 14 19  2  0  0  0  0
 20 21  1  0  0  0  0
 17 20  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,615)
6458

>  <Formula> (3,615)
C17H18ClN3O

>  <MolWeight> (3,615)
315.79732

>  <Cat> (3,615)
S3374

>  <Name> (3,615)
Verubulin hydrochloride

>  <Synonyms> (3,615)
MPC 6827 hydrochloride

>  <Target> (3,615)
Microtubule Associated

>  <Form> (3,615)
hydrochloride

>  <CAS> (3,615)
917369-31-4

>  <URL> (3,615)
http://www.selleckchem.com/products/verubulin-hydrochloride.html

$$$$

csChFnd80/01132616052D

 35 38  0  0  0  0  0  0  0  0999 V2000
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    3.6373    2.3291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.5930    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8035   12.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 27  1  0  0  0  0
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 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,616)
6465

>  <Formula> (3,616)
C27H23ClN2O5

>  <MolWeight> (3,616)
490.93492

>  <Cat> (3,616)
S3534

>  <Name> (3,616)
AM966

>  <Synonyms> (3,616)
N/A

>  <Target> (3,616)
LPA Receptor

>  <Form> (3,616)
free base

>  <CAS> (3,616)
1228690-19-4

>  <URL> (3,616)
http://www.selleckchem.com/products/am966.html

$$$$

csChFnd80/01132616052D

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M  END
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1009104-85-1

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http://www.selleckchem.com/products/sis3.html

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URB937

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FAAH

>  <Form> (3,618)
free base

>  <CAS> (3,618)
1357160-72-5

>  <URL> (3,618)
http://www.selleckchem.com/products/urb937.html

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csChFnd80/01132616052D

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6477

>  <Formula> (3,619)
C18H19NO3

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Poloxin

>  <Synonyms> (3,619)
N/A

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PLK

>  <Form> (3,619)
free base

>  <CAS> (3,619)
321688-88-4

>  <URL> (3,619)
http://www.selleckchem.com/products/poloxin.html

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csChFnd80/01132616052D

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>  <Mol_ID> (3,620)
6480

>  <Formula> (3,620)
C15H16N2O5S

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336.36294

>  <Cat> (3,620)
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CCI-007

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N/A

>  <Target> (3,620)
Bcl-2

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free base

>  <CAS> (3,620)
939228-52-1

>  <URL> (3,620)
http://www.selleckchem.com/products/cci-007.html

$$$$

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Thalidomide-NH-C4-NH-Boc

>  <Synonyms> (3,621)
N/A

>  <Target> (3,621)
Epigenetic Reader Domain

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free base

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2093388-52-2

>  <URL> (3,621)
http://www.selleckchem.com/products/thalidomide-nh-c4-nh-boc.html

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M  END
>  <Mol_ID> (3,622)
6485

>  <Formula> (3,622)
C15H13NO2

>  <MolWeight> (3,622)
239.26922

>  <Cat> (3,622)
S6810

>  <Name> (3,622)
Diarylpropionitrile (DPN)

>  <Synonyms> (3,622)
2,3-bis (4-Hydroxyphenyl) Propionitrile

>  <Target> (3,622)
Estrogen/progestogen Receptor

>  <Form> (3,622)
free base

>  <CAS> (3,622)
1428-67-7

>  <URL> (3,622)
http://www.selleckchem.com/products/diarylpropionitrile.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,623)
6487

>  <Formula> (3,623)
C13H21NO2S

>  <MolWeight> (3,623)
255.37634

>  <Cat> (3,623)
S6973

>  <Name> (3,623)
TJ191

>  <Synonyms> (3,623)
N/A

>  <Target> (3,623)
Others

>  <Form> (3,623)
free base

>  <CAS> (3,623)
1522415-97-9

>  <URL> (3,623)
http://www.selleckchem.com/products/tj191.html

$$$$

csChFnd80/01132616052D

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 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,624)
6492

>  <Formula> (3,624)
C23H24N4O

>  <MolWeight> (3,624)
372.46286

>  <Cat> (3,624)
S7002

>  <Name> (3,624)
Zotiraciclib

>  <Synonyms> (3,624)
SB1317 (TG02)

>  <Target> (3,624)
FLT3,JAK

>  <Form> (3,624)
free base

>  <CAS> (3,624)
937270-47-8

>  <URL> (3,624)
http://www.selleckchem.com/products/sb1317-tg02.html

$$$$

csChFnd80/01132616052D

 20 23  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,625)
6493

>  <Formula> (3,625)
C17H17NO2

>  <MolWeight> (3,625)
267.32238

>  <Cat> (3,625)
S7274

>  <Name> (3,625)
HLY78

>  <Target> (3,625)
Apoptosis related

>  <Form> (3,625)
free base

>  <CAS> (3,625)
854847-61-3

>  <URL> (3,625)
http://www.selleckchem.com/products/hly78.html

$$$$

csChFnd80/01132616052D

 23 24  0  0  0  0  0  0  0  0999 V2000
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6494

>  <Formula> (3,626)
C15H11F3N2O3

>  <MolWeight> (3,626)
324.2546496

>  <Cat> (3,626)
S7478

>  <Name> (3,626)
AF38469

>  <Target> (3,626)
Others

>  <Form> (3,626)
free base

>  <CAS> (3,626)
1531634-31-7

>  <URL> (3,626)
http://www.selleckchem.com/products/af38469.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,627)
6496

>  <Formula> (3,627)
C34H36Cl2N8O4

>  <MolWeight> (3,627)
691.60684

>  <Cat> (3,627)
S7715

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FIIN-3

>  <Target> (3,627)
FGFR

>  <Form> (3,627)
free base

>  <CAS> (3,627)
1637735-84-2

>  <URL> (3,627)
http://www.selleckchem.com/products/fiin-3.html

$$$$

csChFnd80/01132616052D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,628)
6498

>  <Formula> (3,628)
C19H23N9O2

>  <MolWeight> (3,628)
409.44502

>  <Cat> (3,628)
E0338

>  <Name> (3,628)
AKI603

>  <Target> (3,628)
Aurora Kinase

>  <Form> (3,628)
free base

>  <CAS> (3,628)
1432515-73-5

>  <URL> (3,628)
http://www.selleckchem.com/products/aki603.html

$$$$

csChFnd80/01132616052D

 30 29  0  0  0  0  0  0  0  0999 V2000
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A   30
.
M  END
>  <Mol_ID> (3,629)
6506

>  <Formula> (3,629)
C23H29NO5R

>  <MolWeight> (3,629)
399.48006

>  <Cat> (3,629)
E0376

>  <Name> (3,629)
DPPE fumarate

>  <Synonyms> (3,629)
Tesmilifene fumarate

>  <Target> (3,629)
Others

>  <Form> (3,629)
fumarate

>  <CAS> (3,629)
1185241-83-1

>  <URL> (3,629)
http://www.selleckchem.com/products/dppe-fumarate.html

$$$$

csChFnd80/01132616052D

 26 29  0  0  0  0  0  0  0  0999 V2000
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 10  4  2  0  0  0  0
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>  <Mol_ID> (3,630)
6508

>  <Formula> (3,630)
C21H18O5

>  <MolWeight> (3,630)
350.36462

>  <Cat> (3,630)
E0378

>  <Name> (3,630)
PAP-1

>  <Synonyms> (3,630)
5-(4-Phenoxybutoxy)psoralen

>  <Target> (3,630)
Potassium Channel

>  <Form> (3,630)
free base

>  <CAS> (3,630)
870653-45-5

>  <URL> (3,630)
http://www.selleckchem.com/products/pap-1.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (3,631)
6510

>  <Formula> (3,631)
C17H13BrN2

>  <MolWeight> (3,631)
325.20252

>  <Cat> (3,631)
E0380

>  <Name> (3,631)
Hepln-13

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Serine/threonin kinase

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free base

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64369-13-7

>  <URL> (3,631)
http://www.selleckchem.com/products/hepln-13.html

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p53,Sirtuin

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free base

>  <CAS> (3,632)
1215281-19-8

>  <URL> (3,632)
http://www.selleckchem.com/products/yk-3-237.html

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CCR

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698394-73-9

>  <URL> (3,633)
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1203680-76-5

>  <URL> (3,634)
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M  END
>  <Mol_ID> (3,636)
6527

>  <Formula> (3,636)
C15H10O7

>  <MolWeight> (3,636)
302.2357

>  <Cat> (3,636)
E0459

>  <Name> (3,636)
Robinetin

>  <Synonyms> (3,636)
3,3',4',5',7-Pentahydroxyflavone

>  <Target> (3,636)
DNA/RNA Synthesis,Integrase

>  <Form> (3,636)
free base

>  <CAS> (3,636)
490-31-3

>  <URL> (3,636)
http://www.selleckchem.com/products/robinetin.html

$$$$

csChFnd80/01132616052D

 28 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,637)
6529

>  <Formula> (3,637)
C25H26O3

>  <MolWeight> (3,637)
374.47214

>  <Cat> (3,637)
E0466

>  <Name> (3,637)
Adarotene

>  <Synonyms> (3,637)
ST1926

>  <Target> (3,637)
Others

>  <Form> (3,637)
free base

>  <CAS> (3,637)
496868-77-0

>  <URL> (3,637)
http://www.selleckchem.com/products/adarotene.html

$$$$

csChFnd80/01132616052D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,638)
6530

>  <Formula> (3,638)
C15H12FNO2S

>  <MolWeight> (3,638)
289.3246832

>  <Cat> (3,638)
E0469

>  <Name> (3,638)
GW 610

>  <Synonyms> (3,638)
NSC 721648

>  <Target> (3,638)
Others

>  <Form> (3,638)
free base

>  <CAS> (3,638)
872726-44-8

>  <URL> (3,638)
http://www.selleckchem.com/products/gw-610.html

$$$$

csChFnd80/01132616052D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,639)
6534

>  <Formula> (3,639)
C16H10BrN3O2

>  <MolWeight> (3,639)
356.1735

>  <Cat> (3,639)
E0474

>  <Name> (3,639)
7BIO

>  <Synonyms> (3,639)
7-bromoindirubin-3-oxime

>  <Target> (3,639)
CDK,GSK-3

>  <Form> (3,639)
free base

>  <CAS> (3,639)
916440-85-2

>  <URL> (3,639)
http://www.selleckchem.com/products/7bio.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,640)
6536

>  <Formula> (3,640)
C31H29N3O5S

>  <MolWeight> (3,640)
555.64406

>  <Cat> (3,640)
E0480

>  <Name> (3,640)
MRT-81

>  <Target> (3,640)
Hedgehog/Smoothened

>  <Form> (3,640)
free base

>  <CAS> (3,640)
1263132-08-6

>  <URL> (3,640)
http://www.selleckchem.com/products/mrt-81.html

$$$$

csChFnd80/01132616052D

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 25 28  1  0  0  0  0
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M  END
>  <Mol_ID> (3,641)
6538

>  <Formula> (3,641)
C31H23Cl7N2O

>  <MolWeight> (3,641)
687.69812

>  <Cat> (3,641)
E0483

>  <Name> (3,641)
Calmidazolium chloride

>  <Synonyms> (3,641)
R 24571

>  <Target> (3,641)
ATPase,PDE

>  <Form> (3,641)
Chloride

>  <CAS> (3,641)
57265-65-3

>  <URL> (3,641)
http://www.selleckchem.com/products/calmidazolium-chloride.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,642)
6539

>  <Formula> (3,642)
C9H4N4O4

>  <MolWeight> (3,642)
232.15246

>  <Cat> (3,642)
E0484

>  <Name> (3,642)
CNQX

>  <Synonyms> (3,642)
6-cyano-7-nitroquinoxaline-2,3-dione

>  <Target> (3,642)
GluR

>  <Form> (3,642)
free base

>  <CAS> (3,642)
115066-14-3

>  <URL> (3,642)
http://www.selleckchem.com/products/cnqx.html

$$$$

csChFnd80/01132616052D

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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (3,643)
6541

>  <Formula> (3,643)
C27H41N5O2

>  <MolWeight> (3,643)
467.64674

>  <Cat> (3,643)
E0486

>  <Name> (3,643)
C-021

>  <Target> (3,643)
CCR

>  <Form> (3,643)
free base

>  <CAS> (3,643)
864289-85-0

>  <URL> (3,643)
http://www.selleckchem.com/products/c-021.html

$$$$

csChFnd80/01132616052D

 23 24  0  0  0  0  0  0  0  0999 V2000
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A   23
(E)
M  END
>  <Mol_ID> (3,644)
6542

>  <Formula> (3,644)
C18H20O4R

>  <MolWeight> (3,644)
300.349

>  <Cat> (3,644)
E0487

>  <Name> (3,644)
SP-8356

>  <Target> (3,644)
Others

>  <Form> (3,644)
free base

>  <CAS> (3,644)
1454885-45-0

>  <URL> (3,644)
http://www.selleckchem.com/products/sp-8356.html

$$$$

csChFnd80/01132616052D

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M  END
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C17H20O5S

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COX

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free base

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189954-96-9

>  <URL> (3,645)
http://www.selleckchem.com/products/firocoxib.html

$$$$

csChFnd80/01132616052D

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6544

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C20H15F2NO

>  <MolWeight> (3,646)
323.3360064

>  <Cat> (3,646)
E0501

>  <Name> (3,646)
Senicapoc (ICA-17043)

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Potassium Channel

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free base

>  <CAS> (3,646)
289656-45-7

>  <URL> (3,646)
http://www.selleckchem.com/products/senicapoc-ica-17043.html

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csChFnd80/01132616052D

 31 34  0  0  0  0  0  0  0  0999 V2000
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6549

>  <Formula> (3,647)
C23H31NO3

>  <MolWeight> (3,647)
369.49714

>  <Cat> (3,647)
E0527

>  <Name> (3,647)
Norgestimate

>  <Target> (3,647)
Estrogen/progestogen Receptor

>  <Form> (3,647)
free base

>  <CAS> (3,647)
35189-28-7

>  <URL> (3,647)
http://www.selleckchem.com/products/norgestimate.html

$$$$

csChFnd80/01132616052D

 28 29  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (3,648)
6550

>  <Formula> (3,648)
C17H20F6N2O3

>  <MolWeight> (3,648)
414.3427192

>  <Cat> (3,648)
E0528

>  <Name> (3,648)
Flecainide

>  <Target> (3,648)
Others

>  <Form> (3,648)
free base

>  <CAS> (3,648)
54143-55-4

>  <URL> (3,648)
http://www.selleckchem.com/products/flecainide.html

$$$$

csChFnd80/01132616052D

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6552

>  <Formula> (3,649)
C27H36O8

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>  <Cat> (3,649)
E0530

>  <Name> (3,649)
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>  <Synonyms> (3,649)
Dermatop

>  <Target> (3,649)
Others

>  <Form> (3,649)
free base

>  <CAS> (3,649)
73771-04-7

>  <URL> (3,649)
http://www.selleckchem.com/products/prednicarbate.html

$$$$

csChFnd80/01132616052D

 22 23  0  0  0  0  0  0  0  0999 V2000
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  4  7  1  0  0  0  0
  9 10  1  0  0  0  0
  2  9  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 19 20  1  0  0  0  0
 17 19  1  0  0  0  0
 21 22  1  0  0  0  0
 15 21  1  0  0  0  0
 12 13  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,650)
6553

>  <Formula> (3,650)
C18H20O4

>  <MolWeight> (3,650)
300.349

>  <Cat> (3,650)
E0531

>  <Name> (3,650)
TMS

>  <Synonyms> (3,650)
(E)-2,3',4,5'-tetramethoxystilbene

>  <Target> (3,650)
P450 (e.g. CYP17)

>  <Form> (3,650)
free base

>  <CAS> (3,650)
24144-92-1

>  <URL> (3,650)
http://www.selleckchem.com/products/tms.html

$$$$

csChFnd80/01132616052D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  1  2  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (3,651)
6559

>  <Formula> (3,651)
C2H6O3S

>  <MolWeight> (3,651)
110.13224

>  <Cat> (3,651)
E0609

>  <Name> (3,651)
Methyl methanesulfonate

>  <Synonyms> (3,651)
MMS

>  <Target> (3,651)
DNA alkylator

>  <Form> (3,651)
free base

>  <CAS> (3,651)
66-27-3

>  <URL> (3,651)
http://www.selleckchem.com/products/methyl-methanesulfonate.html

$$$$

csChFnd80/01132616052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,652)
6568

>  <Formula> (3,652)
C10H16

>  <MolWeight> (3,652)
136.23404

>  <Cat> (3,652)
E0650

>  <Name> (3,652)
¦Ã-Terpinene

>  <Synonyms> (3,652)
¦Ã-TPN

>  <Target> (3,652)
Antioxidant

>  <Form> (3,652)
free base

>  <CAS> (3,652)
99-85-4

>  <URL> (3,652)
http://www.selleckchem.com/products/gamma-terpinen.html

$$$$

csChFnd80/01132616052D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283    6.3744    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
A   15
(E)
M  END
>  <Mol_ID> (3,653)
6570

>  <Formula> (3,653)
C10H10O4R

>  <MolWeight> (3,653)
194.184

>  <Cat> (3,653)
E0653

>  <Name> (3,653)
Trans-ferulic acid

>  <Target> (3,653)
AMPK

>  <Form> (3,653)
free base

>  <CAS> (3,653)
537-98-4

>  <URL> (3,653)
http://www.selleckchem.com/products/trans-ferulic-acid.html

$$$$

csChFnd80/01132616052D

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.8885    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3666    0.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8885    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,654)
6571

>  <Formula> (3,654)
C10H8O2

>  <MolWeight> (3,654)
160.16932

>  <Cat> (3,654)
E0656

>  <Name> (3,654)
7-Methylcoumarin

>  <Target> (3,654)
Antibiotics

>  <Form> (3,654)
free base

>  <CAS> (3,654)
2445-83-2

>  <URL> (3,654)
http://www.selleckchem.com/products/7-methylcoumarin.html

$$$$

csChFnd80/01132616052D

 29 31  0  0  0  0  0  0  0  0999 V2000
    7.2745    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4868    4.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6993    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6993    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7397    4.4366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1702    5.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7780    5.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.4999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8412    6.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2739    7.9409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1091    4.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9783    2.9304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3543    5.0227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 20 21  1  0  0  0  0
 19 20  1  1  0  0  0
 18 22  1  6  0  0  0
 17 23  1  1  0  0  0
 16 24  1  6  0  0  0
 15 13  1  1  0  0  0
  1 13  1  1  0  0  0
 25 26  1  0  0  0  0
  9 25  1  0  0  0  0
  7 27  1  6  0  0  0
  3 28  1  1  0  0  0
  2 29  1  1  0  0  0
M  END
>  <Mol_ID> (3,655)
6572

>  <Formula> (3,655)
C16H22O11

>  <MolWeight> (3,655)
390.33928

>  <Cat> (3,655)
E0671

>  <Name> (3,655)
Deacetylasperulosidic acid

>  <Target> (3,655)
Antioxidant,SOD

>  <Form> (3,655)
free base

>  <CAS> (3,655)
14259-55-3

>  <URL> (3,655)
http://www.selleckchem.com/products/deacetylasperulosidic-acid.html

$$$$

csChFnd80/01132616052D

 32 34  0  0  0  0  0  0  0  0999 V2000
    9.0810   13.2964    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111    1.5875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1111    4.0124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7511    7.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9484   14.1194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2136   12.4735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7033    5.0228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895    8.7660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9685    5.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    4.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3001    4.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3588    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    5.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6124    9.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2581   12.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429   11.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0047    9.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8658   12.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8276   10.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9039   14.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 27  1  0  0  0  0
  1 32  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  1  0  0  0  0
  5 20  1  0  0  0  0
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 10 19  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
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 15 18  1  0  0  0  0
 15 21  2  0  0  0  0
 16 20  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 26  1  0  0  0  0
 24 26  2  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (3,656)
6573

>  <Formula> (3,656)
C22H21F3N2O4S

>  <MolWeight> (3,656)
466.4733496

>  <Cat> (3,656)
E0704

>  <Name> (3,656)
Esaxerenone (CS-3150)

>  <Target> (3,656)
Mineralocorticoid Receptor

>  <Form> (3,656)
free base

>  <CAS> (3,656)
1632006-28-0

>  <URL> (3,656)
http://www.selleckchem.com/products/esaxerenone.html

$$$$

csChFnd80/01132616052D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.4209    6.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6464    6.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9780    6.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3050    8.3920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8497    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  2  3  1  0  0  0  0
 12  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
 12  6  1  1  0  0  0
  9 22  1  0  0  0  0
 10 27  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  6  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 29  1  1  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  6  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 31  1  1  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,657)
6575

>  <Formula> (3,657)
C23H30O4

>  <MolWeight> (3,657)
370.4819

>  <Cat> (3,657)
E0707

>  <Name> (3,657)
Nomegestrol Acetate

>  <Target> (3,657)
Estrogen/progestogen Receptor

>  <Form> (3,657)
free base

>  <CAS> (3,657)
58652-20-3

>  <URL> (3,657)
http://www.selleckchem.com/products/nomegestrol-acetate.html

$$$$

csChFnd80/01132616052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
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  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (3,658)
6579

>  <Formula> (3,658)
C6H4O4

>  <MolWeight> (3,658)
140.09356

>  <Cat> (3,658)
E0749

>  <Name> (3,658)
Coumalic acid

>  <Target> (3,658)
Anti-infection

>  <Form> (3,658)
free base

>  <CAS> (3,658)
500-05-0

>  <URL> (3,658)
http://www.selleckchem.com/products/coumalic-acid.html

$$$$

csChFnd80/01132616052D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  2  0  0  0  0
M  END
>  <Mol_ID> (3,659)
6580

>  <Formula> (3,659)
C4H6N2O2

>  <MolWeight> (3,659)
114.10264

>  <Cat> (3,659)
E0750

>  <Name> (3,659)
Dihydrouracil

>  <Synonyms> (3,659)
5,6-Dihydrouracil

>  <Target> (3,659)
Others

>  <Form> (3,659)
free base

>  <CAS> (3,659)
504-07-4

>  <URL> (3,659)
http://www.selleckchem.com/products/dihydrouracil.html

$$$$

csChFnd80/01132616052D

 38 43  0  0  0  0  0  0  0  0999 V2000
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    5.9514    4.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22  3  1  1  0  0  0
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 20 21  1  0  0  0  0
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 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
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 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
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 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,660)
6582

>  <Formula> (3,660)
C25H22O10

>  <MolWeight> (3,660)
482.43618

>  <Cat> (3,660)
E0758

>  <Name> (3,660)
Silydianin

>  <Synonyms> (3,660)
N/A

>  <Target> (3,660)
phosphatase

>  <Form> (3,660)
free base

>  <CAS> (3,660)
29782-68-1

>  <URL> (3,660)
http://www.selleckchem.com/products/silydianin.html

$$$$

csChFnd80/01132616052D

 32 36  0  0  0  0  0  0  0  0999 V2000
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 22 23  2  0  0  0  0
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 13 19  1  0  0  0  0
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 26 27  1  0  0  0  0
 11 26  1  1  0  0  0
  6 28  1  1  0  0  0
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M  END
>  <Mol_ID> (3,661)
6583

>  <Formula> (3,661)
C22H33NO4

>  <MolWeight> (3,661)
375.50172

>  <Cat> (3,661)
E0760

>  <Name> (3,661)
Neotuberostemonine

>  <Synonyms> (3,661)
NTS

>  <Target> (3,661)
Immunology & Inflammation related

>  <Form> (3,661)
free base

>  <CAS> (3,661)
143120-46-1

>  <URL> (3,661)
http://www.selleckchem.com/products/neotuberostemonine.html

$$$$

csChFnd80/01132616052D

 19 21  0  0  0  0  0  0  0  0999 V2000
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  3  4  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
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  8 11  2  0  0  0  0
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 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
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 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (3,662)
6586

>  <Formula> (3,662)
C16H11N3

>  <MolWeight> (3,662)
245.27864

>  <Cat> (3,662)
E0779

>  <Name> (3,662)
Paprotrain

>  <Target> (3,662)
DYRK,Kinesin

>  <Form> (3,662)
free base

>  <CAS> (3,662)
57046-73-8

>  <URL> (3,662)
http://www.selleckchem.com/products/paprotrain.html

$$$$

csChFnd80/01132616052D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9150    1.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2150    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3074    1.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2690    3.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 10  1  0  0  0  0
  4  6  1  0  0  0  0
 16 17  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 18 22  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,663)
6588

>  <Formula> (3,663)
C16H12N4O3S

>  <MolWeight> (3,663)
340.35648

>  <Cat> (3,663)
E0781

>  <Name> (3,663)
BAZ1A-IN-1

>  <Target> (3,663)
Epigenetic Reader Domain

>  <Form> (3,663)
free base

>  <CAS> (3,663)
941521-45-5

>  <URL> (3,663)
http://www.selleckchem.com/products/baz1a-in-1.html

$$$$

csChFnd80/01132616052D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.8556    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 15  1  0  0  0  0
  9 11  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  5 18  1  0  0  0  0
  4 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,664)
6590

>  <Formula> (3,664)
C10H5ClN4O5S

>  <MolWeight> (3,664)
328.6885

>  <Cat> (3,664)
E0783

>  <Name> (3,664)
SM-7368

>  <Target> (3,664)
MMP,NF-¦ÊB

>  <Form> (3,664)
free base

>  <CAS> (3,664)
380623-76-7

>  <URL> (3,664)
http://www.selleckchem.com/products/sm-7368.html

$$$$

csChFnd80/01132616052D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4250    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0624    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,665)
6592

>  <Formula> (3,665)
C25H27NO

>  <MolWeight> (3,665)
357.48798

>  <Cat> (3,665)
E0786

>  <Name> (3,665)
N-Desmethyltamoxifen

>  <Target> (3,665)
Glucosylceramide Synthase,PKC

>  <Form> (3,665)
free base

>  <CAS> (3,665)
31750-48-8

>  <URL> (3,665)
http://www.selleckchem.com/products/n-desmethyltamoxifen.html

$$$$

csChFnd80/01132616052D

 26 28  0  0  0  0  0  0  0  0999 V2000
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6595

>  <Formula> (3,666)
C17H12F4N2O2S

>  <MolWeight> (3,666)
384.3479928

>  <Cat> (3,666)
E0789

>  <Name> (3,666)
SC-58125

>  <Target> (3,666)
COX

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M  END
>  <Mol_ID> (3,672)
6608

>  <Formula> (3,672)
C24H29N5O

>  <MolWeight> (3,672)
403.51996

>  <Cat> (3,672)
E0812

>  <Name> (3,672)
CXD101

>  <Synonyms> (3,672)
HDAC-IN-4

>  <Target> (3,672)
HDAC

>  <Form> (3,672)
free base

>  <CAS> (3,672)
934828-12-3

>  <URL> (3,672)
http://www.selleckchem.com/products/cxd101.html

$$$$

csChFnd80/01132616052D

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A   42
.
M  END
>  <Mol_ID> (3,673)
6609

>  <Formula> (3,673)
C29H34N6O4RS2

>  <MolWeight> (3,673)
594.74806

>  <Cat> (3,673)
E0814

>  <Name> (3,673)
Masitinib mesylate

>  <Synonyms> (3,673)
AB-1010 mesylate

>  <Target> (3,673)
c-Kit,FAK,FGFR,PDGFR,Src

>  <Form> (3,673)
Mesylate

>  <CAS> (3,673)
1048007-93-7

>  <URL> (3,673)
https://www.selleckchem.com/products/masitinib-mesylate.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,674)
6613

>  <Formula> (3,674)
C24H18ClFN4O2

>  <MolWeight> (3,674)
448.8767232

>  <Cat> (3,674)
E0822

>  <Name> (3,674)
AST-1306

>  <Synonyms> (3,674)
Allitinib

>  <Target> (3,674)
EGFR

>  <Form> (3,674)
free base

>  <CAS> (3,674)
897383-62-9

>  <URL> (3,674)
http://www.selleckchem.com/products/ast-1306.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,675)
6615

>  <Formula> (3,675)
C16H15N3O4

>  <MolWeight> (3,675)
313.308

>  <Cat> (3,675)
E0828

>  <Name> (3,675)
Mitonafide

>  <Target> (3,675)
Bacterial

>  <Form> (3,675)
free base

>  <CAS> (3,675)
54824-17-8

>  <URL> (3,675)
http://www.selleckchem.com/products/mitonafide.html

$$$$

csChFnd80/01132616052D

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C20H24F2N8O3

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free base

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1336890-05-1

>  <URL> (3,676)
http://www.selleckchem.com/products/compound-10w.html

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>  <Formula> (3,677)
C15H8BrF6NO2

>  <MolWeight> (3,677)
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E0944

>  <Name> (3,677)
IMD-0560

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I¦ÊB/IKK

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free base

>  <CAS> (3,677)
439144-66-8

>  <URL> (3,677)
http://www.selleckchem.com/products/imd-0560.html

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csChFnd80/01132616052D

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6628

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>  <MolWeight> (3,678)
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E0945

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TMBIM6 antagonist BIA

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Akt,Calcium Channel

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free base

>  <CAS> (3,678)
134271-74-2

>  <URL> (3,678)
http://www.selleckchem.com/products/bia.html

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csChFnd80/01132616052D

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6632

>  <Formula> (3,679)
C19H33NO3

>  <MolWeight> (3,679)
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E0956

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phosphatase

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free base

>  <CAS> (3,679)
1938056-90-6

>  <URL> (3,679)
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590368-25-5

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1424635-83-5

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free base

>  <CAS> (3,682)
1538593-71-3

>  <URL> (3,682)
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2253617-91-1

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M  END
>  <Mol_ID> (3,685)
6650

>  <Formula> (3,685)
C7H10N2

>  <MolWeight> (3,685)
122.1677

>  <Cat> (3,685)
E1087

>  <Name> (3,685)
5-amino-2,4-dimethylpyridine?(5A-DMP)

>  <Synonyms> (3,685)
N/A

>  <Target> (3,685)
E3 Ligase

>  <Form> (3,685)
free base

>  <CAS> (3,685)
1193-71-1

>  <URL> (3,685)
http://www.selleckchem.com/products/5-amino-2-4-dimethylpyridine-5a-dmp.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,686)
6652

>  <Formula> (3,686)
C22H21N3O3

>  <MolWeight> (3,686)
375.42044

>  <Cat> (3,686)
E1095

>  <Name> (3,686)
ODM-207

>  <Target> (3,686)
Epigenetic Reader Domain

>  <Form> (3,686)
free base

>  <CAS> (3,686)
1801503-93-4

>  <URL> (3,686)
http://www.selleckchem.com/products/odm-207.html

$$$$

csChFnd80/01132616052D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,687)
6653

>  <Formula> (3,687)
C16H13ClF3NO2

>  <MolWeight> (3,687)
343.7281296

>  <Cat> (3,687)
E1107

>  <Name> (3,687)
CTB

>  <Target> (3,687)
Histone Acetyltransferase

>  <Form> (3,687)
free base

>  <CAS> (3,687)
451491-47-7

>  <URL> (3,687)
http://www.selleckchem.com/products/ctb.html

$$$$

csChFnd80/01132616052D

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,688)
6655

>  <Formula> (3,688)
C18H24N2O3S

>  <MolWeight> (3,688)
348.45976

>  <Cat> (3,688)
E1123

>  <Name> (3,688)
K145

>  <Target> (3,688)
S1P Receptor

>  <Form> (3,688)
free base

>  <CAS> (3,688)
1309444-75-4

>  <URL> (3,688)
http://www.selleckchem.com/products/k145.html

$$$$

csChFnd80/01132616052D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,689)
6657

>  <Formula> (3,689)
C16H16N6

>  <MolWeight> (3,689)
292.33844

>  <Cat> (3,689)
E1132

>  <Name> (3,689)
CHR-6494

>  <Target> (3,689)
Haspin Kinase

>  <Form> (3,689)
free base

>  <CAS> (3,689)
1333377-65-3

>  <URL> (3,689)
http://www.selleckchem.com/products/chr-6494.html

$$$$

csChFnd80/01132616052D

 32 37  0  0  0  0  0  0  0  0999 V2000
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2713577-16-1

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http://www.selleckchem.com/products/sklb-197.html

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Liver X Receptor

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free base

>  <CAS> (3,691)
1221277-90-2

>  <URL> (3,691)
http://www.selleckchem.com/products/gsk2033.html

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csChFnd80/01132616052D

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DNA/RNA Synthesis

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free base

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2716890-91-2

>  <URL> (3,692)
http://www.selleckchem.com/products/chd1li-6-11.html

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Sirtuin

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>  <CAS> (3,693)
1807758-81-1

>  <URL> (3,693)
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2411853-34-2

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free base

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330834-54-3

>  <URL> (3,695)
http://www.selleckchem.com/products/agx51.html

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csChFnd80/01132616052D

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free base

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1239600-18-0

>  <URL> (3,696)
http://www.selleckchem.com/products/lmt-28.html

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csChFnd80/01132616052D

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S1P Receptor

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298186-80-8

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csChFnd80/01132616052D

  5  4  0  0  0  0  0  0  0  0999 V2000
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tetrathiomolybdate

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ATPase

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free base

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16330-92-0

>  <URL> (3,698)
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64302-87-0

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>  <Mol_ID> (3,700)
6674

>  <Formula> (3,700)
C24H30N6O6S2

>  <MolWeight> (3,700)
562.6616

>  <Cat> (3,700)
E1178

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FHD-286

>  <Target> (3,700)
ATPase

>  <Form> (3,700)
free base

>  <CAS> (3,700)
2671128-05-3

>  <URL> (3,700)
http://www.selleckchem.com/products/fhd-286.html

$$$$

csChFnd80/01132616052D

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M  END
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6675

>  <Formula> (3,701)
C18H13N3O3S2

>  <MolWeight> (3,701)
383.44412

>  <Cat> (3,701)
E1189

>  <Name> (3,701)
TES-1025

>  <Target> (3,701)
Decarboxylase

>  <Form> (3,701)
free base

>  <CAS> (3,701)
1883602-21-8

>  <URL> (3,701)
http://www.selleckchem.com/products/tes-1025.html

$$$$

csChFnd80/01132616052D

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6676

>  <Formula> (3,702)
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UC2288

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p21

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free base

>  <CAS> (3,702)
1394011-91-6

>  <URL> (3,702)
http://www.selleckchem.com/products/uc2288.html

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csChFnd80/01132616052D

 11 10  0  0  0  0  0  0  0  0999 V2000
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6681

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C7H10O4

>  <MolWeight> (3,703)
158.1519

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E1281

>  <Name> (3,703)
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NLRP3,Nrf2

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free base

>  <CAS> (3,703)
617-52-7

>  <URL> (3,703)
http://www.selleckchem.com/products/dimethyl-itaconate.html

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374675-21-5

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free base

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2756333-39-6

>  <URL> (3,705)
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csChFnd80/01132616052D

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134029-62-2

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 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
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 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  1  0  0  0
 20 24  1  6  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 31  1  1  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (3,707)
6694

>  <Formula> (3,707)
C22H30O8

>  <MolWeight> (3,707)
422.4688

>  <Cat> (3,707)
E2354

>  <Name> (3,707)
Valepotriate

>  <Target> (3,707)
Bcl-2,Caspase,Decarboxylase,GABA Receptor

>  <Form> (3,707)
free base

>  <CAS> (3,707)
18296-44-1

>  <URL> (3,707)
http://www.selleckchem.com/products/valepotriate.html

$$$$

csChFnd80/01132616052D

 31 35  0  0  0  0  0  0  0  0999 V2000
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   10.9118    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
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 12 17  1  0  0  0  0
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 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 21  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (3,708)
6698

>  <Formula> (3,708)
C27H27BrN2O

>  <MolWeight> (3,708)
475.42008

>  <Cat> (3,708)
E2365

>  <Name> (3,708)
Glutaminase C-IN-1

>  <Target> (3,708)
Glutaminase

>  <Form> (3,708)
free base

>  <CAS> (3,708)
311795-38-7

>  <URL> (3,708)
http://www.selleckchem.com/products/glutaminase-c-in-1.html

$$$$

csChFnd80/01132616052D

 16 17  0  0  0  0  0  0  0  0999 V2000
    8.2777    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  2  3  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
  9 13  1  0  0  0  0
  4  8  1  0  0  0  0
M  CFW   7 B_NG_STER 3
M  END
>  <Mol_ID> (3,709)
6700

>  <Formula> (3,709)
C9H10N6O

>  <MolWeight> (3,709)
218.2153

>  <Cat> (3,709)
E2373

>  <Name> (3,709)
CAN508

>  <Target> (3,709)
CDK

>  <Form> (3,709)
free base

>  <CAS> (3,709)
140651-18-9

>  <URL> (3,709)
http://www.selleckchem.com/products/can508.html

$$$$

csChFnd80/01132616052D

 24 25  0  0  0  0  0  0  0  0999 V2000
    9.6991    2.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9781    2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9148    3.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2148    4.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2691    0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2287    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7843    5.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3071    3.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1299    4.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8495    4.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0755    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  6  1  0  0  0  0
  4  9  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
 13 14  2  0  0  0  0
 16 17  1  0  0  0  0
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 15 16  1  0  0  0  0
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 12 13  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,710)
6701

>  <Formula> (3,710)
C16H16ClN3O2S2

>  <MolWeight> (3,710)
381.90014

>  <Cat> (3,710)
E2374

>  <Name> (3,710)
PI-273

>  <Target> (3,710)
Apoptosis related,PI4K

>  <Form> (3,710)
free base

>  <CAS> (3,710)
925069-34-7

>  <URL> (3,710)
http://www.selleckchem.com/products/pi-273.html

$$$$

csChFnd80/01132616052D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.3411    4.3304    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2778    5.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2395    3.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  9 10  1  0  0  0  0
  2  9  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 17 24  2  0  0  0  0
 21 25  1  0  0  0  0
 16 17  1  0  0  0  0
  5 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,711)
6702

>  <Formula> (3,711)
C18H16N4O2S

>  <MolWeight> (3,711)
352.41024

>  <Cat> (3,711)
E2376

>  <Name> (3,711)
KY-05009

>  <Target> (3,711)
MAP4K,Wnt/beta-catenin

>  <Form> (3,711)
free base

>  <CAS> (3,711)
1228280-29-2

>  <URL> (3,711)
http://www.selleckchem.com/products/ky-05009.html

$$$$

csChFnd80/01132616052D

 33 36  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.2000    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
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    8.4870    9.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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6707

>  <Formula> (3,712)
C24H28N4O4S

>  <MolWeight> (3,712)
468.56852

>  <Cat> (3,712)
E2388

>  <Name> (3,712)
PKR-IN-2

>  <Target> (3,712)
PKR

>  <Form> (3,712)
free base

>  <CAS> (3,712)
1628428-01-2

>  <URL> (3,712)
http://www.selleckchem.com/products/pkr-in-2.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,713)
6711

>  <Formula> (3,713)
C18H16FN3O2

>  <MolWeight> (3,713)
325.3369432

>  <Cat> (3,713)
E2393

>  <Name> (3,713)
JNJ-10198409

>  <Target> (3,713)
PDGFR

>  <Form> (3,713)
free base

>  <CAS> (3,713)
627518-40-5

>  <URL> (3,713)
http://www.selleckchem.com/products/jnj-10198409.html

$$$$

csChFnd80/01132616052D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,714)
6713

>  <Formula> (3,714)
C16H16F3N3

>  <MolWeight> (3,714)
307.3135496

>  <Cat> (3,714)
E2400

>  <Name> (3,714)
1A-116

>  <Target> (3,714)
Rho

>  <Form> (3,714)
free base

>  <CAS> (3,714)
1430208-73-3

>  <URL> (3,714)
http://www.selleckchem.com/products/1a-116.html

$$$$

csChFnd80/01132616052D

 46 48  0  0  0  0  0  0  0  0999 V2000
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A   46
.
M  END
>  <Mol_ID> (3,715)
6714

>  <Formula> (3,715)
C31H31N5O6RS3

>  <MolWeight> (3,715)
665.80274

>  <Cat> (3,715)
E2402

>  <Name> (3,715)
T-1101 tosylate

>  <Synonyms> (3,715)
TAI-95 tosylate

>  <Target> (3,715)
Microtubule Associated

>  <Form> (3,715)
tosylate

>  <CAS> (3,715)
2250404-95-4

>  <URL> (3,715)
http://www.selleckchem.com/products/t-1101-tosylate.html

$$$$

csChFnd80/01132616052D

 23 25  0  0  0  0  0  0  0  0999 V2000
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  3 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,716)
6720

>  <Formula> (3,716)
C18H12N2O3

>  <MolWeight> (3,716)
304.29948

>  <Cat> (3,716)
E2511

>  <Name> (3,716)
ZINC05007751

>  <Target> (3,716)
Others

>  <Form> (3,716)
free base

>  <CAS> (3,716)
591239-68-8

>  <URL> (3,716)
http://www.selleckchem.com/products/zinc05007751.html

$$$$

csChFnd80/01132616052D

 40 44  0  0  0  0  0  0  0  0999 V2000
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    8.7063    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8664    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7063    4.2210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2846    4.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9137    2.1053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8664    4.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 14  1  0  0  0  0
  9 15  1  1  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  1  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  2  0  0  0  0
 15 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 40  1  1  0  0  0
 24 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 32  2  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
 31 35  1  0  0  0  0
 33 36  1  1  0  0  0
 33 37  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  1  0  0  0
 37 39  1  1  0  0  0
M  END
>  <Mol_ID> (3,717)
6721

>  <Formula> (3,717)
C27H29NO11

>  <MolWeight> (3,717)
543.51926

>  <Cat> (3,717)
E2516

>  <Name> (3,717)
Doxorubicin

>  <Synonyms> (3,717)
Adriamycin,Hydroxydaunorubicin

>  <Target> (3,717)
Topoisomerase

>  <Form> (3,717)
free base

>  <CAS> (3,717)
23214-92-8

>  <URL> (3,717)
http://www.selleckchem.com/products/doxorubicin.html

$$$$
>  <Mol_ID> (3,718)
6730

>  <Cat> (3,718)
E2548

>  <Name> (3,718)
N-(p-Coumaroyl) Serotonin

>  <Synonyms> (3,718)
p-coumaroylserotonin

>  <Target> (3,718)
PDGFR

>  <Form> (3,718)
free base

>  <CAS> (3,718)
68573-24-0

>  <URL> (3,718)
http://www.selleckchem.com/products/n--p-coumaroyl--serotonin.html

$$$$

csChFnd80/01132616052D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.2615    4.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6264    4.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2339    3.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2615    1.7774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1669    2.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0724    1.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075    4.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0724    4.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1669    4.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  1 12  1  0  0  0  0
  6 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16  1  2  0  0  0  0
 13  2  2  0  0  0  0
  8 17  2  0  0  0  0
 18 19  1  0  0  0  0
  5 18  1  6  0  0  0
 20 21  1  0  0  0  0
  9 20  1  0  0  0  0
 22 23  1  0  0  0  0
 14 22  1  0  0  0  0
 24 25  1  0  0  0  0
 15 24  1  0  0  0  0
 26 27  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,719)
6732

>  <Formula> (3,719)
C21H25NO5

>  <MolWeight> (3,719)
371.4269

>  <Cat> (3,719)
E2631

>  <Name> (3,719)
Colcemid

>  <Synonyms> (3,719)
Demecolcine

>  <Target> (3,719)
Apoptosis related

>  <Form> (3,719)
free base

>  <CAS> (3,719)
477-30-5

>  <URL> (3,719)
http://www.selleckchem.com/products/colcemid.html

$$$$

csChFnd80/01132616052D

 13 15  0  0  0  0  0  0  0  0999 V2000
    2.7388    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  5  1  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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M  END
>  <Mol_ID> (3,720)
6733

>  <Formula> (3,720)
C11H8N2

>  <MolWeight> (3,720)
168.19462

>  <Cat> (3,720)
E2632

>  <Name> (3,720)
Norharmane

>  <Synonyms> (3,720)
Norharman, ¦Â-Carboline

>  <Target> (3,720)
MAO

>  <Form> (3,720)
free base

>  <CAS> (3,720)
244-63-3

>  <URL> (3,720)
http://www.selleckchem.com/products/norharmane.html

$$$$

csChFnd80/01132616052D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.7751    6.6249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,721)
6734

>  <Formula> (3,721)
C6H12Cl3O4P

>  <MolWeight> (3,721)
285.489841

>  <Cat> (3,721)
E2633

>  <Name> (3,721)
Tris(2-chloroethyl) phosphate

>  <Target> (3,721)
Others

>  <Form> (3,721)
free base

>  <CAS> (3,721)
115-96-8

>  <URL> (3,721)
http://www.selleckchem.com/products/tris-2-chloroethyl--phosphate.html

$$$$

csChFnd80/01132616052D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
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 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,722)
6739

>  <Formula> (3,722)
C15H12O

>  <MolWeight> (3,722)
208.25518

>  <Cat> (3,722)
E2641

>  <Name> (3,722)
trans-Chalcone

>  <Target> (3,722)
Fatty Acid Synthase

>  <Form> (3,722)
free base

>  <CAS> (3,722)
614-47-1

>  <URL> (3,722)
http://www.selleckchem.com/products/trans-chalcone.html

$$$$

csChFnd80/01132616052D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2123    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,729)
6758

>  <Formula> (3,729)
C9H18Cl3O4P

>  <MolWeight> (3,729)
327.569581

>  <Cat> (3,729)
E2697

>  <Name> (3,729)
TCPP

>  <Synonyms> (3,729)
Tris (clorisopropyl)phosphate

>  <Target> (3,729)
Others

>  <Form> (3,729)
free base

>  <CAS> (3,729)
13674-84-5

>  <URL> (3,729)
http://www.selleckchem.com/products/tcpp.html

$$$$

csChFnd80/01132616052D

 26 25  0  0  0  0  0  0  0  0999 V2000
    9.6993    1.4000    0.0000 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7615    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9739    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1863    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,730)
6760

>  <Formula> (3,730)
C18H39O7P

>  <MolWeight> (3,730)
398.471821

>  <Cat> (3,730)
E2699

>  <Name> (3,730)
Tris(2-butoxyethyl) phosphate

>  <Synonyms> (3,730)
TBEP

>  <Target> (3,730)
Immunology & Inflammation related

>  <Form> (3,730)
free base

>  <CAS> (3,730)
78-51-3

>  <URL> (3,730)
http://www.selleckchem.com/products/tris-2-butoxyethyl-phosphate.html

$$$$

csChFnd80/01132616052D

 22 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.9019    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0580    7.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1366    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5289    3.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0984    4.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3137    2.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2755    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0984    2.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3325    6.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631    0.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8429    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  1 18  2  0  0  0  0
  6 19  1  0  0  0  0
  8 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,731)
6768

>  <Formula> (3,731)
C16H12O6

>  <MolWeight> (3,731)
300.26288

>  <Cat> (3,731)
E2826

>  <Name> (3,731)
Hematein

>  <Target> (3,731)
Akt,Casein Kinase

>  <Form> (3,731)
free base

>  <CAS> (3,731)
475-25-2

>  <URL> (3,731)
http://www.selleckchem.com/products/hematein.html

$$$$

csChFnd80/01132616052D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (3,732)
6769

>  <Formula> (3,732)
C16H16O5

>  <MolWeight> (3,732)
288.29524

>  <Cat> (3,732)
E2829

>  <Name> (3,732)
Alkannin

>  <Target> (3,732)
PKM

>  <Form> (3,732)
free base

>  <CAS> (3,732)
517-88-4

>  <URL> (3,732)
http://www.selleckchem.com/products/alkannin.html

$$$$

csChFnd80/01132616052D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.0623    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 10 14  1  0  0  0  0
  6  8  1  0  0  0  0
  3 15  1  0  0  0  0
  2 16  1  0  0  0  0
M  END
>  <Mol_ID> (3,733)
6770

>  <Formula> (3,733)
C11H8Cl2N2O

>  <MolWeight> (3,733)
255.10002

>  <Cat> (3,733)
E2832

>  <Name> (3,733)
LCS-1

>  <Target> (3,733)
SOD

>  <Form> (3,733)
free base

>  <CAS> (3,733)
41931-13-9

>  <URL> (3,733)
http://www.selleckchem.com/products/lcs-1.html

$$$$

csChFnd80/01132616052D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6372    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  6  1  1  6  0  0  0
  7  3  1  1  0  0  0
  9  4  1  6  0  0  0
 11  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,734)
6771

>  <Formula> (3,734)
C6H12O5

>  <MolWeight> (3,734)
164.15648

>  <Cat> (3,734)
E2833

>  <Name> (3,734)
1,5-Anhydro-D-glucitol

>  <Target> (3,734)
Others

>  <Form> (3,734)
free base

>  <CAS> (3,734)
154-58-5

>  <URL> (3,734)
http://www.selleckchem.com/products/1-5-anhydro-d-glucitol.html

$$$$

csChFnd80/01132616052D

 25 26  0  0  0  0  0  0  0  0999 V2000
    7.2744    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5489    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7612    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,735)
6774

>  <Formula> (3,735)
C16H20F3N3O3

>  <MolWeight> (3,735)
359.3435096

>  <Cat> (3,735)
E2847

>  <Name> (3,735)
TPPU

>  <Target> (3,735)
Epoxide Hydrolase

>  <Form> (3,735)
free base

>  <CAS> (3,735)
1222780-33-7

>  <URL> (3,735)
http://www.selleckchem.com/products/tppu.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,736)
6778

>  <Formula> (3,736)
C40H62N12O9

>  <MolWeight> (3,736)
854.99528

>  <Cat> (3,736)
P1107

>  <Name> (3,736)
Alamandine

>  <Target> (3,736)
Ras

>  <Form> (3,736)
free base

>  <CAS> (3,736)
1176306-10-7

>  <URL> (3,736)
http://www.selleckchem.com/products/alamandine.html

$$$$

csChFnd80/01132616052D

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 29 27  1  1  0  0  0
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  9 11  1  0  0  0  0
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  2 70  1  0  0  0  0
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 72 73  1  0  0  0  0
M  END
>  <Mol_ID> (3,737)
6780

>  <Formula> (3,737)
C38H74ClN21O10S2

>  <MolWeight> (3,737)
1084.71186

>  <Cat> (3,737)
P1110

>  <Name> (3,737)
Etelcalcetide?HCl

>  <Synonyms> (3,737)
AMG 416

>  <Target> (3,737)
CaSR

>  <Form> (3,737)
hydrochloride

>  <CAS> (3,737)
1334237-71-6

>  <URL> (3,737)
http://www.selleckchem.com/products/etelcalcetide-hcl.html

$$$$

csChFnd80/01132616052D

 27 26  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
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 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
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 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 21 17  1  1  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
M  END
>  <Mol_ID> (3,738)
6782

>  <Formula> (3,738)
C14H22N4O9

>  <MolWeight> (3,738)
390.34588

>  <Cat> (3,738)
P1116

>  <Name> (3,738)
Epitalon

>  <Synonyms> (3,738)
Epithalon

>  <Target> (3,738)
Telomerase

>  <Form> (3,738)
free base

>  <CAS> (3,738)
307297-39-8

>  <URL> (3,738)
http://www.selleckchem.com/products/epitalon.html

$$$$

csChFnd80/01132616052D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.1098    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 20  1  0  0  0  0
  2  4  1  0  0  0  0
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  4  6  1  0  0  0  0
  4  7  1  6  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
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 21  9  1  6  0  0  0
 10 12  1  0  0  0  0
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 12 14  1  1  0  0  0
 13 15  1  0  0  0  0
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 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,739)
6783

>  <Formula> (3,739)
C17H31N3O4

>  <MolWeight> (3,739)
341.44574

>  <Cat> (3,739)
P1134

>  <Name> (3,739)
diprotin A

>  <Synonyms> (3,739)
Ile-Pro-Ile

>  <Target> (3,739)
DPP

>  <Form> (3,739)
Diacetate

>  <CAS> (3,739)
90614-48-5

>  <URL> (3,739)
http://www.selleckchem.com/products/diprotin-a.html

$$$$

csChFnd80/01132616052D

 60 60  0  0  0  0  0  0  0  0999 V2000
   23.0360    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0360    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,740)
6785

>  <Formula> (3,740)
C35H55N9O16

>  <MolWeight> (3,740)
857.8619

>  <Cat> (3,740)
P1136

>  <Name> (3,740)
HIV Peptide T

>  <Synonyms> (3,740)
Peptide T

>  <Target> (3,740)
gp120/CD4

>  <Form> (3,740)
Diacetate

>  <CAS> (3,740)
106362-33-8

>  <URL> (3,740)
http://www.selleckchem.com/products/hiv-peptide-t.html

$$$$

csChFnd80/01132616052D

 24 25  0  0  0  0  0  0  0  0999 V2000
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    1.2159    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    4.1992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877    5.5992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6989    3.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    4.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2734    6.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989    6.2992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    5.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    7.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
 14  8  1  6  0  0  0
  8 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (3,741)
6786

>  <Formula> (3,741)
C16H19N3O5

>  <MolWeight> (3,741)
333.33916

>  <Cat> (3,741)
P1152

>  <Name> (3,741)
Oglufanide

>  <Synonyms> (3,741)
H-Glu-Trp-OH, L-Glutamyl-L-tryptophan

>  <Target> (3,741)
Antiviral,Bacterial,VEGFR

>  <Form> (3,741)
free base

>  <CAS> (3,741)
38101-59-6

>  <URL> (3,741)
http://www.selleckchem.com/products/qglufanide.html

$$$$

csChFnd80/01132616052D

 66 65  0  0  0  0  0  0  0  0999 V2000
   30.3109    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0984    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0984    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3109    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3109    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0984    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5232    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3109    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5232    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6735    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.4612    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6735    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6735   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6735    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0362    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1864    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1864    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
 12 13  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 11 19  2  0  0  0  0
 21 22  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
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 27 29  1  0  0  0  0
 20 30  2  0  0  0  0
 32 33  1  0  0  0  0
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 33 34  1  1  0  0  0
 31 35  2  0  0  0  0
 37 38  1  0  0  0  0
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 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
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 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 36 46  2  0  0  0  0
 48 49  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 47 55  2  0  0  0  0
 58 57  1  1  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
 56 66  2  0  0  0  0
 48 56  1  0  0  0  0
 37 47  1  0  0  0  0
 32 36  1  0  0  0  0
 21 31  1  0  0  0  0
 12 20  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,742)
6787

>  <Formula> (3,742)
C38H74N18O10

>  <MolWeight> (3,742)
943.10876

>  <Cat> (3,742)
P1153

>  <Name> (3,742)
PKG inhibitor peptide

>  <Target> (3,742)
PKG

>  <Form> (3,742)
free base

>  <CAS> (3,742)
82801-73-8

>  <URL> (3,742)
http://www.selleckchem.com/products/pkg-inhibitor-peptide.html

$$$$

csChFnd80/01132616052D

 64 66  0  0  0  0  0  0  0  0999 V2000
   19.2485    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2485    5.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0374    3.5019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4631    3.5019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9279    4.3587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5860    2.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6214    4.3587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8654    2.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9279    5.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7681    3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1745    2.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6214    5.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7311    3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7160    6.4587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,743)
6792

>  <Formula> (3,743)
C39H62N10O15

>  <MolWeight> (3,743)
910.96758

>  <Cat> (3,743)
P1161

>  <Name> (3,743)
Angstrom6

>  <Synonyms> (3,743)
A6 Peptide

>  <Target> (3,743)
CD markers

>  <Form> (3,743)
free base

>  <CAS> (3,743)
220334-14-5

>  <URL> (3,743)
http://www.selleckchem.com/products/angstrom6.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,744)
6798

>  <Formula> (3,744)
C25H42N6O11S2

>  <MolWeight> (3,744)
666.76458

>  <Cat> (3,744)
P1216

>  <Name> (3,744)
Box5

>  <Target> (3,744)
Wnt/beta-catenin

>  <Form> (3,744)
free base

>  <CAS> (3,744)
881188-48-3

>  <URL> (3,744)
http://www.selleckchem.com/products/box5.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,745)
6801

>  <Formula> (3,745)
C56H68N12O14S2

>  <MolWeight> (3,745)
1197.34112

>  <Cat> (3,745)
P1236

>  <Name> (3,745)
CYN154806

>  <Target> (3,745)
SSTR

>  <Form> (3,745)
free base

>  <CAS> (3,745)
183658-72-2

>  <URL> (3,745)
http://www.selleckchem.com/products/cyn154806.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (3,746)
6803

>  <Formula> (3,746)
C19H14F2N6O

>  <MolWeight> (3,746)
380.3508664

>  <Cat> (3,746)
S7048

>  <Name> (3,746)
Talazoparib (BMN 673)

>  <Synonyms> (3,746)
LT-673

>  <Target> (3,746)
PARP

>  <Form> (3,746)
free base

>  <CAS> (3,746)
1207456-01-6

>  <URL> (3,746)
http://www.selleckchem.com/products/bmn-673.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (3,747)
6804

>  <Formula> (3,747)
C30H42N8O3

>  <MolWeight> (3,747)
562.70628

>  <Cat> (3,747)
S7062

>  <Name> (3,747)
Pinometostat (EPZ5676)

>  <Synonyms> (3,747)
N/A

>  <Target> (3,747)
DOT1,Histone Methyltransferase

>  <Form> (3,747)
free base

>  <CAS> (3,747)
1380288-87-8

>  <URL> (3,747)
http://www.selleckchem.com/products/epz-5676.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,748)
6805

>  <Formula> (3,748)
C28H27F3N8S

>  <MolWeight> (3,748)
564.6277896

>  <Cat> (3,748)
S7817

>  <Name> (3,748)
MI-503

>  <Synonyms> (3,748)
N/A

>  <Target> (3,748)
Histone Methyltransferase,MLL

>  <Form> (3,748)
free base

>  <CAS> (3,748)
1857417-13-0

>  <URL> (3,748)
http://www.selleckchem.com/products/mi-503.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,749)
6806

>  <Formula> (3,749)
C46H47ClN8O9S

>  <MolWeight> (3,749)
923.43158

>  <Cat> (3,749)
S8297

>  <Name> (3,749)
ARV-825

>  <Synonyms> (3,749)
N/A

>  <Target> (3,749)
Epigenetic Reader Domain,PROTAC

>  <Form> (3,749)
free base

>  <CAS> (3,749)
1818885-28-7

>  <URL> (3,749)
http://www.selleckchem.com/products/arv-825.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,750)
6808

>  <Formula> (3,750)
C20H17FN6O

>  <MolWeight> (3,750)
376.3869832

>  <Cat> (3,750)
S8983

>  <Name> (3,750)
MAK683

>  <Synonyms> (3,750)
EED inhibitor-1

>  <Target> (3,750)
Histone Methyltransferase

>  <Form> (3,750)
free base

>  <CAS> (3,750)
1951408-58-4

>  <URL> (3,750)
http://www.selleckchem.com/products/mak683.html

$$$$

csChFnd80/01132616052D

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 53 48  1  0  0  0  0
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 32 34  1  6  0  0  0
 41 60  1  1  0  0  0
M  END
>  <Mol_ID> (3,751)
6809

>  <Formula> (3,751)
C43H48N10O6S

>  <MolWeight> (3,751)
832.96962

>  <Cat> (3,751)
S9659

>  <Name> (3,751)
UNC6852

>  <Synonyms> (3,751)
N/A

>  <Target> (3,751)
Epigenetic Reader Domain,Histone Methyltransferase,PROTAC

>  <Form> (3,751)
free base

>  <CAS> (3,751)
2688842-08-0

>  <URL> (3,751)
http://www.selleckchem.com/products/unc6852.html

$$$$

csChFnd80/01132616052D

 26 30  0  0  0  0  0  0  0  0999 V2000
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 14 10  1  0  0  0  0
  6  2  1  0  0  0  0
 13  3  1  0  0  0  0
 10 19  1  1  0  0  0
 16 19  1  1  0  0  0
 20 21  1  0  0  0  0
 15 20  1  6  0  0  0
  8 22  1  1  0  0  0
 15 23  1  1  0  0  0
 13 24  1  6  0  0  0
 16 25  1  0  0  0  0
  9 26  1  6  0  0  0
M  END
>  <Mol_ID> (3,752)
6810

>  <Formula> (3,752)
C20H28O3

>  <MolWeight> (3,752)
316.43452

>  <Cat> (3,752)
S0947

>  <Name> (3,752)
Cafestol

>  <Synonyms> (3,752)
N/A

>  <Target> (3,752)
Apoptosis related,Immunology & Inflammation related,PI3K,ROS

>  <Form> (3,752)
free base

>  <CAS> (3,752)
469-83-0

>  <URL> (3,752)
http://www.selleckchem.com/products/cafestol.html

$$$$

csChFnd80/01132616052D

 60 64  0  0  0  0  0  0  0  0999 V2000
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   10.5747    6.3457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,753)
6811

>  <Formula> (3,753)
C40H58N8O8

>  <MolWeight> (3,753)
778.93732

>  <Cat> (3,753)
S0969

>  <Name> (3,753)
Heterophyllin B

>  <Synonyms> (3,753)
N/A

>  <Target> (3,753)
Others

>  <Form> (3,753)
free base

>  <CAS> (3,753)
145459-19-4

>  <URL> (3,753)
http://www.selleckchem.com/products/heterophyllin-b.html

$$$$

csChFnd80/01132616052D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,754)
6812

>  <Formula> (3,754)
C27H44O2

>  <MolWeight> (3,754)
400.63706

>  <Cat> (3,754)
S1469

>  <Name> (3,754)
Calcifediol

>  <Synonyms> (3,754)
Calcidiol, Didrogyl, Hidroferol, 25-hydroxyvitamin D3, 25-Hydroxycholecalciferol

>  <Target> (3,754)
Vitamin

>  <Form> (3,754)
free base

>  <CAS> (3,754)
19356-17-3

>  <URL> (3,754)
http://www.selleckchem.com/products/Calcifediol.html

$$$$

csChFnd80/01132616052D

 42 47  0  0  0  0  0  0  0  0999 V2000
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  1 16  1  0  0  0  0
  1 23  1  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
 14  3  1  6  0  0  0
 20  4  1  1  0  0  0
  5 24  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 33  1  0  0  0  0
  9 37  1  0  0  0  0
 10 39  1  0  0  0  0
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 13 14  1  0  0  0  0
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 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  2  0  0  0  0
 16 25  1  6  0  0  0
 17 23  1  0  0  0  0
 17 27  2  0  0  0  0
 18 19  2  0  0  0  0
 19 22  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 29  1  1  0  0  0
 23 30  2  0  0  0  0
 24 28  1  0  0  0  0
 25 32  2  0  0  0  0
 25 34  1  0  0  0  0
 26 28  2  0  0  0  0
 27 31  1  0  0  0  0
 29 35  2  0  0  0  0
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 30 33  1  0  0  0  0
 31 33  2  0  0  0  0
 32 37  1  0  0  0  0
 34 38  2  0  0  0  0
 35 40  1  0  0  0  0
 36 41  2  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (3,755)
6814

>  <Formula> (3,755)
C30H26O12

>  <MolWeight> (3,755)
578.52024

>  <Cat> (3,755)
S3290

>  <Name> (3,755)
Procyanidin B2

>  <Synonyms> (3,755)
PCB2

>  <Target> (3,755)
NLRP3,PPAR

>  <Form> (3,755)
free base

>  <CAS> (3,755)
29106-49-8

>  <URL> (3,755)
http://www.selleckchem.com/products/procyanidin-b2.html

$$$$

csChFnd80/01132616052D

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   13.6961    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 21  2  1  6  0  0  0
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 28  3  1  6  0  0  0
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 37  8  1  6  0  0  0
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 39  9  1  1  0  0  0
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 31 33  1  0  0  0  0
 32 36  1  0  0  0  0
 34 35  1  0  0  0  0
 35 37  1  0  0  0  0
 37 39  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  6  0  0  0
M  END
>  <Mol_ID> (3,756)
6815

>  <Formula> (3,756)
C32H48O9

>  <MolWeight> (3,756)
576.71812

>  <Cat> (3,756)
S6918

>  <Name> (3,756)
Oleandrin (PBI-05204)

>  <Synonyms> (3,756)
Foliandrin, Neriolin, Neriostene, Folinerin, Corrigen, Neriol

>  <Target> (3,756)
ATPase

>  <Form> (3,756)
free base

>  <CAS> (3,756)
465-16-7

>  <URL> (3,756)
http://www.selleckchem.com/products/oleandrin-pbi-05204.html

$$$$

csChFnd80/01132616052D

 37 41  0  0  0  0  0  0  0  0999 V2000
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    4.2584    4.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0035    2.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
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 10  2  1  6  0  0  0
 13  3  1  1  0  0  0
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 17 22  1  0  0  0  0
 19 25  2  0  0  0  0
 20 27  1  0  0  0  0
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 22 26  2  0  0  0  0
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 24 30  2  0  0  0  0
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 27 33  2  0  0  0  0
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 29 34  2  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (3,757)
6816

>  <Formula> (3,757)
C29H31NO7

>  <MolWeight> (3,757)
505.55894

>  <Cat> (3,757)
S7428

>  <Name> (3,757)
Rocaglamide

>  <Synonyms> (3,757)
Roc-A

>  <Target> (3,757)
eIF,HSP (HSP90),NF-¦ÊB

>  <Form> (3,757)
free base

>  <CAS> (3,757)
84573-16-0

>  <URL> (3,757)
http://www.selleckchem.com/products/rocaglamide.html

$$$$

csChFnd80/01132616052D

 39 39  0  0  0  0  0  0  0  0999 V2000
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   18.1866    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   20.6114    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  2 11  2  0  0  0  0
  3 23  1  0  0  0  0
  3 38  1  0  0  0  0
  4 30  1  0  0  0  0
  5 30  2  0  0  0  0
  6 38  2  0  0  0  0
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  7  9  1  0  0  0  0
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  9 11  1  0  0  0  0
  9 13  1  1  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
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 15 19  2  0  0  0  0
 17 20  2  0  0  0  0
 19 30  1  0  0  0  0
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 20 26  1  0  0  0  0
 21 24  1  0  0  0  0
 21 28  1  0  0  0  0
 21 32  1  6  0  0  0
 22 23  1  0  0  0  0
 22 33  1  1  0  0  0
 22 35  1  0  0  0  0
 23 31  1  1  0  0  0
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 29 34  1  0  0  0  0
 29 36  1  0  0  0  0
 31 34  2  0  0  0  0
 35 37  2  0  0  0  0
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M  END
>  <Mol_ID> (3,758)
6817

>  <Formula> (3,758)
C33H48O6

>  <MolWeight> (3,758)
540.73062

>  <Cat> (3,758)
S7580

>  <Name> (3,758)
Leptomycin B

>  <Synonyms> (3,758)
LMB, CI 940, Elactocin,  Mantuamycin, NSC 364372

>  <Target> (3,758)
CRM1

>  <Form> (3,758)
free base

>  <CAS> (3,758)
87081-35-4

>  <URL> (3,758)
http://www.selleckchem.com/products/leptomycinb.html

$$$$

csChFnd80/01132616052D

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 36 28  1  0  0  0  0
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M  END
>  <Mol_ID> (3,759)
6818

>  <Formula> (3,759)
C28H38O6

>  <MolWeight> (3,759)
470.59772

>  <Cat> (3,759)
S8587

>  <Name> (3,759)
Withaferin A

>  <Synonyms> (3,759)
WA, WFA

>  <Target> (3,759)
NF-¦ÊB

>  <Form> (3,759)
free base

>  <CAS> (3,759)
5119-48-2

>  <URL> (3,759)
http://www.selleckchem.com/products/withaferin-a.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,760)
6819

>  <Formula> (3,760)
C45H72O16

>  <MolWeight> (3,760)
869.04358

>  <Cat> (3,760)
S9014

>  <Name> (3,760)
Astragaloside¢ñ

>  <Synonyms> (3,760)
N/A

>  <Target> (3,760)
Others

>  <Form> (3,760)
free base

>  <CAS> (3,760)
84680-75-1

>  <URL> (3,760)
http://www.selleckchem.com/products/astragaloside-i.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,761)
6820

>  <Formula> (3,761)
C58H94O26

>  <MolWeight> (3,761)
1207.35136

>  <Cat> (3,761)
S9213

>  <Name> (3,761)
Jujuboside A

>  <Synonyms> (3,761)
N/A

>  <Target> (3,761)
Immunology & Inflammation related

>  <Form> (3,761)
free base

>  <CAS> (3,761)
55466-04-1

>  <URL> (3,761)
http://www.selleckchem.com/products/jujuboside-a.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,762)
6821

>  <Formula> (3,762)
C58H73N13O21S2

>  <MolWeight> (3,762)
1352.40472

>  <Cat> (3,762)
S9690

>  <Name> (3,762)
Caerulein (FI-6934)

>  <Synonyms> (3,762)
Ceruletide, Cerulein

>  <Target> (3,762)
CCK receptor

>  <Form> (3,762)
free base

>  <CAS> (3,762)
17650-98-5

>  <URL> (3,762)
http://www.selleckchem.com/products/caerulein.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,763)
6822

>  <Formula> (3,763)
C33H45NO10

>  <MolWeight> (3,763)
615.7111

>  <Cat> (3,763)
E0201

>  <Name> (3,763)
Hypaconitine

>  <Synonyms> (3,763)
Deoxymesaconitine

>  <Target> (3,763)
Others

>  <Form> (3,763)
free base

>  <CAS> (3,763)
6900-87-4

>  <URL> (3,763)
http://www.selleckchem.com/products/hypaconitine.html

$$$$

csChFnd80/01132616052D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,764)
6823

>  <Formula> (3,764)
C15H10O8

>  <MolWeight> (3,764)
318.2351

>  <Cat> (3,764)
E0675

>  <Name> (3,764)
Quercetagetin

>  <Synonyms> (3,764)
6-Hydroxyquercetin

>  <Target> (3,764)
Pim

>  <Form> (3,764)
free base

>  <CAS> (3,764)
90-18-6

>  <URL> (3,764)
http://www.selleckchem.com/products/quercetagetin.html

$$$$

csChFnd80/01132616052D

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>  <Formula> (3,765)
C38H34O19

>  <MolWeight> (3,765)
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>  <Cat> (3,765)
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>  <Name> (3,765)
EGCG Octaacetate

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AcEGCG

>  <Target> (3,765)
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>  <Form> (3,765)
free base

>  <CAS> (3,765)
148707-39-5

>  <URL> (3,765)
http://www.selleckchem.com/products/egcg-octaacetate.html

$$$$

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>  <Mol_ID> (3,766)
6828

>  <Formula> (3,766)
C30H34N8

>  <MolWeight> (3,766)
506.64456

>  <Cat> (3,766)
S2841

>  <Name> (3,766)
Bemcentinib (R428)

>  <Synonyms> (3,766)
BGB324

>  <Target> (3,766)
Axl

>  <Form> (3,766)
free base

>  <CAS> (3,766)
1037624-75-1

>  <URL> (3,766)
http://www.selleckchem.com/products/r428.html

$$$$

csChFnd80/01132616052D

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>  <Formula> (3,767)
C33H33N9O2

>  <MolWeight> (3,767)
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>  <Cat> (3,767)
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>  <Name> (3,767)
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>  <Synonyms> (3,767)
N/A

>  <Target> (3,767)
ERK

>  <Form> (3,767)
free base

>  <CAS> (3,767)
942183-80-4

>  <URL> (3,767)
http://www.selleckchem.com/products/sch772984.html

$$$$

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M  END
>  <Mol_ID> (3,768)
6830

>  <Formula> (3,768)
C22H27ClFN7O4S

>  <MolWeight> (3,768)
540.0106832

>  <Cat> (3,768)
S7108

>  <Name> (3,768)
Encorafenib (LGX818)

>  <Synonyms> (3,768)
N/A

>  <Target> (3,768)
Raf

>  <Form> (3,768)
free base

>  <CAS> (3,768)
1269440-17-6

>  <URL> (3,768)
http://www.selleckchem.com/products/lgx818.html

$$$$

csChFnd80/01132616052D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,769)
6831

>  <Formula> (3,769)
C17H19F3N6O

>  <MolWeight> (3,769)
380.3675696

>  <Cat> (3,769)
S8162

>  <Name> (3,769)
Upadacitinib (ABT-494)

>  <Synonyms> (3,769)
N/A

>  <Target> (3,769)
JAK

>  <Form> (3,769)
free base

>  <CAS> (3,769)
1310726-60-3

>  <URL> (3,769)
http://www.selleckchem.com/products/upadacitinib.html

$$$$

csChFnd80/01132616052D

 37 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,770)
6834

>  <Formula> (3,770)
C26H27FN10

>  <MolWeight> (3,770)
498.5579832

>  <Cat> (3,770)
S8553

>  <Name> (3,770)
Avapritinib (BLU-285)

>  <Synonyms> (3,770)
N/A

>  <Target> (3,770)
c-Kit,PDGFR

>  <Form> (3,770)
free base

>  <CAS> (3,770)
1703793-34-3

>  <URL> (3,770)
http://www.selleckchem.com/products/blu-285.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,771)
6835

>  <Formula> (3,771)
C22H28ClN5O2

>  <MolWeight> (3,771)
429.94302

>  <Cat> (3,771)
S8719

>  <Name> (3,771)
AZD4573

>  <Synonyms> (3,771)
N/A

>  <Target> (3,771)
CDK

>  <Form> (3,771)
free base

>  <CAS> (3,771)
2057509-72-3

>  <URL> (3,771)
http://www.selleckchem.com/products/azd4573.html

$$$$

csChFnd80/01132616052D

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free base

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>  <URL> (3,773)
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1523406-39-4

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M  END
>  <Mol_ID> (3,776)
6849

>  <Formula> (3,776)
C38H38N6O3S

>  <MolWeight> (3,776)
658.81172

>  <Cat> (3,776)
S7801

>  <Name> (3,776)
A-1331852

>  <Synonyms> (3,776)
N/A

>  <Target> (3,776)
Bcl-2

>  <Form> (3,776)
Free base

>  <CAS> (3,776)
1430844-80-6

>  <URL> (3,776)
http://www.selleckchem.com/products/a-1331852.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,777)
6850

>  <Formula> (3,777)
C25H17F3N4O3

>  <MolWeight> (3,777)
478.4226896

>  <Cat> (3,777)
S7926

>  <Name> (3,777)
Lifirafenib (BGB-283)

>  <Synonyms> (3,777)
Beigene-283

>  <Target> (3,777)
EGFR,Raf

>  <Form> (3,777)
Free base

>  <CAS> (3,777)
1446090-79-4

>  <URL> (3,777)
http://www.selleckchem.com/products/bgb-283-bgb283.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,778)
6851

>  <Formula> (3,778)
C27H42N2O5S

>  <MolWeight> (3,778)
506.69778

>  <Cat> (3,778)
S7930

>  <Name> (3,778)
Ixabepilone (BMS-247550)

>  <Synonyms> (3,778)
Azaepothilone B, BMS-247550, Ixempra, Aza-epothilone B

>  <Target> (3,778)
Microtubule Associated

>  <Form> (3,778)
Free base

>  <CAS> (3,778)
219989-84-1

>  <URL> (3,778)
http://www.selleckchem.com/products/ixabepilone-bms-247550.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,779)
6857

>  <Formula> (3,779)
C35H30N4O4

>  <MolWeight> (3,779)
570.6371

>  <Cat> (3,779)
S8064

>  <Name> (3,779)
Midostaurin (PKC412)

>  <Synonyms> (3,779)
CGP 41251

>  <Target> (3,779)
PKC

>  <Form> (3,779)
Free base

>  <CAS> (3,779)
120685-11-2

>  <URL> (3,779)
http://www.selleckchem.com/products/midostaurin-pkc412.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,780)
6860

>  <Formula> (3,780)
C42H70O11

>  <MolWeight> (3,780)
750.9986

>  <Cat> (3,780)
S8129

>  <Name> (3,780)
Salinomycin (from Streptomyces albus)

>  <Synonyms> (3,780)
Coxistac, Bio-cox, Procoxacin

>  <Target> (3,780)
Wnt/beta-catenin

>  <Form> (3,780)
Free base

>  <CAS> (3,780)
53003-10-4

>  <URL> (3,780)
http://www.selleckchem.com/products/salinomycin.html

$$$$

csChFnd80/01132616052D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,781)
6864

>  <Formula> (3,781)
C19H20F3N5O5S2

>  <MolWeight> (3,781)
519.5178096

>  <Cat> (3,781)
S8341

>  <Name> (3,781)
TAK-243 (MLN7243)

>  <Synonyms> (3,781)
N/A

>  <Target> (3,781)
Apoptosis related,E1 Activating,NF-¦ÊB

>  <Form> (3,781)
Free base

>  <CAS> (3,781)
1450833-55-2

>  <URL> (3,781)
http://www.selleckchem.com/products/tak-243-mln243.html

$$$$

csChFnd80/01132616052D

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1142363-52-7

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1949837-12-0

>  <URL> (3,783)
http://www.selleckchem.com/products/arv-771.html

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1062444-54-5

>  <URL> (3,784)
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>  <Mol_ID> (3,785)
6896

>  <Formula> (3,785)
C30H29F2N5O5S

>  <MolWeight> (3,785)
609.6435664

>  <Cat> (3,785)
S0356

>  <Name> (3,785)
Pulrodemstat (CC-90011) besylate

>  <Synonyms> (3,785)
LSD1-IN-7 benzenesulfonate

>  <Target> (3,785)
Histone Demethylase,LSD1

>  <Form> (3,785)
Besylate

>  <CAS> (3,785)
2097523-60-7

>  <URL> (3,785)
http://www.selleckchem.com/products/cc-90011.html

$$$$

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>  <Mol_ID> (3,786)
6900

>  <Formula> (3,786)
C33H33FO6

>  <MolWeight> (3,786)
544.6099232

>  <Cat> (3,786)
S0428

>  <Name> (3,786)
Etalocib

>  <Synonyms> (3,786)
LY293111, VML295

>  <Target> (3,786)
LTR

>  <Form> (3,786)
Free base

>  <CAS> (3,786)
161172-51-6

>  <URL> (3,786)
http://www.selleckchem.com/products/ly-293111.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (3,787)
6905

>  <Formula> (3,787)
C23H27FN4O4

>  <MolWeight> (3,787)
442.4832832

>  <Cat> (3,787)
S0504

>  <Name> (3,787)
SU14813

>  <Synonyms> (3,787)
SU 014813

>  <Target> (3,787)
c-Kit,PDGFR,VEGFR

>  <Form> (3,787)
Free base

>  <CAS> (3,787)
627908-92-3

>  <URL> (3,787)
http://www.selleckchem.com/products/su14813.html

$$$$

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M  END
>  <Mol_ID> (3,788)
6907

>  <Formula> (3,788)
C28H36N4O6S2

>  <MolWeight> (3,788)
588.73864

>  <Cat> (3,788)
S0733

>  <Name> (3,788)
Tegatrabetan (BC-2059)

>  <Synonyms> (3,788)
N/A

>  <Target> (3,788)
Wnt/beta-catenin

>  <Form> (3,788)
Free base

>  <CAS> (3,788)
1227637-23-1

>  <URL> (3,788)
http://www.selleckchem.com/products/tegatrabetan.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,789)
6917

>  <Formula> (3,789)
C29H31ClFN5O5

>  <MolWeight> (3,789)
584.0383432

>  <Cat> (3,789)
S0872

>  <Name> (3,789)
ASTX-029

>  <Synonyms> (3,789)
N/A

>  <Target> (3,789)
ERK

>  <Form> (3,789)
Free base

>  <CAS> (3,789)
2095719-92-7

>  <URL> (3,789)
http://www.selleckchem.com/products/astx-029.html

$$$$

csChFnd80/01132616052D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,790)
6921

>  <Formula> (3,790)
C7H15Cl2N2O2P

>  <MolWeight> (3,790)
261.085961

>  <Cat> (3,790)
S1217

>  <Name> (3,790)
Cyclophosphamide

>  <Synonyms> (3,790)
NSC 26271,Endoxan, Cytoxan, Neosar, Procytox, Revimmune, Cytophosphane

>  <Target> (3,790)
DNA/RNA Synthesis

>  <Form> (3,790)
Free base

>  <CAS> (3,790)
50-18-0

>  <URL> (3,790)
http://www.selleckchem.com/products/Clafen.html

$$$$

csChFnd80/01132616052D

 29 30  0  0  0  0  0  0  0  0999 V2000
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 18 19  2  0  0  0  0
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 22 23  1  0  0  0  0
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 26 22  1  0  0  0  0
 20  3  1  1  0  0  0
 12 27  2  0  0  0  0
  9 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,791)
6922

>  <Formula> (3,791)
C21H30N2O6

>  <MolWeight> (3,791)
406.4727

>  <Cat> (3,791)
S1522

>  <Name> (3,791)
Tosedostat (CHR2797)

>  <Target> (3,791)
Aminopeptidase

>  <Form> (3,791)
Free base

>  <CAS> (3,791)
238750-77-1

>  <URL> (3,791)
http://www.selleckchem.com/products/CHR-2797(Tosedostat).html

$$$$

csChFnd80/01132616052D

 33 35  0  0  0  0  0  0  0  0999 V2000
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  7 12  1  0  0  0  0
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 15  8  1  0  0  0  0
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 21 17  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
 24 25  1  0  0  0  0
 25 22  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 10 29  2  0  0  0  0
  9 18  1  1  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 25 32  1  0  0  0  0
 25 33  1  0  0  0  0
M  END
>  <Mol_ID> (3,792)
6923

>  <Formula> (3,792)
C22H20F5N3O3

>  <MolWeight> (3,792)
469.404516

>  <Cat> (3,792)
S1575

>  <Name> (3,792)
RO4929097

>  <Synonyms> (3,792)
RG-4733

>  <Target> (3,792)
Beta Amyloid,Notch,Secretase

>  <Form> (3,792)
Free base

>  <CAS> (3,792)
847925-91-1

>  <URL> (3,792)
http://www.selleckchem.com/products/RO4929097.html

$$$$

csChFnd80/01132616052D

 27 31  0  0  0  0  0  0  0  0999 V2000
    7.0056    5.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9703    4.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1851    4.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1498    3.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3982    5.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527    5.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7573    3.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    4.4334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7220    2.0073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1802    6.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1145    1.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    7.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3629    4.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2109    7.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6867    0.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3643    1.6657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    8.6282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8226    0.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    4.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    5.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0823    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  2  0  0  0  0
  8 11  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11  1  1  0  0  0  0
 12 10  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 15  2  1  0  0  0  0
 16  9  2  0  0  0  0
 17 15  1  0  0  0  0
 18  5  2  0  0  0  0
 19 13  1  0  0  0  0
 20 12  2  0  0  0  0
 10 21  1  1  0  0  0
 22 19  1  0  0  0  0
 10 23  1  0  0  0  0
 24 16  1  0  0  0  0
 25 24  2  0  0  0  0
 26 19  2  0  0  0  0
 27 23  1  0  0  0  0
  6  8  2  0  0  0  0
  7  4  1  0  0  0  0
 12 17  1  0  0  0  0
 16 13  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (3,793)
6929

>  <Formula> (3,793)
C20H17N3O4

>  <MolWeight> (3,793)
363.36668

>  <Cat> (3,793)
S2653

>  <Name> (3,793)
9-amino-CPT (9-Aminocamptothecin)

>  <Synonyms> (3,793)
9-AC, Aminocamptothecin, 9-amino-20(S)-camptothecin

>  <Target> (3,793)
Topoisomerase

>  <Form> (3,793)
Free base

>  <CAS> (3,793)
91421-43-1

>  <URL> (3,793)
http://www.selleckchem.com/products/9-amino-cpt.html

$$$$

csChFnd80/01132616052D

 36 39  0  0  0  0  0  0  0  0999 V2000
   14.5235    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.9644    1.3719    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1635    8.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1472    4.2277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4319    6.3470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   12.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497   11.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    8.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    9.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    6.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621    6.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3515    3.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5719    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5396    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7601    2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 33  1  0  0  0  0
  2 35  1  0  0  0  0
  3 28  2  0  0  0  0
  4 10  1  0  0  0  0
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  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6 21  1  0  0  0  0
  6 28  1  0  0  0  0
  7 24  1  0  0  0  0
  7 27  2  0  0  0  0
  8 26  1  0  0  0  0
  8 29  1  0  0  0  0
  9 26  2  0  0  0  0
  9 27  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 18 19  3  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 25  2  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 28 32  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 36  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,794)
6930

>  <Formula> (3,794)
C27H28ClFN6O

>  <MolWeight> (3,794)
507.0022232

>  <Cat> (3,794)
S2733

>  <Name> (3,794)
AV-412 free base

>  <Synonyms> (3,794)
MP-412 free base

>  <Target> (3,794)
EGFR

>  <Form> (3,794)
Free base

>  <CAS> (3,794)
451492-95-8

>  <URL> (3,794)
http://www.selleckchem.com/products/av-412-free-base.html

$$$$

csChFnd80/01132616052D

 41 42  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    5.6547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3273    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    1.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6796    2.3899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2920    3.0899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6796    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4671    0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6695    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622    6.6344    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8722    7.6244    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373   10.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020   10.2170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5543    9.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920    9.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2543   11.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020   11.6170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    8.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2966    8.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5090    9.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2865    7.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5915    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9438    5.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    3.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
 14 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 18  1  0  0  0  0
 24 26  2  0  0  0  0
 23 27  1  6  0  0  0
  1 28  2  0  0  0  0
  3 29  1  6  0  0  0
 15 30  1  0  0  0  0
 19 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 10  9  1  0  0  0  0
 39 40  2  0  0  0  0
 35 39  1  0  0  0  0
 39 10  1  0  0  0  0
  3 41  1  0  0  0  0
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M  END
>  <Mol_ID> (3,795)
6935

>  <Formula> (3,795)
C24H36N4O6S2

>  <MolWeight> (3,795)
540.69584

>  <Cat> (3,795)
S3020

>  <Name> (3,795)
Romidepsin

>  <Synonyms> (3,795)
FK228, Depsipeptide, FR 901228, NSC 630176,

>  <Target> (3,795)
Apoptosis related,HDAC

>  <Form> (3,795)
Free base

>  <CAS> (3,795)
128517-07-7

>  <URL> (3,795)
http://www.selleckchem.com/products/Romidepsin-FK228.html

$$$$

csChFnd80/01132616052D

 48 50  0  0  0  0  0  0  0  0999 V2000
   11.7396   14.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7396   13.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9520   12.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1645   13.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1645   14.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9520   15.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3727   15.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5809   14.9541    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3727   17.0468    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.5809   16.3492    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5314   12.8565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3231   13.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5314   11.4613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3189   10.7613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3189    9.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5314    8.6613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7438    9.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7438   10.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5314    7.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8314    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6314    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9314    7.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6289    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9314    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 29  1  0  0  0  0
 31 36  1  0  0  0  0
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 11 12  1  1  0  0  0
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 43 44  2  0  0  0  0
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 40 47  1  0  0  0  0
 42 48  1  0  0  0  0
M  END
>  <Mol_ID> (3,796)
6942

>  <Formula> (3,796)
C32H42F3N5O6

>  <MolWeight> (3,796)
649.7009896

>  <Cat> (3,796)
S3494

>  <Name> (3,796)
Vicriviroc maleate

>  <Synonyms> (3,796)
SCH-417690 maleate, SCH-D maleate

>  <Target> (3,796)
CCR,HIV Protease

>  <Form> (3,796)
Maleate

>  <CAS> (3,796)
599179-03-0

>  <URL> (3,796)
http://www.selleckchem.com/products/vicriviroc-maleate.html

$$$$

csChFnd80/01132616052D

 33 35  0  0  0  0  0  0  0  0999 V2000
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  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
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  4 18  2  0  0  0  0
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  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
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 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 25  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  0  0  0  0
  7 31  1  0  0  0  0
M  END
>  <Mol_ID> (3,797)
6944

>  <Formula> (3,797)
C25H36Cl2N4O2

>  <MolWeight> (3,797)
495.48494

>  <Cat> (3,797)
S3520

>  <Name> (3,797)
AZ10606120 dihydrochloride

>  <Synonyms> (3,797)
AZ10606120 2HCl

>  <Target> (3,797)
P2 Receptor

>  <Form> (3,797)
Dihydrochloride

>  <CAS> (3,797)
607378-18-7

>  <URL> (3,797)
http://www.selleckchem.com/products/az10606120-dihydrochloride.html

$$$$

csChFnd80/01132616052D

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.0546    4.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
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  4  8  2  0  0  0  0
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  5 15  1  0  0  0  0
  5 17  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (3,798)
6945

>  <Formula> (3,798)
C16H19N5O

>  <MolWeight> (3,798)
297.35496

>  <Cat> (3,798)
S3522

>  <Name> (3,798)
2OH-BNPP1

>  <Synonyms> (3,798)
N/A

>  <Target> (3,798)
Serine/threonin kinase

>  <Form> (3,798)
Free base

>  <CAS> (3,798)
833481-73-5

>  <URL> (3,798)
http://www.selleckchem.com/products/2oh-bnpp1.html

$$$$

csChFnd80/01132616052D

 33 36  0  0  0  0  0  0  0  0999 V2000
    7.2727    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4852    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4852    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1225    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  2  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
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 18 11  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
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 28 23  1  0  0  0  0
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 24 30  1  0  0  0  0
  9 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (3,799)
6946

>  <Formula> (3,799)
C23H27FN6O3

>  <MolWeight> (3,799)
454.4972832

>  <Cat> (3,799)
S3523

>  <Name> (3,799)
AZD7507

>  <Target> (3,799)
CSF-1R

>  <Form> (3,799)
Free base

>  <CAS> (3,799)
1041852-85-0

>  <URL> (3,799)
http://www.selleckchem.com/products/azd7507.html

$$$$

csChFnd80/01132616052D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.8115    4.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    3.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    3.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    4.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    5.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    5.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    5.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    2.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    2.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    4.4802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    6.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0151    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3674    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0051    4.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7881    0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0005    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0005    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7881    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2088    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4143    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    6.5701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    6.8612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    5.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    4.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0342    3.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  3  0  0  0  0
  7 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27  7  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (3,800)
6947

>  <Formula> (3,800)
C24H24N4O

>  <MolWeight> (3,800)
384.47356

>  <Cat> (3,800)
S3576

>  <Name> (3,800)
TVB-3166

>  <Synonyms> (3,800)
N/A

>  <Target> (3,800)
Apoptosis related,Fatty Acid Synthase

>  <Form> (3,800)
Free base

>  <CAS> (3,800)
1533438-83-3

>  <URL> (3,800)
http://www.selleckchem.com/products/tvb-3166.html

$$$$

csChFnd80/01132616052D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688   10.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688   13.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  8 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
>  <Mol_ID> (3,801)
6949

>  <Formula> (3,801)
C19H20N4O

>  <MolWeight> (3,801)
320.3883

>  <Cat> (3,801)
S4455

>  <Name> (3,801)
iGOT1-01

>  <Synonyms> (3,801)
N/A

>  <Target> (3,801)
GOT

>  <Form> (3,801)
Free base

>  <CAS> (3,801)
882256-55-5

>  <URL> (3,801)
http://www.selleckchem.com/products/igot1-01.html

$$$$

csChFnd80/01132616052D

 22 24  0  0  0  0  0  0  0  0999 V2000
   12.2648    2.3140    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279    4.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7804    0.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5703    2.8761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3577    2.1759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5203    2.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279    2.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405    2.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398    0.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9498    0.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661    2.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1254    4.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9868    2.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1552    2.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4939    4.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0855    5.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7804    2.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1980    3.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 22  1  0  0  0  0
  2  8  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  2  0  0  0  0
M  END
>  <Mol_ID> (3,802)
6952

>  <Formula> (3,802)
C17H14N2O2S

>  <MolWeight> (3,802)
310.37026

>  <Cat> (3,802)
S4476

>  <Name> (3,802)
PCNA-I1

>  <Synonyms> (3,802)
N/A

>  <Target> (3,802)
Apoptosis related,Autophagy,DNA/RNA Synthesis

>  <Form> (3,802)
Free base

>  <CAS> (3,802)
444930-42-1

>  <URL> (3,802)
http://www.selleckchem.com/products/pcna-i1.html

$$$$

csChFnd80/01132616052D

 24 27  0  0  0  0  0  0  0  0999 V2000
    9.2242    4.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6242    4.8348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3242    3.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6241    2.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2240    2.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5239    3.6224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5607    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8397    1.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6935    3.3311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5241    1.1975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695    1.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3010    2.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1239    1.1975    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3010    0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695    0.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    2.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    2.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    0.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    2.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0521    1.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2695    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  7  4  1  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 16 17  1  0  0  0  0
 11 16  1  0  0  0  0
 10 13  1  0  0  0  0
  8 23  1  0  0  0  0
  7 24  1  0  0  0  0
M  END
>  <Mol_ID> (3,803)
6960

>  <Formula> (3,803)
C19H22N4S

>  <MolWeight> (3,803)
338.46978

>  <Cat> (3,803)
S6248

>  <Name> (3,803)
Fasnall

>  <Synonyms> (3,803)
N/A

>  <Target> (3,803)
Fatty Acid Synthase

>  <Form> (3,803)
Free base

>  <CAS> (3,803)
929978-58-5

>  <URL> (3,803)
http://www.selleckchem.com/products/fasnall.html

$$$$

csChFnd80/01132616052D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.3511    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5882    1.1667    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8120    5.0777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8120    2.8245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499    8.9055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.3511    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0623    4.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    5.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    3.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7172    7.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5 13  1  0  0  0  0
  5 22  2  0  0  0  0
  6 18  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,804)
6962

>  <Formula> (3,804)
C17H15Cl3N4

>  <MolWeight> (3,804)
381.6868

>  <Cat> (3,804)
S6594

>  <Name> (3,804)
Liarozole dihydrochloride

>  <Target> (3,804)
P450 (e.g. CYP17)

>  <Form> (3,804)
Dihydrochloride

>  <CAS> (3,804)
1883548-96-6

>  <URL> (3,804)
http://www.selleckchem.com/products/liarozole-dihydrochloride.html

$$$$

csChFnd80/01132616052D

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646502-53-6

>  <URL> (3,805)
http://www.selleckchem.com/products/vcmmae.html

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>  <Formula> (3,806)
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>  <MolWeight> (3,806)
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UNC2371

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>  <CAS> (3,806)
1429882-07-4

>  <URL> (3,806)
http://www.selleckchem.com/products/mrx-2843.html

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csChFnd80/01132616052D

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>  <Formula> (3,807)
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Free base

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2070015-22-2

>  <URL> (3,807)
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    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4703    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6825    4.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    4.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2576    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    4.8952    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8907    4.8955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0989    4.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0990    2.7981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3114    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5239    2.7981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5239    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3114    4.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7363    4.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7363    6.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5238    6.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3114    6.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5238    8.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3156    9.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1074    9.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8992   10.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7321    9.0908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7321   10.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9403   11.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9403   12.5787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1527   13.2787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1527   14.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9403   15.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7279   14.6787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7279   13.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1699    6.0672    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  3  0  0  0  0
 30 31  1  0  0  0  0
 28 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,808)
6981

>  <Formula> (3,808)
C30H28Cl2FN5O3

>  <MolWeight> (3,808)
596.4794232

>  <Cat> (3,808)
S6897

>  <Name> (3,808)
Epertinib hydrochloride

>  <Synonyms> (3,808)
Epertinib HCl, S-222611 hydrochloride, S-222611 HCl

>  <Target> (3,808)
EGFR,HER2

>  <Form> (3,808)
Hydrochloride

>  <CAS> (3,808)
2071195-74-7

>  <URL> (3,808)
http://www.selleckchem.com/products/epertinib-hydrochloride.html

$$$$

csChFnd80/01132616052D

 46 45  0  0  0  0  0  0  0  0999 V2000
   23.0355    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8224    3.5028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6091    4.2017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3958    3.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1826    4.2017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9771    3.5028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7640    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5506    3.5028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3375    4.2017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6978    3.5028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4847    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792    3.5028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0658    4.2017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527    3.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    4.2017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4262    3.5028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    6.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    7.7048    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172    8.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527    2.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4847    1.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4847    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6978    2.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4847    5.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5506    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7640    1.4057    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7640    5.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1826    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3958    6.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3958    7.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1826    8.4035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6091    8.4035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3958    2.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8224    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0355    1.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2489    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0355    5.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2489    3.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 17 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 25  2  0  0  0  0
 14 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 13 30  2  0  0  0  0
 10 31  2  0  0  0  0
  8 32  1  6  0  0  0
 32 33  1  0  0  0  0
  7 34  2  0  0  0  0
  5 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  4 40  2  0  0  0  0
  2 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
  1 45  2  0  0  0  0
  1 46  1  0  0  0  0
M  END
>  <Mol_ID> (3,809)
6984

>  <Formula> (3,809)
C26H42N6O12S2

>  <MolWeight> (3,809)
694.77468

>  <Cat> (3,809)
S6961

>  <Name> (3,809)
Foxy-5

>  <Synonyms> (3,809)
N/A

>  <Target> (3,809)
Wnt/beta-catenin

>  <Form> (3,809)
Free base

>  <CAS> (3,809)
881188-51-8

>  <URL> (3,809)
http://www.selleckchem.com/products/foxy5.html

$$$$

csChFnd80/01132616052D

 10 11  0  0  0  0  0  0  0  0999 V2000
    6.4315    2.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096    0.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8303    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137    3.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386    2.0976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3908    1.3963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8303    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6137    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7219    3.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  1  9  1  0  0  0  0
  6  2  1  6  0  0  0
  2 10  1  0  0  0  0
  7  3  1  1  0  0  0
  8  4  1  6  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (3,810)
6985

>  <Formula> (3,810)
C6H10O4

>  <MolWeight> (3,810)
146.1412

>  <Cat> (3,810)
S6984

>  <Name> (3,810)
Dianhydrogalactitol (VAL-083)

>  <Synonyms> (3,810)
Dianhydrodulcitol, Dulcitol Diepoxide

>  <Target> (3,810)
DNA alkylator

>  <Form> (3,810)
Free base

>  <CAS> (3,810)
23261-20-3

>  <URL> (3,810)
http://www.selleckchem.com/products/dianhydrogalactitol-val-083.html

$$$$

csChFnd80/01132616052D

 31 35  0  0  0  0  0  0  0  0999 V2000
    5.2303    3.9925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8093    3.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9555    1.8483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2344    1.2789    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
   15.6651    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5135    0.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8040    2.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1758    6.2199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9080    3.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8676    4.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3386    2.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551    3.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8676    6.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9462    2.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    4.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551    6.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    6.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2774    4.0469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3178    3.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8469    5.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5302    3.8101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.9367    2.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 15  1  0  0  0  0
 23  1  1  6  0  0  0
  2  3  1  0  0  0  0
 21  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  2  0  0  0  0
 22  8  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 18  9  1  1  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (3,811)
6990

>  <Formula> (3,811)
C21H25N5O4S

>  <MolWeight> (3,811)
443.5193

>  <Cat> (3,811)
S7109

>  <Name> (3,811)
Pevonedistat (MLN4924)

>  <Target> (3,811)
E1 Activating

>  <Form> (3,811)
Free base

>  <CAS> (3,811)
905579-51-3

>  <URL> (3,811)
http://www.selleckchem.com/products/mln-4924.html

$$$$

csChFnd80/01132616052D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 22 24  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (3,812)
6992

>  <Formula> (3,812)
C21H18ClFN6O2

>  <MolWeight> (3,812)
440.8580232

>  <Cat> (3,812)
S7554

>  <Name> (3,812)
Ravoxertinib (GDC-0994)

>  <Synonyms> (3,812)
N/A

>  <Target> (3,812)
ERK

>  <Form> (3,812)
Free base

>  <CAS> (3,812)
1453848-26-4

>  <URL> (3,812)
http://www.selleckchem.com/products/gdc-0994.html

$$$$

csChFnd80/01132616052D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,813)
6993

>  <Formula> (3,813)
C25H23F3N4O2

>  <MolWeight> (3,813)
468.4709296

>  <Cat> (3,813)
S8563

>  <Name> (3,813)
TVB-3664

>  <Synonyms> (3,813)
N/A

>  <Target> (3,813)
Fatty Acid Synthase

>  <Form> (3,813)
Free base

>  <CAS> (3,813)
2097262-58-1

>  <URL> (3,813)
http://www.selleckchem.com/products/tvb-3664.html

$$$$

csChFnd80/01132616052D

 28 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,814)
6995

>  <Formula> (3,814)
C20H21FN6O

>  <MolWeight> (3,814)
380.4187432

>  <Cat> (3,814)
S8636

>  <Name> (3,814)
Selitrectinib (LOXO-195)

>  <Synonyms> (3,814)
BAY 2731954

>  <Target> (3,814)
Trk receptor

>  <Form> (3,814)
Free base

>  <CAS> (3,814)
2097002-61-2

>  <URL> (3,814)
http://www.selleckchem.com/products/loxo-195.html

$$$$

csChFnd80/01132616052D

 38 43  0  0  0  0  0  0  0  0999 V2000
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1698055-85-4

>  <URL> (3,817)
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 36 32  2  0  0  0  0
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M  END
>  <Mol_ID> (3,819)
7000

>  <Formula> (3,819)
C27H32FN9O2

>  <MolWeight> (3,819)
533.6004832

>  <Cat> (3,819)
S8716

>  <Name> (3,819)
Pralsetinib (BLU-667)

>  <Synonyms> (3,819)
CS 3009, Gavreto

>  <Target> (3,819)
c-RET

>  <Form> (3,819)
Free base

>  <CAS> (3,819)
2097132-94-8

>  <URL> (3,819)
http://www.selleckchem.com/products/blu-667.html

$$$$

csChFnd80/01132616052D

 29 32  0  0  0  0  0  0  0  0999 V2000
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  2  8  1  0  0  0  0
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 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
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 14 17  1  0  0  0  0
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 23 18  1  0  0  0  0
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 25 26  1  0  0  0  0
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M  END
>  <Mol_ID> (3,820)
7001

>  <Formula> (3,820)
C21H26Cl2N4O2

>  <MolWeight> (3,820)
437.36274

>  <Cat> (3,820)
S8718

>  <Name> (3,820)
RMC-4550

>  <Synonyms> (3,820)
N/A

>  <Target> (3,820)
phosphatase

>  <Form> (3,820)
Free base

>  <CAS> (3,820)
2172651-73-7

>  <URL> (3,820)
http://www.selleckchem.com/products/rmc-4550.html

$$$$

csChFnd80/01132616052D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 13 15  2  0  0  0  0
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 15 16  1  0  0  0  0
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 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (3,821)
7002

>  <Formula> (3,821)
C15H11ClFN5

>  <MolWeight> (3,821)
315.7327432

>  <Cat> (3,821)
S8720

>  <Name> (3,821)
Imaradenant (AZD4635)

>  <Synonyms> (3,821)
HTL1071

>  <Target> (3,821)
Adenosine Receptor

>  <Form> (3,821)
Free base

>  <CAS> (3,821)
1321514-06-0

>  <URL> (3,821)
http://www.selleckchem.com/products/adz-4635.html

$$$$

csChFnd80/01132616052D

 30 32  0  0  0  0  0  0  0  0999 V2000
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 21 26  1  6  0  0  0
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M  END
>  <Mol_ID> (3,822)
7003

>  <Formula> (3,822)
C22H31ClN6O

>  <MolWeight> (3,822)
430.97414

>  <Cat> (3,822)
S8722

>  <Name> (3,822)
Samuraciclib hydrochloride (ICEC0942 hydrochloride)

>  <Synonyms> (3,822)
CT7001 hydrochloride

>  <Target> (3,822)
Apoptosis related,CDK

>  <Form> (3,822)
Hydrochloride

>  <CAS> (3,822)
1805789-54-1

>  <URL> (3,822)
http://www.selleckchem.com/products/icec0942-hydrochloride.html

$$$$

csChFnd80/01132616052D

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>  <URL> (3,823)
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>  <Formula> (3,824)
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>  <MolWeight> (3,824)
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>  <Name> (3,824)
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>  <Synonyms> (3,824)
N/A

>  <Target> (3,824)
SUMO

>  <Form> (3,824)
Free base

>  <CAS> (3,824)
1858276-04-6

>  <URL> (3,824)
http://www.selleckchem.com/products/tak-981.html

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>  <Formula> (3,825)
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>  <Synonyms> (3,825)
N/A

>  <Target> (3,825)
Ras

>  <Form> (3,825)
Free base

>  <CAS> (3,825)
2296729-00-3

>  <URL> (3,825)
http://www.selleckchem.com/products/amg510.html

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>  <Formula> (3,826)
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>  <Synonyms> (3,826)
N/A

>  <Target> (3,826)
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>  <Form> (3,826)
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>  <CAS> (3,826)
1978336-61-6

>  <URL> (3,826)
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$$$$

csChFnd80/01132616052D

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7011

>  <Formula> (3,827)
C21H23FN6O6S

>  <MolWeight> (3,827)
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S8849

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>  <Synonyms> (3,827)
N/A

>  <Target> (3,827)
E1 Activating

>  <Form> (3,827)
Free base

>  <CAS> (3,827)
1848959-10-3

>  <URL> (3,827)
http://www.selleckchem.com/products/tas4464.html

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csChFnd80/01132616052D

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7013

>  <Formula> (3,828)
C20H41Cl3N4O2

>  <MolWeight> (3,828)
475.92414

>  <Cat> (3,828)
S8858

>  <Name> (3,828)
GSK3368715 (EPZ019997) 3HCl

>  <Target> (3,828)
PRMT

>  <Form> (3,828)
Trihydrochloride

>  <CAS> (3,828)
2227587-26-8

>  <URL> (3,828)
http://www.selleckchem.com/products/gsk3368715.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (3,829)
7014

>  <Formula> (3,829)
C27H23F6NO6S

>  <MolWeight> (3,829)
603.5300392

>  <Cat> (3,829)
S8860

>  <Name> (3,829)
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>  <Synonyms> (3,829)
N/A

>  <Target> (3,829)
ROR

>  <Form> (3,829)
Free base

>  <CAS> (3,829)
2055536-64-4

>  <URL> (3,829)
http://www.selleckchem.com/products/cintirorgon-lyc-55716.html

$$$$

csChFnd80/01132616052D

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>  <Cat> (3,830)
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CXCR

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Free base

>  <CAS> (3,830)
956590-23-1

>  <URL> (3,830)
http://www.selleckchem.com/products/unbs5162.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,831)
7017

>  <Formula> (3,831)
C29H29Cl3FN3O4

>  <MolWeight> (3,831)
608.9156632

>  <Cat> (3,831)
S8881

>  <Name> (3,831)
DS-1001b (DS 1001)

>  <Synonyms> (3,831)
DS-1001

>  <Target> (3,831)
Dehydrogenase

>  <Form> (3,831)
Free base

>  <CAS> (3,831)
1898207-64-1

>  <URL> (3,831)
http://www.selleckchem.com/products/ds-1001b.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (3,832)
7018

>  <Formula> (3,832)
C32H35ClFN7O2

>  <MolWeight> (3,832)
604.1174032

>  <Cat> (3,832)
S8884

>  <Name> (3,832)
Adagrasib (MRTX849)

>  <Synonyms> (3,832)
N/A

>  <Target> (3,832)
Ras

>  <Form> (3,832)
Free base

>  <CAS> (3,832)
2326521-71-3

>  <URL> (3,832)
http://www.selleckchem.com/products/mrtx849.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,833)
7023

>  <Formula> (3,833)
C17H19N5OS

>  <MolWeight> (3,833)
341.43066

>  <Cat> (3,833)
S8925

>  <Name> (3,833)
Simurosertib

>  <Synonyms> (3,833)
TAK-931

>  <Target> (3,833)
CDK

>  <Form> (3,833)
Free base

>  <CAS> (3,833)
1330782-76-7

>  <URL> (3,833)
http://www.selleckchem.com/products/simurosertib.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,834)
7024

>  <Formula> (3,834)
C26H34ClN3O4

>  <MolWeight> (3,834)
488.01886

>  <Cat> (3,834)
S8926

>  <Name> (3,834)
Valemetostat (DS-3201)

>  <Synonyms> (3,834)
DS-3201b

>  <Target> (3,834)
EZH1/2

>  <Form> (3,834)
Free base

>  <CAS> (3,834)
1809336-39-7

>  <URL> (3,834)
http://www.selleckchem.com/products/valemetostat-ds-3201.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (3,835)
7025

>  <Formula> (3,835)
C32H47FN6O4S

>  <MolWeight> (3,835)
630.8167832

>  <Cat> (3,835)
S8934

>  <Name> (3,835)
VTP50469

>  <Synonyms> (3,835)
N/A

>  <Target> (3,835)
Histone Methyltransferase,MLL

>  <Form> (3,835)
Free base

>  <CAS> (3,835)
2169916-18-9

>  <URL> (3,835)
http://www.selleckchem.com/products/vtp50469.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,836)
7029

>  <Formula> (3,836)
C30H30F2N6O3

>  <MolWeight> (3,836)
560.5944064

>  <Cat> (3,836)
S8955

>  <Name> (3,836)
Sotorasib (AMG510) racemate

>  <Synonyms> (3,836)
N/A

>  <Target> (3,836)
Ras

>  <Form> (3,836)
Free base

>  <CAS> (3,836)
2252403-56-6

>  <URL> (3,836)
http://www.selleckchem.com/products/amg-510-racemate.html

$$$$

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M  END
>  <Mol_ID> (3,837)
7030

>  <Formula> (3,837)
C24H28F4N6

>  <MolWeight> (3,837)
476.5129328

>  <Cat> (3,837)
S8958

>  <Name> (3,837)
Camizestrant (AZD9833)

>  <Synonyms> (3,837)
N/A

>  <Target> (3,837)
Estrogen/progestogen Receptor

>  <Form> (3,837)
Free base

>  <CAS> (3,837)
2222844-89-3

>  <URL> (3,837)
http://www.selleckchem.com/products/azd9833.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,838)
7036

>  <Formula> (3,838)
C18H24ClN7OS

>  <MolWeight> (3,838)
421.94746

>  <Cat> (3,838)
S8987

>  <Name> (3,838)
TNO155

>  <Synonyms> (3,838)
N/A

>  <Target> (3,838)
phosphatase

>  <Form> (3,838)
Free base

>  <CAS> (3,838)
1801765-04-7

>  <URL> (3,838)
http://www.selleckchem.com/products/tno155.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,839)
7037

>  <Formula> (3,839)
C25H26FN3O7S

>  <MolWeight> (3,839)
531.5532432

>  <Cat> (3,839)
S8999

>  <Name> (3,839)
Exatecan Mesylate

>  <Synonyms> (3,839)
DX-8951 Mesylate

>  <Target> (3,839)
Topoisomerase

>  <Form> (3,839)
Mesylate

>  <CAS> (3,839)
169869-90-3

>  <URL> (3,839)
http://www.selleckchem.com/products/exatecan-mesylate.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (3,840)
7040

>  <Formula> (3,840)
C34H36F3NO13

>  <MolWeight> (3,840)
723.6437496

>  <Cat> (3,840)
S9522

>  <Name> (3,840)
Valrubicin

>  <Synonyms> (3,840)
AD-32

>  <Target> (3,840)
PKC

>  <Form> (3,840)
Free base

>  <CAS> (3,840)
56124-62-0

>  <URL> (3,840)
http://www.selleckchem.com/products/valrubicin.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,841)
7041

>  <Formula> (3,841)
C23H22N8O

>  <MolWeight> (3,841)
426.47378

>  <Cat> (3,841)
S9608

>  <Name> (3,841)
Etrumadenant (AB928)

>  <Synonyms> (3,841)
A2aR/A2bR antagonist-1

>  <Target> (3,841)
Adenosine Receptor

>  <Form> (3,841)
Free base

>  <CAS> (3,841)
2239273-34-6

>  <URL> (3,841)
http://www.selleckchem.com/products/ab928.html

$$$$

csChFnd80/01132616052D

 36 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,842)
7043

>  <Formula> (3,842)
C30H40Cl2N2O2

>  <MolWeight> (3,842)
531.5568

>  <Cat> (3,842)
S9629

>  <Name> (3,842)
Elacestrant (RAD1901) Dihydrochloride

>  <Synonyms> (3,842)
N/A

>  <Target> (3,842)
Estrogen/progestogen Receptor

>  <Form> (3,842)
Dihydrochloride

>  <CAS> (3,842)
1349723-93-8

>  <URL> (3,842)
http://www.selleckchem.com/products/elacestrant.html

$$$$

csChFnd80/01132616052D

 24 27  0  0  0  0  0  0  0  0999 V2000
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 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (3,843)
7044

>  <Formula> (3,843)
C20H23N3O

>  <MolWeight> (3,843)
321.41612

>  <Cat> (3,843)
S9638

>  <Name> (3,843)
BRD0705

>  <Synonyms> (3,843)
N/A

>  <Target> (3,843)
GSK-3

>  <Form> (3,843)
Free base

>  <CAS> (3,843)
2056261-41-5

>  <URL> (3,843)
http://www.selleckchem.com/products/brd0705.html

$$$$

csChFnd80/01132616052D

 24 26  0  0  0  0  0  0  0  0999 V2000
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 11  7  2  0  0  0  0
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M  END
>  <Mol_ID> (3,844)
7046

>  <Formula> (3,844)
C16H14FN5O2

>  <MolWeight> (3,844)
327.3130632

>  <Cat> (3,844)
S9650

>  <Name> (3,844)
LY3143921 hydrate

>  <Synonyms> (3,844)
N/A

>  <Target> (3,844)
CDK

>  <Form> (3,844)
Hydrate

>  <CAS> (3,844)
1627696-53-0

>  <URL> (3,844)
http://www.selleckchem.com/products/ly3143921-hydrate.html

$$$$

csChFnd80/01132616052D

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>  <Synonyms> (3,845)
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>  <Target> (3,845)
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>  <Form> (3,845)
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>  <CAS> (3,845)
1800340-40-2

>  <URL> (3,845)
http://www.selleckchem.com/products/bms-986158.html

$$$$

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>  <CAS> (3,846)
195514-63-7

>  <URL> (3,846)
http://www.selleckchem.com/products/rimiducid-ap1903.html

$$$$

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>  <Mol_ID> (3,847)
7054

>  <Formula> (3,847)
C22H21F4N5O3

>  <MolWeight> (3,847)
479.4274528

>  <Cat> (3,847)
S9825

>  <Name> (3,847)
Pirtobrutinib (LOXO-305)

>  <Synonyms> (3,847)
LY 3527727, RXC-005

>  <Target> (3,847)
BTK

>  <Form> (3,847)
Free base

>  <CAS> (3,847)
2101700-15-4

>  <URL> (3,847)
http://www.selleckchem.com/products/pirtobrutinib-loxo-305.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (3,848)
7058

>  <Formula> (3,848)
C15H18N4O2

>  <MolWeight> (3,848)
286.32902

>  <Cat> (3,848)
S9867

>  <Name> (3,848)
LY-3475070

>  <Synonyms> (3,848)
N/A

>  <Target> (3,848)
CD markers

>  <Form> (3,848)
Free base

>  <CAS> (3,848)
2375815-63-5

>  <URL> (3,848)
http://www.selleckchem.com/products/ly-3475070.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (3,849)
7061

>  <Formula> (3,849)
C16H27Cl2N5

>  <MolWeight> (3,849)
360.32508

>  <Cat> (3,849)
S9901

>  <Name> (3,849)
KB-0742 Dihydrochloride

>  <Synonyms> (3,849)
N/A

>  <Target> (3,849)
CDK

>  <Form> (3,849)
Dihydrochloride

>  <CAS> (3,849)
2416874-75-2

>  <URL> (3,849)
http://www.selleckchem.com/products/kb-0742-dihydrochloride.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (3,850)
7063

>  <Formula> (3,850)
C45H48ClN7O8S

>  <MolWeight> (3,850)
882.42272

>  <Cat> (3,850)
S9970

>  <Name> (3,850)
APG-2575 (lisaftoclax)

>  <Target> (3,850)
Bcl-2

>  <Form> (3,850)
Free base

>  <CAS> (3,850)
2180923-05-9

>  <URL> (3,850)
http://www.selleckchem.com/products/apg-2575-lisaftoclax.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (3,851)
7076

>  <Formula> (3,851)
C29H25FN4O5

>  <MolWeight> (3,851)
528.5310032

>  <Cat> (3,851)
E0142

>  <Name> (3,851)
XL092

>  <Synonyms> (3,851)
JUN04542

>  <Target> (3,851)
Axl,c-Met,Mertk,VEGFR

>  <Form> (3,851)
Free base

>  <CAS> (3,851)
2367004-54-2

>  <URL> (3,851)
http://www.selleckchem.com/products/xl092.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,852)
7078

>  <Formula> (3,852)
C20H20N4O6S

>  <MolWeight> (3,852)
444.461

>  <Cat> (3,852)
E0146

>  <Name> (3,852)
PF-9363 (CTx-648)

>  <Synonyms> (3,852)
N/A

>  <Target> (3,852)
Histone Acetyltransferase

>  <Form> (3,852)
Free base

>  <CAS> (3,852)
2569009-58-9

>  <URL> (3,852)
http://www.selleckchem.com/products/pf-9363-ctx-648.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (3,853)
7086

>  <Formula> (3,853)
C16H9BrF6N6O

>  <MolWeight> (3,853)
495.1766792

>  <Cat> (3,853)
E0369

>  <Name> (3,853)
Endovion (NS 3728)

>  <Synonyms> (3,853)
SCO-101

>  <Target> (3,853)
VRAC

>  <Form> (3,853)
Free base

>  <CAS> (3,853)
265646-85-3

>  <URL> (3,853)
http://www.selleckchem.com/products/endovion-ns-3728.html

$$$$

csChFnd80/01132616052D

 30 32  0  0  0  0  0  0  0  0999 V2000
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Free base

>  <CAS> (3,854)
695207-56-8

>  <URL> (3,854)
http://www.selleckchem.com/products/bc-li-0186.html

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>  <Target> (3,855)
NOS

>  <Form> (3,855)
Free base

>  <CAS> (3,855)
308277-46-5

>  <URL> (3,855)
http://www.selleckchem.com/products/zlc002.html

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7091

>  <Formula> (3,856)
C33H38N8O4S

>  <MolWeight> (3,856)
642.77102

>  <Cat> (3,856)
E0499

>  <Name> (3,856)
4SC-203

>  <Synonyms> (3,856)
SC 71710

>  <Target> (3,856)
VEGFR

>  <Form> (3,856)
Free base

>  <CAS> (3,856)
895533-09-2

>  <URL> (3,856)
http://www.selleckchem.com/products/4sc-203.html

$$$$

csChFnd80/01132616052D

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7092

>  <Formula> (3,857)
C27H21N3O3

>  <MolWeight> (3,857)
435.47394

>  <Cat> (3,857)
E0616

>  <Name> (3,857)
Chiauranib

>  <Synonyms> (3,857)
CS2164

>  <Target> (3,857)
Aurora Kinase,c-Kit,CSF-1R,PDGFR,VEGFR

>  <Form> (3,857)
Free base

>  <CAS> (3,857)
1256349-48-0

>  <URL> (3,857)
http://www.selleckchem.com/products/chiauranib.html

$$$$

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M  END
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>  <Cat> (3,858)
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Zn-C3

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Wee1

>  <Form> (3,858)
Free base

>  <CAS> (3,858)
2376146-48-2

>  <URL> (3,858)
http://www.selleckchem.com/products/zn-c3.html

$$$$

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>  <Synonyms> (3,859)
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>  <Target> (3,859)
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>  <Form> (3,859)
Free base

>  <CAS> (3,859)
10122-45-9

>  <URL> (3,859)
http://www.selleckchem.com/products/zzw-115.html

$$$$

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>  <Formula> (3,860)
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>  <MolWeight> (3,860)
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>  <Cat> (3,860)
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>  <Name> (3,860)
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>  <Synonyms> (3,860)
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>  <Target> (3,860)
Glucocorticoid Receptor

>  <Form> (3,860)
Free base

>  <CAS> (3,860)
1496510-51-0

>  <URL> (3,860)
http://www.selleckchem.com/products/relacorilant.html

$$$$

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1693734-80-3

>  <URL> (3,869)
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30195-30-3

>  <URL> (3,871)
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>  <Target> (3,872)
Others

>  <Form> (3,872)
Free base

>  <CAS> (3,872)
35954-65-5

>  <URL> (3,872)
http://www.selleckchem.com/products/fr054.html

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7136

>  <Formula> (3,873)
C34H43N7O2

>  <MolWeight> (3,873)
581.75092

>  <Cat> (3,873)
E2397

>  <Name> (3,873)
hVEGF-IN-1

>  <Target> (3,873)
VEGFR

>  <Form> (3,873)
Free base

>  <CAS> (3,873)
1637443-98-1

>  <URL> (3,873)
http://www.selleckchem.com/products/hvegf-in-1.html

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csChFnd80/01132616052D

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>  <Mol_ID> (3,874)
7137

>  <Formula> (3,874)
C26H27N3O

>  <MolWeight> (3,874)
397.51208

>  <Cat> (3,874)
E2398

>  <Name> (3,874)
STAT5-IN-2

>  <Target> (3,874)
STAT

>  <Form> (3,874)
Free base

>  <CAS> (3,874)
2111834-61-6

>  <URL> (3,874)
http://www.selleckchem.com/products/stat5-in-2.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (3,875)
7138

>  <Formula> (3,875)
C18H19ClFN7

>  <MolWeight> (3,875)
387.8417632

>  <Cat> (3,875)
E2399

>  <Name> (3,875)
Falnidamol

>  <Synonyms> (3,875)
BIBX1382

>  <Target> (3,875)
EGFR,p38 MAPK

>  <Form> (3,875)
Free base

>  <CAS> (3,875)
196612-93-8

>  <URL> (3,875)
http://www.selleckchem.com/products/falnidamol.html

$$$$

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>  <Mol_ID> (3,880)
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>  <Formula> (3,880)
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>  <MolWeight> (3,880)
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>  <Cat> (3,880)
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>  <Name> (3,880)
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>  <Form> (3,880)
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>  <CAS> (3,880)
784210-88-4

>  <URL> (3,880)
http://www.selleckchem.com/products/rgb-286638-free-base.html

$$$$

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7165

>  <Formula> (3,881)
C74H99ClN14O16R

>  <MolWeight> (3,881)
1476.11506

>  <Cat> (3,881)
P1005

>  <Name> (3,881)
Abarelix Acetate

>  <Synonyms> (3,881)
Ac-D-2-Nal-D-4-Cl-Phe-D-3-Pal-Ser-N-Me-Tyr-D-Asn-Leu-Lys(ipr)-Pro-D-Ala-NH2

>  <Target> (3,881)
Others

>  <Form> (3,881)
Acetate

>  <CAS> (3,881)
785804-17-3

>  <URL> (3,881)
http://www.selleckchem.com/peptide/abarelix-acetate.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,882)
7171

>  <Formula> (3,882)
C82H108ClN17O14

>  <MolWeight> (3,882)
1591.29342

>  <Cat> (3,882)
P1144

>  <Name> (3,882)
Antide

>  <Synonyms> (3,882)
Iturelix

>  <Target> (3,882)
Apoptosis related,GNRH Receptor

>  <Form> (3,882)
Free base

>  <CAS> (3,882)
112568-12-4

>  <URL> (3,882)
http://www.selleckchem.com/products/antide.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,883)
7184

>  <Formula> (3,883)
C22H16Cl3N7O6

>  <MolWeight> (3,883)
580.76474

>  <Cat> (3,883)
S2975

>  <Name> (3,883)
CarboxyaMidotriazole orotate

>  <Synonyms> (3,883)
L-651582 Orotate, CAI Orotate

>  <Target> (3,883)
Calcium Channel

>  <Form> (3,883)
Orotate

>  <CAS> (3,883)
187739-60-2

>  <URL> (3,883)
http://www.selleckchem.com/products/carboxyamidotriazole-orotate.html

$$$$

csChFnd80/01132616052D

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Melengestrol Acetate

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CYP450

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Acetate

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2919-66-6

>  <URL> (3,885)
http://www.selleckchem.com/products/melengestrol-acetate.html

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Free base

>  <CAS> (3,886)
2504235-67-8

>  <URL> (3,886)
https://www.selleckchem.com/products/cft7455.html

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phosphatase

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M  END
>  <Mol_ID> (3,888)
7208

>  <Formula> (3,888)
C20H13ClF2N4O4S

>  <MolWeight> (3,888)
478.8564264

>  <Cat> (3,888)
E2375

>  <Name> (3,888)
PI3K/mTOR Inhibitor-2

>  <Target> (3,888)
mTOR,PI3K

>  <Form> (3,888)
Free base

>  <CAS> (3,888)
1848242-58-9

>  <URL> (3,888)
https://www.selleckchem.com/products/pi3k-mtor-inhibitor-2.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (3,889)
7209

>  <Formula> (3,889)
C17H19Cl2N5O4S

>  <MolWeight> (3,889)
460.33486

>  <Cat> (3,889)
E2404

>  <Name> (3,889)
NVP-LCQ195

>  <Synonyms> (3,889)
LCQ-195, AT9311

>  <Target> (3,889)
CDK

>  <Form> (3,889)
Free base

>  <CAS> (3,889)
902156-99-4

>  <URL> (3,889)
https://www.selleckchem.com/products/nvp-lcq195.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (3,890)
7222

>  <Formula> (3,890)
C25H27N5O4S

>  <MolWeight> (3,890)
493.57798

>  <Cat> (3,890)
S2221

>  <Name> (3,890)
Apatinib (YN968D1)?mesylate

>  <Synonyms> (3,890)
YN968D1, Rivoceranib

>  <Target> (3,890)
VEGFR

>  <Form> (3,890)
Mesylate

>  <CAS> (3,890)
1218779-75-9

>  <URL> (3,890)
http://www.selleckchem.com/products/Apatinib-YN968D1.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (3,891)
7225

>  <Formula> (3,891)
C17H20N4O2S

>  <MolWeight> (3,891)
344.4313

>  <Cat> (3,891)
E0305

>  <Name> (3,891)
UNC 3230

>  <Target> (3,891)
Others

>  <Form> (3,891)
Free Base

>  <CAS> (3,891)
1031602-63-7

>  <URL> (3,891)
https://www.selleckchem.com/products/unc-3230.html

$$$$

csChFnd80/01132616052D

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>  <MolWeight> (3,892)
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>  <Cat> (3,892)
E1469

>  <Name> (3,892)
ITF3756

>  <Target> (3,892)
HDAC6?selective inhibitors

>  <Form> (3,892)
free base

>  <CAS> (3,892)
2247608-27-9

>  <URL> (3,892)
https://www.selleckchem.com/products/itf3756.html

$$$$

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>  <Mol_ID> (3,893)
7231

>  <Formula> (3,893)
C30H30ClFN6O2

>  <MolWeight> (3,893)
561.0496032

>  <Cat> (3,893)
E1478

>  <Name> (3,893)
BDTX-1535

>  <Synonyms> (3,893)
EGFR-IN-76

>  <Target> (3,893)
EGFR

>  <Form> (3,893)
free base

>  <CAS> (3,893)
2607829-38-7

>  <URL> (3,893)
https://www.selleckchem.com/products/bdtx-1535.html

$$$$

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>  <Mol_ID> (3,894)
7234

>  <Formula> (3,894)
C28H36ClN3O5S

>  <MolWeight> (3,894)
562.12054

>  <Cat> (3,894)
E1497

>  <Name> (3,894)
Tulmimetostat

>  <Synonyms> (3,894)
CPI-0209

>  <Target> (3,894)
EZH1/2

>  <Form> (3,894)
Chloride 

>  <CAS> (3,894)
2567686-02-4

>  <URL> (3,894)
https://www.selleckchem.com/products/tulmimetostat.html

$$$$

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>  <MolWeight> (3,895)
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ATM/ATR

>  <Form> (3,895)
free base

>  <CAS> (3,895)
1360628-91-6

>  <URL> (3,895)
https://www.selleckchem.com/products/m3541.html

$$$$

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  1 13  1  0  0  0  0
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  3  6  1  0  0  0  0
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  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
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 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (3,900)
7247

>  <Formula> (3,900)
C18H17F3N4O2S

>  <MolWeight> (3,900)
410.4133896

>  <Cat> (3,900)
E1598

>  <Name> (3,900)
VT103

>  <Target> (3,900)
TEAD

>  <Form> (3,900)
free base

>  <CAS> (3,900)
2290608-13-6

>  <URL> (3,900)
https://www.selleckchem.com/products/vt103.html

$$$$

csChFnd80/01132616052D

 24 26  0  0  1  0  0  0  0  0999 V2000
    0.7364    5.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  2  1  1  0  0  0
  3  4  1  0  0  0  0
 15  3  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7 17  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  6  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  1  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 24  1  1  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 16 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,901)
7249

>  <Formula> (3,901)
C17H27NO3

>  <MolWeight> (3,901)
293.40118

>  <Cat> (3,901)
E1603

>  <Name> (3,901)
ACT001(DMAMCL)

>  <Synonyms> (3,901)
DMAMCL, dimethylaminomicheliolide

>  <Target> (3,901)
PAI-1

>  <Form> (3,901)
free base

>  <CAS> (3,901)
1403357-81-2

>  <URL> (3,901)
https://www.selleckchem.com/products/act001-dmamcl.html

$$$$

csChFnd80/01132616052D

 22 23  0  0  0  0  0  0  0  0999 V2000
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   12.1244    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (3,902)
7250

>  <Formula> (3,902)
C13H12ClN7O

>  <MolWeight> (3,902)
317.73368

>  <Cat> (3,902)
E1605

>  <Name> (3,902)
Avotaciclib trihydrochloride

>  <Synonyms> (3,902)
BEY1107 trihydrochloride

>  <Target> (3,902)
CDK

>  <Form> (3,902)
Trihydrochloride

>  <CAS> (3,902)
1983984-01-5

>  <URL> (3,902)
https://www.selleckchem.com/products/avotaciclib-trihydrochloride.html

$$$$

csChFnd80/01132616052D

 37 40  0  0  1  0  0  0  0  0999 V2000
    6.0622    9.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4248    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    8.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9449    5.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7678    4.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9004    5.6657    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.5907    3.7101    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.6352    4.0199    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 28 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 35 37  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (3,903)
7253

>  <Formula> (3,903)
C26H34F3N5O3

>  <MolWeight> (3,903)
521.5750696

>  <Cat> (3,903)
E1649

>  <Name> (3,903)
Exarafenib

>  <Synonyms> (3,903)
KIN-002787, KIN-2787, RAF/KIN_2787

>  <Target> (3,903)
Raf

>  <Form> (3,903)
free base

>  <CAS> (3,903)
2639957-39-2

>  <URL> (3,903)
https://www.selleckchem.com/products/exarafenib.html

$$$$

csChFnd80/01132616052D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 27 29  1  0  0  0  0
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M  END
>  <Mol_ID> (3,904)
7254

>  <Formula> (3,904)
C21H26N2O5S

>  <MolWeight> (3,904)
418.50654

>  <Cat> (3,904)
E1650

>  <Name> (3,904)
Opevesostat (ODM208)

>  <Target> (3,904)
P450 (e.g. CYP17)

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1639009-81-6

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1989620-03-2

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2732902-08-6

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CSF-1R

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2253123-16-7

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Itacnosertib (TP-0184)

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TP-0184

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ALK

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free base

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1628870-27-8

>  <URL> (3,913)
https://www.selleckchem.com/products/itacnosertib.html

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7271

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E1733

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PBIT

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Histone Demethylase

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free base

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2514-30-9

>  <URL> (3,914)
https://www.selleckchem.com/products/pbit.html

$$$$

csChFnd80/01132616052D

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E1735

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PK11007

>  <Target> (3,915)
p53

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free base

>  <CAS> (3,915)
874146-69-7

>  <URL> (3,915)
https://www.selleckchem.com/products/pk11007.html

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csChFnd80/01132616052D

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>  <Formula> (3,916)
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>  <MolWeight> (3,916)
380.35084

>  <Cat> (3,916)
E1739

>  <Name> (3,916)
MST-312

>  <Synonyms> (3,916)
Telomerase Inhibitor IX

>  <Target> (3,916)
Telomerase

>  <Form> (3,916)
free base

>  <CAS> (3,916)
368449-04-1

>  <URL> (3,916)
https://www.selleckchem.com/products/mst-312.html

$$$$

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M  END
>  <Mol_ID> (3,917)
7275

>  <Formula> (3,917)
C26H27N5O2

>  <MolWeight> (3,917)
441.52488

>  <Cat> (3,917)
E1742

>  <Name> (3,917)
Reversan

>  <Synonyms> (3,917)
CBLC4H10

>  <Target> (3,917)
P-gp

>  <Form> (3,917)
free base

>  <CAS> (3,917)
313397-13-6

>  <URL> (3,917)
https://www.selleckchem.com/products/reversan.html

$$$$

csChFnd80/01132616052D

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 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (3,918)
7282

>  <Formula> (3,918)
C13H8Cl2N2OS

>  <MolWeight> (3,918)
311.18642

>  <Cat> (3,918)
E1812

>  <Name> (3,918)
N6F11

>  <Target> (3,918)
Ferroptosis

>  <Form> (3,918)
free base

>  <CAS> (3,918)
851398-76-0

>  <URL> (3,918)
https://www.selleckchem.com/products/n6f11.html

$$$$

csChFnd80/01132616052D

 14 15  0  0  0  0  0  0  0  0999 V2000
    6.6098    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,919)
7313

>  <Formula> (3,919)
C6H5N5O3

>  <MolWeight> (3,919)
195.1356

>  <Cat> (3,919)
E4467

>  <Name> (3,919)
Temozolomide Acid

>  <Target> (3,919)
Others

>  <Form> (3,919)
free base

>  <CAS> (3,919)
113942-30-6

>  <URL> (3,919)
https://www.selleckchem.com/products/temozolomide-acid.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,920)
7317

>  <Formula> (3,920)
C26H34Cl2N7O7P

>  <MolWeight> (3,920)
658.470621

>  <Cat> (3,920)
E4474

>  <Name> (3,920)
Infigratinib Phosphate

>  <Synonyms> (3,920)
NVP-BGJ398 phosphate

>  <Target> (3,920)
FGFR

>  <Form> (3,920)
Phosphate 

>  <CAS> (3,920)
1310746-10-1

>  <URL> (3,920)
https://www.selleckchem.com/products/infigratinib-phosphate.html

$$$$

csChFnd80/01132616052D

 31 35  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,921)
7318

>  <Formula> (3,921)
C24H28FN3O

>  <MolWeight> (3,921)
393.4970232

>  <Cat> (3,921)
E4477

>  <Name> (3,921)
Lumateperone

>  <Synonyms> (3,921)
ITI-007

>  <Target> (3,921)
5-HT Receptor

>  <Form> (3,921)
free base

>  <CAS> (3,921)
313368-91-1

>  <URL> (3,921)
https://www.selleckchem.com/products/lumateperone.html

$$$$

csChFnd80/01132616052D

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M  CFW   1 B_NG_STER 3
M  END
>  <Mol_ID> (3,922)
7321

>  <Formula> (3,922)
C20H19N7O

>  <MolWeight> (3,922)
373.41116

>  <Cat> (3,922)
S0987

>  <Name> (3,922)
MYCMI-6

>  <Synonyms> (3,922)
NSC354961

>  <Target> (3,922)
Myc

>  <Form> (3,922)
free base

>  <CAS> (3,922)
681282-09-7

>  <URL> (3,922)
https://www.selleckchem.com/products/mycmi-6.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,923)
7324

>  <Formula> (3,923)
C31H38F2N8O

>  <MolWeight> (3,923)
576.6832264

>  <Cat> (3,923)
S3575

>  <Name> (3,923)
Zandelisib

>  <Synonyms> (3,923)
ME-401; PWT-143

>  <Target> (3,923)
PI3K

>  <Form> (3,923)
free base

>  <CAS> (3,923)
1401436-95-0

>  <URL> (3,923)
https://www.selleckchem.com/products/zandelisib.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,924)
7329

>  <Formula> (3,924)
C27H34ClN7OS

>  <MolWeight> (3,924)
540.12316

>  <Cat> (3,924)
S8545

>  <Name> (3,924)
TEN-010 (RG6146,Ro-6870810,(S)-JQ-35)

>  <Synonyms> (3,924)
RG6146, Ro-6870810, (S)-JQ-35

>  <Target> (3,924)
Epigenetic Reader Domain

>  <Form> (3,924)
chloride

>  <CAS> (3,924)
1349719-98-7

>  <URL> (3,924)
https://www.selleckchem.com/products/ten-010.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,925)
7330

>  <Formula> (3,925)
C27H25ClN6

>  <MolWeight> (3,925)
468.9806

>  <Cat> (3,925)
S8617

>  <Name> (3,925)
Acriflavine

>  <Target> (3,925)
HIF

>  <Form> (3,925)
chloride

>  <CAS> (3,925)
8048-52-0

>  <URL> (3,925)
https://www.selleckchem.com/products/acriflavine.html

$$$$
Trazodone hydrochloride.cdx
csChFnd80/01132616052D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5268    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.9341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1698    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    2.4051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0372    3.3264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5066    2.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2066    3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5066    4.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    4.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4599    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2181    0.8817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 18 26  2  0  0  0  0
M  END
>  <Mol_ID> (3,926)
7400

>  <Formula> (3,926)
C19H23Cl2N5O

>  <MolWeight> (3,926)
408.32482

>  <Cat> (3,926)
S2582

>  <Name> (3,926)
Trazodone HCl

>  <Synonyms> (3,926)
AF-1161, KB-831

>  <Target> (3,926)
5-HT Receptor

>  <Form> (3,926)
Hydrochloride

>  <CAS> (3,926)
25332-39-2

>  <URL> (3,926)
http://selleckchem.com/products/trazodone-hydrochloride-desyrel.html

$$$$
Disodium Cromoglycate.cdx
csChFnd80/01132616052D

 36 37  0  0  0  0  0  0  0  0999 V2000
    3.6289   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3854    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2620    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5703    6.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.1703    6.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 30 31  2  0  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (3,927)
7401

>  <Formula> (3,927)
C23H14Na2O11

>  <MolWeight> (3,927)
512.3302

>  <Cat> (3,927)
S1911

>  <Name> (3,927)
Disodium Cromoglycate

>  <Synonyms> (3,927)
Gynazole ,FPL 670 (Cromolyn) Disodium,Cromolyn sodium

>  <Target> (3,927)
Calcium Channel

>  <Form> (3,927)
Disodium Salt

>  <CAS> (3,927)
15826-37-6

>  <URL> (3,927)
http://selleckchem.com/products/disodium-Cromoglycate.html

$$$$
Flubendazole.cdx
csChFnd80/01132616052D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5573    2.5628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9496    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5190    3.6954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6472    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0423    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  4 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  4  1  0  0  0  0
  7 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,928)
7403

>  <Formula> (3,928)
C16H12FN3O3

>  <MolWeight> (3,928)
313.2831832

>  <Cat> (3,928)
S1837

>  <Name> (3,928)
Flubendazole

>  <Synonyms> (3,928)
Flumoxanal, NSC 313680

>  <Target> (3,928)
Autophagy,Parasite

>  <Form> (3,928)
free base

>  <CAS> (3,928)
31430-15-6

>  <URL> (3,928)
http://selleckchem.com/products/flubendazole-flutelmium.html

$$$$
Clindamycin phosphate.cdx
csChFnd80/01132616052D

 31 32  0  0  0  0  0  0  0  0999 V2000
    4.0034    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0034    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2158    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4282    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4282    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2158    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6407    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6407    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8531    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0655    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8531    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2738    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5527    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4895    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7895    4.4810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4201    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158    6.2951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3570    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0076    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8428    0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7445    5.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3119    7.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    4.8976    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  9 11  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  6  0  0  0
 15 13  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
  2 20  1  6  0  0  0
  1 21  1  1  0  0  0
  6 22  1  1  0  0  0
 18 23  1  1  0  0  0
 22 24  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (3,929)
7406

>  <Formula> (3,929)
C18H34ClN2O8PS

>  <MolWeight> (3,929)
504.962921

>  <Cat> (3,929)
S2048

>  <Name> (3,929)
Clindamycin Phosphate

>  <Synonyms> (3,929)
NSC 618653

>  <Target> (3,929)
Antibiotics

>  <Form> (3,929)
free base

>  <CAS> (3,929)
24729-96-2

>  <URL> (3,929)
http://selleckchem.com/products/clindamycin-phosphate.html

$$$$
Lornoxicam.cdx
csChFnd80/01132616052D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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>  <Formula> (3,930)
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>  <MolWeight> (3,930)
371.8192

>  <Cat> (3,930)
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>  <Name> (3,930)
Lornoxicam

>  <Synonyms> (3,930)
Chlortenoxicam

>  <Target> (3,930)
COX

>  <Form> (3,930)
free base

>  <CAS> (3,930)
70374-39-9

>  <URL> (3,930)
http://selleckchem.com/products/lornoxicam-xefo.html

$$$$
CCT137690.cdx
csChFnd80/01132616052D

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>  <Formula> (3,931)
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>  <MolWeight> (3,931)
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>  <Cat> (3,931)
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>  <Name> (3,931)
CCT137690

>  <Synonyms> (3,931)
N/A

>  <Target> (3,931)
Aurora Kinase

>  <Form> (3,931)
Free Base

>  <CAS> (3,931)
1095382-05-0

>  <URL> (3,931)
http://selleckchem.com/products/cct137690.html

$$$$
Paromomycin Sulfate.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (3,932)
7412

>  <Formula> (3,932)
C23H47N5O18S

>  <MolWeight> (3,932)
713.70698

>  <Cat> (3,932)
S4183

>  <Name> (3,932)
Paromomycin Sulfate

>  <Synonyms> (3,932)
Aminosidine sulfate

>  <Target> (3,932)
Antibiotics,Antibiotics for Mammalian Cell Culture,Antibiotics for Plant Cell Culture,Selection Antibiotics for Transfected Cell

>  <Form> (3,932)
Sulfate

>  <CAS> (3,932)
1263-89-4

>  <URL> (3,932)
http://selleckchem.com/products/paromomycin-sulfate.html

$$$$

csChFnd80/01132616052D

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   10.1871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6077    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  2 15  1  0  0  0  0
 12 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 23 36  1  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (3,933)
7413

>  <Formula> (3,933)
C26H24N6O4S

>  <MolWeight> (3,933)
516.57156

>  <Cat> (3,933)
S4236

>  <Name> (3,933)
Proflavine Hemisulfate

>  <Synonyms> (3,933)
N/A

>  <Target> (3,933)
Anti-infection,DNA/RNA Synthesis

>  <Form> (3,933)
Sulfate

>  <CAS> (3,933)
1811-28-5

>  <URL> (3,933)
http://selleckchem.com/products/proflavine-hemisulfate.html

$$$$
Sodium ascorbate.cdx
csChFnd80/01132616052D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.5442    4.2732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5442    2.8683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8803    2.4342    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7061    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    4.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1061    3.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129    1.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.0961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1326    4.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    6.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632    5.6559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5613    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  6  0  0  0
  1 13  1  6  0  0  0
M  END
>  <Mol_ID> (3,934)
7414

>  <Formula> (3,934)
C6H10NaO6

>  <MolWeight> (3,934)
201.12977

>  <Cat> (3,934)
S4245

>  <Name> (3,934)
Sodium ascorbate

>  <Synonyms> (3,934)
Sodium Vitamin C

>  <Target> (3,934)
Vitamin

>  <Form> (3,934)
Sodium Salt

>  <CAS> (3,934)
134-03-2

>  <URL> (3,934)
http://selleckchem.com/products/sodium-ascorbate.html

$$$$
Clodronate disodium.cdx
csChFnd80/01132616052D

 13 10  0  0  0  0  0  0  0  0999 V2000
    4.8849    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2937    2.1740    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.5053    2.1740    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.8748    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9093    0.0144    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1297    1.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5937    3.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    2.9433    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6693    1.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053    3.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    2.9433    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0275    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.1463    2.9543    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
M  END
>  <Mol_ID> (3,935)
7416

>  <Formula> (3,935)
CH2Cl2Na2O6P2

>  <MolWeight> (3,935)
288.856042

>  <Cat> (3,935)
S4108

>  <Name> (3,935)
Clodronate Disodium

>  <Synonyms> (3,935)
N/A

>  <Target> (3,935)
Others

>  <Form> (3,935)
Disodium salt

>  <CAS> (3,935)
22560-50-5

>  <URL> (3,935)
http://selleckchem.com/products/clodronate-disodium.html

$$$$
Dexamethasone sodium phosphate.cdx
csChFnd80/01132616052D

 36 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8919    6.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2261    6.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8650    8.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5174    8.6801    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.1550    7.3278    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.8797   10.0324    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1698    9.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7680    7.4186    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.1534   10.7727    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (3,936)
7418

>  <Formula> (3,936)
C22H28FNa2O8P

>  <MolWeight> (3,936)
516.4046242

>  <Cat> (3,936)
S4028

>  <Name> (3,936)
Dexamethasone Sodium Phosphate

>  <Synonyms> (3,936)
Dexamethasone?21-phosphate disodium salt

>  <Target> (3,936)
Autophagy,Complement System,COVID-19,COX,IL Receptor

>  <Form> (3,936)
Disodium salt

>  <CAS> (3,936)
55203-24-2

>  <URL> (3,936)
http://selleckchem.com/products/dexamethasone-sodium-phosphate.html

$$$$
S2597-Oseltamivir phosphate.cdx
csChFnd80/01132616052D

 27 26  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.1610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.7561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    3.0537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    3.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    5.1610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    5.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    7.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.8610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.0561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.9512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5243    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7243    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
  3 12  1  6  0  0  0
  1 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,937)
7419

>  <Formula> (3,937)
C16H31N2O8P

>  <MolWeight> (3,937)
410.399701

>  <Cat> (3,937)
S2597

>  <Name> (3,937)
Oseltamivir Phosphate

>  <Synonyms> (3,937)
Tamiflu

>  <Target> (3,937)
Influenza Virus,Neuraminidase

>  <Form> (3,937)
Phosphate salt

>  <CAS> (3,937)
204255-11-8

>  <URL> (3,937)
http://selleckchem.com/products/oseltamivir-phosphate-Tamiflu.html

$$$$
S4117.cdx
csChFnd80/01132616052D

 18 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.5788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    2.7398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    3.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    5.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619    3.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619    5.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    5.0888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2504    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0504    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9096    5.0610    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.9096    3.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5096    5.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3096    5.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9096    6.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (3,938)
7420

>  <Formula> (3,938)
C5H15N3O8P2

>  <MolWeight> (3,938)
307.135422

>  <Cat> (3,938)
S4117

>  <Name> (3,938)
Histamine Phosphate

>  <Synonyms> (3,938)
Histamine diphosphate

>  <Target> (3,938)
Histamine Receptor

>  <Form> (3,938)
Phosphate

>  <CAS> (3,938)
51-74-1

>  <URL> (3,938)
http://selleckchem.com/products/histamine-phosphate.html

$$$$
BLU9931.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,939)
7421

>  <Formula> (3,939)
C26H22Cl2N4O3

>  <MolWeight> (3,939)
509.38388

>  <Cat> (3,939)
S7819

>  <Name> (3,939)
BLU9931

>  <Synonyms> (3,939)
N/A

>  <Target> (3,939)
FGFR

>  <Form> (3,939)
Free Base

>  <CAS> (3,939)
1538604-68-0

>  <URL> (3,939)
http://selleckchem.com/products/blu9931.html

$$$$
TP-0903.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (3,940)
7422

>  <Formula> (3,940)
C24H30ClN7O2S

>  <MolWeight> (3,940)
516.0587

>  <Cat> (3,940)
S7846

>  <Name> (3,940)
Dubermatinib(TP-0903)

>  <Synonyms> (3,940)
N/A

>  <Target> (3,940)
Apoptosis related,Axl

>  <Form> (3,940)
Free Base

>  <CAS> (3,940)
1341200-45-0

>  <URL> (3,940)
http://selleckchem.com/products/tp-0903.html

$$$$
(R)-2-Hydroxyglutarate .cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,941)
7423

>  <Formula> (3,941)
C5H6Na2O5

>  <MolWeight> (3,941)
192.07768

>  <Cat> (3,941)
S7873

>  <Name> (3,941)
Disodium (R)-2-Hydroxyglutarate

>  <Synonyms> (3,941)
D-¦Á-Hydroxyglutaric acid disodium

>  <Target> (3,941)
ROS

>  <Form> (3,941)
disodium salt

>  <CAS> (3,941)
103404-90-6

>  <URL> (3,941)
http://selleckchem.com/products/disodium-r-2-hydroxyglutarate.html

$$$$
A-1210477.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,942)
7424

>  <Formula> (3,942)
C46H55N7O7S

>  <MolWeight> (3,942)
850.0366

>  <Cat> (3,942)
S7790

>  <Name> (3,942)
A-1210477

>  <Synonyms> (3,942)
N/A

>  <Target> (3,942)
Bcl-2

>  <Form> (3,942)
Free Base

>  <CAS> (3,942)
1668553-26-1

>  <URL> (3,942)
http://selleckchem.com/products/a-1210477.html

$$$$
S3821 Nuciferine.cdx
csChFnd80/01132616052D

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    3.6601    4.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8761    3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,943)
7426

>  <Formula> (3,943)
C19H21NO2

>  <MolWeight> (3,943)
295.37554

>  <Cat> (3,943)
S3821

>  <Name> (3,943)
Nuciferine

>  <Synonyms> (3,943)
Sanjoinine E, (-)-Nuciferine, VLT 049

>  <Target> (3,943)
5-HT Receptor,5-HT Receptor,Dopamine Receptor

>  <Form> (3,943)
free base

>  <CAS> (3,943)
475-83-2

>  <URL> (3,943)
http://selleckchem.com/products/nuciferine.html

$$$$
S3973 L-SelenoMethionine.cdx
csChFnd80/01132616052D

  9  8  0  0  0  0  0  0  0  0999 V2000
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,944)
7427

>  <Formula> (3,944)
C5H11NO2Se

>  <MolWeight> (3,944)
196.10634

>  <Cat> (3,944)
S3973

>  <Name> (3,944)
L-SelenoMethionine

>  <Synonyms> (3,944)
N/A

>  <Target> (3,944)
ROS

>  <Form> (3,944)
free base

>  <CAS> (3,944)
3211-76-5

>  <URL> (3,944)
http://selleckchem.com/products/l-selenomethionine.html

$$$$
S3770 Sodium Aescinate.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,945)
7428

>  <Formula> (3,945)
C54H83NaO23

>  <MolWeight> (3,945)
1123.21279

>  <Cat> (3,945)
S3770

>  <Name> (3,945)
Sodium Aescinate

>  <Synonyms> (3,945)
Escin sodium salt

>  <Target> (3,945)
NF-¦ÊB

>  <Form> (3,945)
sodium salt

>  <CAS> (3,945)
20977-05-3

>  <URL> (3,945)
http://selleckchem.com/products/sodium-aescinate.html

$$$$
S3752 isoleucine.cdx
csChFnd80/01132616052D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6380    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    2.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8484    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,946)
7429

>  <Formula> (3,946)
C6H13NO2

>  <MolWeight> (3,946)
131.17292

>  <Cat> (3,946)
S3752

>  <Name> (3,946)
isoleucine

>  <Synonyms> (3,946)
Ile

>  <Target> (3,946)
Others

>  <Form> (3,946)
free base

>  <CAS> (3,946)
73-32-5

>  <URL> (3,946)
http://selleckchem.com/products/isoleucine.html

$$$$
S3963 DL-Glutamine.cdx
csChFnd80/01132616052D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0618    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6372    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (3,947)
7431

>  <Formula> (3,947)
C5H10N2O3

>  <MolWeight> (3,947)
146.1445

>  <Cat> (3,947)
S3963

>  <Name> (3,947)
DL-Glutamine

>  <Synonyms> (3,947)
Glutamin, 2-amino-4-carbamoylbutanoic acid

>  <Target> (3,947)
Others

>  <Form> (3,947)
free base

>  <CAS> (3,947)
6899-04-3

>  <URL> (3,947)
http://selleckchem.com/products/dl-glutamine.html

$$$$
S3891 Vincamine.cdx
csChFnd80/01132616052D

 27 31  0  0  0  0  0  0  0  0999 V2000
    5.0498    4.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    3.0634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4215    3.8093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6096    5.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    1.7320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7213    3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690    2.5287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3382    4.8681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    5.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5119    6.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521    1.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    0.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    3.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2370    2.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3201    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    6.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7062    4.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301    6.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286    0.2148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1683    3.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6991    0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    5.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0249    5.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 27  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  6  0  0  0
  5 13  1  1  0  0  0
  6 14  2  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  6  0  0  0
  7 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  2  0  0  0  0
 10 17  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 22 25  2  0  0  0  0
M  END
>  <Mol_ID> (3,948)
7432

>  <Formula> (3,948)
C21H26N2O3

>  <MolWeight> (3,948)
354.44274

>  <Cat> (3,948)
S3891

>  <Name> (3,948)
Vincamine

>  <Synonyms> (3,948)
Angiopac, Devincan, Equipur, Minorin, Novicet, Oxybral, Perval, Sostenil, Tripervan

>  <Target> (3,948)
Others

>  <Form> (3,948)
free base

>  <CAS> (3,948)
1617-90-9

>  <URL> (3,948)
http://selleckchem.com/products/vincamine.html

$$$$
S3801 Sodium Houttuyfonate.cdx
csChFnd80/01132616052D

 21 19  0  0  0  0  0  0  0  0999 V2000
   14.5492    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8865    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4865    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.9124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4871    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6496    1.9007    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (3,949)
7433

>  <Formula> (3,949)
C14H27NaO5S

>  <MolWeight> (3,949)
330.41595

>  <Cat> (3,949)
S3801

>  <Name> (3,949)
Sodium Houttuyfonate

>  <Synonyms> (3,949)
N/A

>  <Target> (3,949)
Anti-infection

>  <Form> (3,949)
sodium salt

>  <CAS> (3,949)
1847-58-1

>  <URL> (3,949)
http://selleckchem.com/products/sodium-houttuyfonate.html

$$$$
tetramisole hydrochloride.cdx
csChFnd80/01132616052D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.8230    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    3.4131    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    2.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    3.4131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3088    2.2805    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7088    2.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4088    3.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    3.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5088    2.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    1.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4088    1.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    1.5805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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  7 12  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 14  1  0  0  0  0
  4 14  1  0  0  0  0
M  END
>  <Mol_ID> (3,950)
7435

>  <Formula> (3,950)
C11H13ClN2S

>  <MolWeight> (3,950)
240.75232

>  <Cat> (3,950)
S4094

>  <Name> (3,950)
Tetramisole HCl

>  <Synonyms> (3,950)
R-829,(¡À)-Tetramisole hydrochloride

>  <Target> (3,950)
Parasite

>  <Form> (3,950)
Hydrochloride

>  <CAS> (3,950)
5086-74-8

>  <URL> (3,950)
http://selleckchem.com/products/tetramisole-hcl.html

$$$$
Vitamin A palmitate.cdx
csChFnd80/01132616052D

 38 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    6.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    6.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5577    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,951)
7436

>  <Formula> (3,951)
C36H60O2

>  <MolWeight> (3,951)
524.8604

>  <Cat> (3,951)
S4126

>  <Name> (3,951)
Retinyl (Vitamin A) Palmitate

>  <Synonyms> (3,951)
Vitamin A palmitate

>  <Target> (3,951)
Vitamin

>  <Form> (3,951)
Free Base

>  <CAS> (3,951)
79-81-2

>  <URL> (3,951)
http://selleckchem.com/products/vitamin-a-palmitate.html

$$$$
Minocycline hydrochloride.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,952)
7438

>  <Formula> (3,952)
C23H28ClN3O7

>  <MolWeight> (3,952)
493.93732

>  <Cat> (3,952)
S4226

>  <Name> (3,952)
Minocycline (CL 59806) HCl

>  <Synonyms> (3,952)
Minocin

>  <Target> (3,952)
Antibiotics

>  <Form> (3,952)
Hydrochloride

>  <CAS> (3,952)
13614-98-7

>  <URL> (3,952)
http://selleckchem.com/products/minocycline-hcl.html

$$$$
Apramycin Sulfate.cdx
csChFnd80/01132616052D

 44 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,953)
7439

>  <Formula> (3,953)
C21H43N5O15S

>  <MolWeight> (3,953)
637.65562

>  <Cat> (3,953)
S4254

>  <Name> (3,953)
Apramycin Sulfate

>  <Synonyms> (3,953)
Ai3-29795

>  <Target> (3,953)
Antibiotics

>  <Form> (3,953)
Sulfate

>  <CAS> (3,953)
65710-07-8

>  <URL> (3,953)
http://selleckchem.com/products/apramycin-sulfate.html

$$$$
EPZ005687.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,954)
7440

>  <Formula> (3,954)
C32H37N5O3

>  <MolWeight> (3,954)
539.66788

>  <Cat> (3,954)
S7004

>  <Name> (3,954)
EPZ005687

>  <Synonyms> (3,954)
N/A

>  <Target> (3,954)
EZH1/2,Histone Methyltransferase

>  <Form> (3,954)
Free Base

>  <CAS> (3,954)
1396772-26-1

>  <URL> (3,954)
http://selleckchem.com/products/epz005687.html

$$$$
CEPHALEXIN (cephalexin).cdx
csChFnd80/01132616052D

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    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8702    1.3927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6578    0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2713    4.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0784    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6620    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2909    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 14  1  0  0  0  0
 12  9  1  6  0  0  0
 15 20  1  1  0  0  0
 13 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,955)
7441

>  <Formula> (3,955)
C16H17N3O4S

>  <MolWeight> (3,955)
347.38888

>  <Cat> (3,955)
S1502

>  <Name> (3,955)
Cephalexin

>  <Synonyms> (3,955)
Cefalexin

>  <Target> (3,955)
Antibiotics,Bacterial

>  <Form> (3,955)
free base

>  <CAS> (3,955)
15686-71-2

>  <URL> (3,955)
http://selleckchem.com/products/Cephalexin-(Cefalexin).html

$$$$
purmorphamine.cdx
csChFnd80/01132616052D

 39 45  0  0  0  0  0  0  0  0999 V2000
    8.5963    4.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5963    6.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9278    4.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3839    4.1968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3839    6.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9278    6.7295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1714    6.2968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1714    4.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7507    5.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3839    8.4017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590    4.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718   11.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885   10.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3604    3.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 28 15  1  0  0  0  0
 32 16  1  0  0  0  0
 33 16  1  0  0  0  0
 17 30  1  0  0  0  0
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 22 18  2  0  0  0  0
 23 18  1  0  0  0  0
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 34 21  1  0  0  0  0
 21 31  2  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
 27 26  2  0  0  0  0
 31 27  1  0  0  0  0
 35 28  2  0  0  0  0
 36 32  1  0  0  0  0
 37 33  1  0  0  0  0
 34 38  2  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <Mol_ID> (3,956)
7442

>  <Formula> (3,956)
C31H32N6O2

>  <MolWeight> (3,956)
520.62478

>  <Cat> (3,956)
S3042

>  <Name> (3,956)
Purmorphamine

>  <Synonyms> (3,956)
Shh Signaling Antagonist VI

>  <Target> (3,956)
Autophagy,Hedgehog/Smoothened

>  <Form> (3,956)
Free Base

>  <CAS> (3,956)
483367-10-8

>  <URL> (3,956)
http://selleckchem.com/products/purmorphamine.html

$$$$

csChFnd80/01132616052D

 29 28  0  0  0  0  0  0  0  0999 V2000
    3.3123    3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    2.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123    3.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4194    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    5.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.3509    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1219    3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    7.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7239    5.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
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 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (3,957)
7443

>  <Formula> (3,957)
C18H19Na2O8P

>  <MolWeight> (3,957)
440.291961

>  <Cat> (3,957)
S7204

>  <Name> (3,957)
Fosbretabulin (Combretastatin A4 Phosphate (CA4P)) Disodium

>  <Synonyms> (3,957)
CA 4DP

>  <Target> (3,957)
Apoptosis related,Microtubule Associated

>  <Form> (3,957)
Disodium salt

>  <CAS> (3,957)
168555-66-6

>  <URL> (3,957)
http://selleckchem.com/products/fosbretabulin-disodium-combretastatin-a-4-phosphate-disodium-ca4p-disodium.html

$$$$
XL388.cdx
csChFnd80/01132616052D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3608    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1234    3.0918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.0554    4.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4234    1.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8234    1.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
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 10 11  2  0  0  0  0
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 13  8  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (3,958)
7444

>  <Formula> (3,958)
C23H22FN3O4S

>  <MolWeight> (3,958)
455.5018832

>  <Cat> (3,958)
S7035

>  <Name> (3,958)
XL388

>  <Synonyms> (3,958)
N/A

>  <Target> (3,958)
mTOR

>  <Form> (3,958)
free base

>  <CAS> (3,958)
1251156-08-7

>  <URL> (3,958)
http://selleckchem.com/products/xl388.html

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/01132616052D

 32 34  0  0  0  0  0  0  0  0999 V2000
   10.2024    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2024    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4149    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5245    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3981    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.4912    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.4912    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 29 30  2  0  0  0  0
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M  END
>  <Mol_ID> (3,959)
7445

>  <Formula> (3,959)
C24H27Cl2N5O

>  <MolWeight> (3,959)
472.41008

>  <Cat> (3,959)
S7306

>  <Name> (3,959)
Dorsomorphin (Compound C) 2HCl

>  <Synonyms> (3,959)
BML-275 2HCl,Compound C 2HCl

>  <Target> (3,959)
AMPK,Autophagy,TGF-beta/Smad

>  <Form> (3,959)
Dihydrochloride

>  <CAS> (3,959)
1219168-18-9

>  <URL> (3,959)
http://selleckchem.com/products/dorsomorphin-2hcl.html

$$$$
tolmetin sodium.cdx
csChFnd80/01132616052D

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    8.1910    2.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910    3.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8595    1.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4284    5.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3197    4.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5692    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    0.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5321    3.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2467    5.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,960)
7449

>  <Formula> (3,960)
C15H18NNaO5

>  <MolWeight> (3,960)
315.29689

>  <Cat> (3,960)
S4360

>  <Name> (3,960)
Tolmetin Sodium

>  <Synonyms> (3,960)
MCN2559

>  <Target> (3,960)
COX

>  <Form> (3,960)
sodium

>  <CAS> (3,960)
64490-92-2

>  <URL> (3,960)
http://www.selleckchem.com/products/tolmetin-sodium.html

$$$$
Ebastine.cdx
csChFnd80/01132616052D

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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  2  0  0  0  0
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 34 35  2  0  0  0  0
 35  8  1  0  0  0  0
M  END
>  <Mol_ID> (3,961)
7450

>  <Formula> (3,961)
C32H39NO2

>  <MolWeight> (3,961)
469.65756

>  <Cat> (3,961)
S4262

>  <Name> (3,961)
Ebastine

>  <Synonyms> (3,961)
LAS-W 090,RP64305

>  <Target> (3,961)
Histamine Receptor

>  <Form> (3,961)
free base

>  <CAS> (3,961)
90729-43-4

>  <URL> (3,961)
http://selleckchem.com/products/ebastine.html

$$$$
EPZ-6438 (E7438).cdx
csChFnd80/01132616052D

 42 46  0  0  0  0  0  0  0  0999 V2000
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M  END
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EZH1/2,Histone Methyltransferase

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free base

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1403254-99-8

>  <URL> (3,962)
http://selleckchem.com/products/epz-6438.html

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UNC2250

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Mertk

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Free Base

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1493694-70-4

>  <URL> (3,963)
http://selleckchem.com/products/unc2250.html

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LDN-193189 2HCl

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DM-3189 2HCl

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TGF-beta/Smad

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1435934-00-1

>  <URL> (3,964)
http://selleckchem.com/products/ldn-193189-2hcl.html

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1597403-47-8

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176957-55-4

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>  <Mol_ID> (3,967)
7457

>  <Formula> (3,967)
C22H18N4O2S3

>  <MolWeight> (3,967)
466.59892

>  <Cat> (3,967)
S7085

>  <Name> (3,967)
IWP-2

>  <Synonyms> (3,967)
N/A

>  <Target> (3,967)
Casein Kinase,Wnt/beta-catenin

>  <Form> (3,967)
Free Base

>  <CAS> (3,967)
686770-61-6

>  <URL> (3,967)
http://selleckchem.com/products/iwp-2.html

$$$$
BMS863233.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,968)
7458

>  <Formula> (3,968)
C14H13Cl2N3O2

>  <MolWeight> (3,968)
326.17792

>  <Cat> (3,968)
S7547

>  <Name> (3,968)
XL413 (BMS-863233)

>  <Synonyms> (3,968)
N/A

>  <Target> (3,968)
CDK

>  <Form> (3,968)
free base

>  <CAS> (3,968)
1169562-71-3

>  <URL> (3,968)
http://selleckchem.com/products/xl413-bms-863233.html

$$$$
INVEGA (paliperidone).cdx
csChFnd80/01132616052D

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>  <Mol_ID> (3,969)
7463

>  <Formula> (3,969)
C23H27FN4O3

>  <MolWeight> (3,969)
426.4838832

>  <Cat> (3,969)
S1724

>  <Name> (3,969)
Paliperidone

>  <Synonyms> (3,969)
N/A

>  <Target> (3,969)
Dopamine Receptor

>  <Form> (3,969)
free base

>  <CAS> (3,969)
144598-75-4

>  <URL> (3,969)
http://selleckchem.com/products/Paliperidone(Invega).html

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (3,970)
7467

>  <Formula> (3,970)
C18H28ClN3O5S

>  <MolWeight> (3,970)
433.95002

>  <Cat> (3,970)
S4430

>  <Name> (3,970)
Hydroxychloroquine Sulfate (NSC 4375)

>  <Synonyms> (3,970)
HCQ

>  <Target> (3,970)
Anti-infection,Autophagy,COVID-19,TLR

>  <Form> (3,970)
Sulfate

>  <CAS> (3,970)
747-36-4

>  <URL> (3,970)
http://selleckchem.com/products/hydroxychloroquine-sulfate.html

$$$$
Defactinib.cdx
csChFnd80/01132616052D

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free base

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S6 Kinase

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>  <CAS> (3,972)
1082949-67-4

>  <URL> (3,972)
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$$$$
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Indoximod (NLG-8189£©

>  <Synonyms> (3,973)
1-Methyl-D-tryptophan, 1-MT

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IDO/TDO

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Free Base

>  <CAS> (3,973)
110117-83-4

>  <URL> (3,973)
http://selleckchem.com/products/indoximod-nlg-8189.html

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GSK126.cdx
csChFnd80/01132616052D

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GSK2816126A, GSK2816126

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EZH1/2,Histone Methyltransferase

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Free Base

>  <CAS> (3,974)
1346574-57-9

>  <URL> (3,974)
http://selleckchem.com/products/gsk126.html

$$$$
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>  <Mol_ID> (3,975)
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>  <MolWeight> (3,975)
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S7785

>  <Name> (3,975)
Pemetrexed Disodium Hydrate

>  <Synonyms> (3,975)
LY-231514 Disodium Hydrate

>  <Target> (3,975)
Apoptosis related,Autophagy,DHFR

>  <Form> (3,975)
Disodium Hydrate

>  <CAS> (3,975)
357166-30-4

>  <URL> (3,975)
http://selleckchem.com/products/pemetrexed-disodium-hydrate.html

$$$$
LB-100.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (3,976)
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>  <Formula> (3,976)
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>  <MolWeight> (3,976)
268.3089

>  <Cat> (3,976)
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>  <Name> (3,976)
LB-100

>  <Synonyms> (3,976)
N/A

>  <Target> (3,976)
PP2A

>  <Form> (3,976)
free base

>  <CAS> (3,976)
1026680-07-8

>  <URL> (3,976)
http://selleckchem.com/products/lb-100.html

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csChFnd80/01132616052D

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R=
A   49
or
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M  CFW   8 BOND_GSTEREO 5
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M  END
>  <Mol_ID> (3,977)
7475

>  <Formula> (3,977)
C27H64N7O11R4S

>  <MolWeight> (3,977)
694.90236

>  <Cat> (3,977)
S4030

>  <Name> (3,977)
Gentamicin Sulfate

>  <Synonyms> (3,977)
NSC-82261, SCH9724

>  <Target> (3,977)
Antibiotics,Antibiotics for Mammalian Cell Culture,Antibiotics for Plant Cell Culture,Selection Antibiotics for Transfected Cell

>  <Form> (3,977)
Sulfate

>  <CAS> (3,977)
1405-41-0

>  <URL> (3,977)
http://selleckchem.com/products/gentamicin-sulfate.html

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csChFnd80/01132616052D

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>  <Formula> (3,978)
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>  <MolWeight> (3,978)
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>  <Cat> (3,978)
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>  <Name> (3,978)
LY3009120

>  <Synonyms> (3,978)
DP-4978

>  <Target> (3,978)
Autophagy,Raf

>  <Form> (3,978)
Free Base

>  <CAS> (3,978)
1454682-72-4

>  <URL> (3,978)
http://selleckchem.com/products/ly3009120.html

$$$$
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csChFnd80/01132616052D

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   16.4688    6.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5952    8.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1626    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
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 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 19  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (3,979)
7477

>  <Formula> (3,979)
C24H25N5O

>  <MolWeight> (3,979)
399.4882

>  <Cat> (3,979)
S7840

>  <Name> (3,979)
Dorsomorphin (Compound C)

>  <Synonyms> (3,979)
BML-275,Compound C

>  <Target> (3,979)
AMPK,Autophagy,TGF-beta/Smad

>  <Form> (3,979)
Free Base

>  <CAS> (3,979)
866405-64-3

>  <URL> (3,979)
http://selleckchem.com/products/dorsomorphin.html

$$$$

csChFnd80/01132616052D

 33 36  0  0  1  0  0  0  0  0999 V2000
    0.0000    4.2001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    9.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619    7.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    8.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1245    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    7.7001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1245    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  6  1  1  0  0  0
  5  7  2  0  0  0  0
  5 28  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 31  9  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (3,980)
7828

>  <Formula> (3,980)
C24H21ClFNO6

>  <MolWeight> (3,980)
473.8780432

>  <Cat> (3,980)
E0444

>  <Name> (3,980)
LDC203974 (IMT1B)

>  <Synonyms> (3,980)
IMT1B

>  <Target> (3,980)
DNA/RNA Synthesis

>  <Form> (3,980)
free base

>  <CAS> (3,980)
2304621-06-3

>  <URL> (3,980)
https://www.selleckchem.com/products/ldc203974-imt1b.html

$$$$

csChFnd80/01132616052D

 35 38  0  0  0  0  0  0  0  0999 V2000
    5.1544    3.0408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3667    3.7408    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6668    4.9532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0404    1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8568    6.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3667    6.5408    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7917    2.3408    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
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  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 19  1  0  0  0  0
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 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
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 20 22  2  0  0  0  0
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 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (3,981)
7839

>  <Formula> (3,981)
C24H30Cl2N6O2S

>  <MolWeight> (3,981)
537.505

>  <Cat> (3,981)
E1217

>  <Name> (3,981)
PCLX-001 (DDD86481)

>  <Synonyms> (3,981)
DDD86481

>  <Target> (3,981)
Others

>  <Form> (3,981)
free base

>  <CAS> (3,981)
1215011-08-7

>  <URL> (3,981)
https://www.selleckchem.com/products/pclx-001-ddd86481.html

$$$$

csChFnd80/01132616052D

 24 25  0  0  0  0  0  0  0  0999 V2000
    8.4000    6.2497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9284    6.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    7.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    8.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4369    6.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
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 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
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 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (3,982)
7842

>  <Formula> (3,982)
C17H20ClN3O2S

>  <MolWeight> (3,982)
365.8776

>  <Cat> (3,982)
E1221

>  <Name> (3,982)
CIA1

>  <Synonyms> (3,982)
COUP-TFII inhibitor A1

>  <Target> (3,982)
Others

>  <Form> (3,982)
Chloride

>  <CAS> (3,982)
1049691-47-5

>  <URL> (3,982)
https://www.selleckchem.com/products/cia1.html

$$$$

csChFnd80/01132616052D

 35 37  0  0  0  0  0  0  0  0999 V2000
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2275619-53-7

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2766481-17-6

>  <URL> (3,984)
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>  <CAS> (3,985)
2597933-17-8

>  <URL> (3,985)
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M  END
>  <Mol_ID> (3,991)
7886

>  <Formula> (3,991)
C16H12F2N8O

>  <MolWeight> (3,991)
370.3162864

>  <Cat> (3,991)
E1411

>  <Name> (3,991)
Tuvusertib

>  <Synonyms> (3,991)
M1774, ATR inhibitor 1

>  <Target> (3,991)
ATM/ATR

>  <Form> (3,991)
free base

>  <CAS> (3,991)
1613200-51-3

>  <URL> (3,991)
https://www.selleckchem.com/products/tuvusertib.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,992)
7889

>  <Formula> (3,992)
C20H22N4O2S

>  <MolWeight> (3,992)
382.47928

>  <Cat> (3,992)
E1421

>  <Name> (3,992)
A2ti-1

>  <Target> (3,992)
Anti-infection

>  <Form> (3,992)
free base

>  <CAS> (3,992)
570390-00-0

>  <URL> (3,992)
https://www.selleckchem.com/products/a2ti-1.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,993)
7890

>  <Formula> (3,993)
C23H24N6O

>  <MolWeight> (3,993)
400.47626

>  <Cat> (3,993)
E1425

>  <Name> (3,993)
Nesuparib

>  <Synonyms> (3,993)
JPI-547, NOV140201

>  <Target> (3,993)
PARP

>  <Form> (3,993)
free base

>  <CAS> (3,993)
2055357-64-5

>  <URL> (3,993)
https://www.selleckchem.com/products/nesuparib.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (3,994)
7891

>  <Formula> (3,994)
C22H17F4N3O6

>  <MolWeight> (3,994)
495.3804928

>  <Cat> (3,994)
E1427

>  <Name> (3,994)
MRT-2359

>  <Target> (3,994)
E3 Ligase

>  <Form> (3,994)
free base

>  <CAS> (3,994)
2803881-11-8

>  <URL> (3,994)
https://www.selleckchem.com/products/mrt-2359.html

$$$$

csChFnd80/01132616052D

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free base

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2489220-49-5

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https://www.selleckchem.com/products/mps1-in-6-compound-9-.html

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free base

>  <URL> (3,996)
https://www.selleckchem.com/products/t1-44.html

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free base

>  <CAS> (3,997)
482646-13-9

>  <URL> (3,997)
https://www.selleckchem.com/products/a2ti-2.html

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2456434-36-7

>  <URL> (3,998)
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   10.4310    2.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6022    7.7762    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0  0  0  0
M  ISO  1  33   2
M  ISO  1  34   2
M  ISO  1  35   2
M  END
>  <Mol_ID> (4,004)
7905

>  <Formula> (4,004)
C21H13D3F4N4O2S

>  <MolWeight> (4,004)
467.454438134

>  <Cat> (4,004)
E1502

>  <Name> (4,004)
Deutenzalutamide

>  <Synonyms> (4,004)
HC-1119,?MDV3100

>  <Target> (4,004)
Androgen Receptor

>  <Form> (4,004)
free base

>  <CAS> (4,004)
1443331-82-5

>  <URL> (4,004)
https://www.selleckchem.com/products/deutenzalutamide.html

$$$$

csChFnd80/01132616052D

 37 42  0  0  1  0  0  0  0  0999 V2000
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 15  2  1  6  0  0  0
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M  END
>  <Mol_ID> (4,005)
7908

>  <Formula> (4,005)
C27H32N8O2

>  <MolWeight> (4,005)
500.59538

>  <Cat> (4,005)
E1549

>  <Name> (4,005)
AZD0095

>  <Target> (4,005)
MCT

>  <Form> (4,005)
free base

>  <CAS> (4,005)
2750001-23-9

>  <URL> (4,005)
https://www.selleckchem.com/products/azd0095.html

$$$$

csChFnd80/01132616052D

 44 50  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,006)
7909

>  <Formula> (4,006)
C32H32F2N8O2

>  <MolWeight> (4,006)
598.6456864

>  <Cat> (4,006)
E1578

>  <Name> (4,006)
garsorasib (D-1553 )

>  <Target> (4,006)
Ras

>  <Form> (4,006)
free base

>  <CAS> (4,006)
2559761-14-5

>  <URL> (4,006)
https://www.selleckchem.com/products/d-1553.html

$$$$

csChFnd80/01132616052D

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   10.5000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5000    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
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 11 12  1  0  0  0  0
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 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (4,007)
7910

>  <Formula> (4,007)
C26H22N2O4

>  <MolWeight> (4,007)
426.46388

>  <Cat> (4,007)
E1596

>  <Name> (4,007)
AOH1996

>  <Target> (4,007)
DNA/RNA Synthesis

>  <Form> (4,007)
free base

>  <CAS> (4,007)
2089314-64-5

>  <URL> (4,007)
https://www.selleckchem.com/products/aoh1996.html

$$$$

csChFnd80/01132616052D

 34 37  0  0  1  0  0  0  0  0999 V2000
    7.2745    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0455    4.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5053   10.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  6  1  6  0  0  0
  4 22  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  1  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  6  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  6  0  0  0
 16  1  1  6  0  0  0
 16 21  1  0  0  0  0
 17  2  1  1  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19  3  1  1  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 33  1  6  0  0  0
 23 11  1  6  0  0  0
 25 27  1  0  0  0  0
 25 34  1  6  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 12  1  6  0  0  0
M  END
>  <Mol_ID> (4,008)
7918

>  <Formula> (4,008)
C24H40O5

>  <MolWeight> (4,008)
408.5714

>  <Cat> (4,008)
E2430

>  <Name> (4,008)
Allocholic acid

>  <Target> (4,008)
Others

>  <Form> (4,008)
free base

>  <CAS> (4,008)
2464-18-8

>  <URL> (4,008)
https://www.selleckchem.com/products/allocholic-acid.html

$$$$

csChFnd80/01132616052D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9120    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (4,009)
7921

>  <Formula> (4,009)
C15H12O5

>  <MolWeight> (4,009)
272.25278

>  <Cat> (4,009)
E2862

>  <Name> (4,009)
(+/-)-Naringenin

>  <Target> (4,009)
Others

>  <Form> (4,009)
free base

>  <CAS> (4,009)
93602-28-9

>  <URL> (4,009)
https://www.selleckchem.com/products/------naringenin.html

$$$$

csChFnd80/01132616052D

 29 33  0  0  0  0  0  0  0  0999 V2000
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    3.5715    3.8871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4588    6.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1718    6.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716    7.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 24  1  0  0  0  0
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 11 15  1  0  0  0  0
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 13 19  1  0  0  0  0
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 13 28  1  6  0  0  0
 14 22  1  0  0  0  0
 16 22  1  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
 20 23  2  0  0  0  0
 24 25  1  0  0  0  0
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 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (4,010)
7935

>  <Formula> (4,010)
C21H26BrNO4

>  <MolWeight> (4,010)
436.33944

>  <Cat> (4,010)
E2880

>  <Name> (4,010)
methylnaltrexone bromide

>  <Target> (4,010)
Opioid Receptor

>  <Form> (4,010)
bromide 

>  <CAS> (4,010)
73232-52-7

>  <URL> (4,010)
https://www.selleckchem.com/products/methylnaltrexone-bromide.html

$$$$

csChFnd80/01132616052D

 33 37  0  0  0  0  0  0  0  0999 V2000
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  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 27  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (4,011)
7951

>  <Formula> (4,011)
C25H25ClN6O

>  <MolWeight> (4,011)
460.9586

>  <Cat> (4,011)
E2910

>  <Name> (4,011)
bisBenzimide H 33258 Trihydrochloride

>  <Synonyms> (4,011)
Hoechst 33258 trihydrochloride; H 33258 trihydrochloride

>  <Target> (4,011)
Others

>  <Form> (4,011)
Trihydrochloride

>  <CAS> (4,011)
23491-45-4

>  <URL> (4,011)
https://www.selleckchem.com/products/bisbenzimide-h-33258.html

$$$$

csChFnd80/01132616052D

 20 22  0  0  1  0  0  0  0  0999 V2000
    1.5229    5.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6716    2.4888    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0382    0.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0716    4.9138    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    5.2048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717    4.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3559    6.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716    6.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716    3.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348    7.1666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9716    6.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9716    3.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6716    4.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    4.2680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6081    2.8758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    4.5591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3292    2.3062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3923    3.3467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 18  1  1  1  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
 19  3  1  6  0  0  0
 20  5  1  1  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 16  7  1  6  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (4,012)
7954

>  <Formula> (4,012)
C12H12Cl2N2O4

>  <MolWeight> (4,012)
319.14068

>  <Cat> (4,012)
E2914

>  <Name> (4,012)
5,6-Dichlorobenzimidazole 1-beta-D-ribofuranoside

>  <Synonyms> (4,012)
DRB

>  <Target> (4,012)
Casein Kinase

>  <Form> (4,012)
dichloride

>  <CAS> (4,012)
53-85-0

>  <URL> (4,012)
https://www.selleckchem.com/products/5-6-dichlorobenzimidazole-1-beta-d-ribofuranoside.html

$$$$

csChFnd80/01132616052D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.7457    1.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    3.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    5.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    3.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    4.8923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    6.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    2.9305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1656    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1656    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7952    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  3  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  CFW   3 B_NG_STER 3
M  END
>  <Mol_ID> (4,013)
7965

>  <Formula> (4,013)
C15H16ClN5

>  <MolWeight> (4,013)
301.77404

>  <Cat> (4,013)
E2932

>  <Name> (4,013)
SI-2 Hydrochloride

>  <Synonyms> (4,013)
EPH 116 Hydrochloride

>  <Target> (4,013)
Others

>  <Form> (4,013)
hydrochloride 

>  <CAS> (4,013)
1992052-49-9

>  <URL> (4,013)
https://www.selleckchem.com/products/si-2-hydrochloride.html

$$$$

csChFnd80/01132616052D

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.3000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613    0.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8046    3.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1362    3.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3925    2.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6835    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4328    3.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306    0.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4710    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0149    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7643    2.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0554    1.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 17  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (4,014)
7966

>  <Formula> (4,014)
C18H16N2O2

>  <MolWeight> (4,014)
292.33184

>  <Cat> (4,014)
E2933

>  <Name> (4,014)
MOMIPP

>  <Target> (4,014)
PIKfyve

>  <Form> (4,014)
free base

>  <CAS> (4,014)
1363421-46-8

>  <URL> (4,014)
https://www.selleckchem.com/products/momipp.html

$$$$

csChFnd80/01132616052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    5.6001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (4,015)
7967

>  <Formula> (4,015)
C7H7NO4

>  <MolWeight> (4,015)
169.13478

>  <Cat> (4,015)
E2939

>  <Name> (4,015)
Didox

>  <Synonyms> (4,015)
3,4-dihydroxy-benzohydroxamic acid

>  <Target> (4,015)
DNA/RNA Synthesis

>  <Form> (4,015)
free base

>  <CAS> (4,015)
69839-83-4

>  <URL> (4,015)
https://www.selleckchem.com/products/didox.html

$$$$

csChFnd80/01132616052D

 19 22  0  0  0  0  0  0  0  0999 V2000
   11.8706    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1162    1.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1162    3.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4477    1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153    0.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4477    3.6905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    3.6905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2706    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6706    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706    3.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706    1.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7706    3.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7706    1.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4706    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (4,016)
7970

>  <Formula> (4,016)
C16H16N2S

>  <MolWeight> (4,016)
268.37664

>  <Cat> (4,016)
E2943

>  <Name> (4,016)
Pifithrin-¦Â

>  <Synonyms> (4,016)
PFT ¦Â hydrobromide; Cyclic Pifithrin-¦Á hydrobromide

>  <Target> (4,016)
p53

>  <Form> (4,016)
free base

>  <CAS> (4,016)
60477-34-1

>  <URL> (4,016)
https://www.selleckchem.com/products/pifithrin-beta.html

$$$$

csChFnd80/01132616052D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (4,017)
7978

>  <Formula> (4,017)
C3H8O3S

>  <MolWeight> (4,017)
124.15882

>  <Cat> (4,017)
E2954

>  <Name> (4,017)
Ethyl methanesulfonate

>  <Target> (4,017)
Others

>  <Form> (4,017)
free base

>  <CAS> (4,017)
62-50-0

>  <URL> (4,017)
https://www.selleckchem.com/products/ethyl-methanesulfonate.html

$$$$

csChFnd80/01132616052D

 16 15  0  0  0  0  0  0  0  0999 V2000
    5.6000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.0374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7000    5.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.2499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    6.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (4,018)
8004

>  <Formula> (4,018)
C10H14ClNO4

>  <MolWeight> (4,018)
247.67546

>  <Cat> (4,018)
E4010

>  <Name> (4,018)
L-3,4-Dihydroxyphenylalanine methyl ester hydrochloride

>  <Synonyms> (4,018)
Melevodopa hydrochloride

>  <Target> (4,018)
Others

>  <Form> (4,018)
hydrochloride

>  <CAS> (4,018)
1421-65-4

>  <URL> (4,018)
https://www.selleckchem.com/products/l-3,4-dihydroxyphenylalanine-methyl-ester-hydrochloride.html

$$$$

csChFnd80/01132616052D

 11  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (4,019)
8014

>  <Formula> (4,019)
C6H15BrN2O2

>  <MolWeight> (4,019)
227.0995

>  <Cat> (4,019)
E4024

>  <Name> (4,019)
Poly-D-lysine hydrobromide

>  <Target> (4,019)
Others

>  <Form> (4,019)
hydrobromide

>  <CAS> (4,019)
27964-99-4

>  <URL> (4,019)
https://www.selleckchem.com/products/poly-d-lysine-hydrobromide.html

$$$$

csChFnd80/01132616052D

 23 24  0  0  1  0  0  0  0  0999 V2000
    3.5000    4.8497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2000    6.0623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.0623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    7.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    6.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    6.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (4,020)
8015

>  <Formula> (4,020)
C17H18ClNO3S

>  <MolWeight> (4,020)
351.84772

>  <Cat> (4,020)
E4030

>  <Name> (4,020)
N-p-Tosyl-L-phenylalanine chloromethyl ketone

>  <Synonyms> (4,020)
Tosyl phenylalanyl chloromethyl ketone, TPCK

>  <Target> (4,020)
Others

>  <Form> (4,020)
chloride 

>  <CAS> (4,020)
402-71-1

>  <URL> (4,020)
https://www.selleckchem.com/products/n-p-tosyl-l-phenylalanine-chloromethyl-ketone.html

$$$$

csChFnd80/01132616052D

 19 18  0  0  0  0  0  0  0  0999 V2000
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4872    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  CFW   0 B_NG_STER 3
M  END
>  <Mol_ID> (4,021)
8021

>  <Formula> (4,021)
C10H14ClN3O5

>  <MolWeight> (4,021)
291.68826

>  <Cat> (4,021)
E4312

>  <Name> (4,021)
CSRM617 hydrochloride

>  <Target> (4,021)
Others

>  <Form> (4,021)
free base

>  <CAS> (4,021)
1353749-74-2

>  <URL> (4,021)
https://www.selleckchem.com/products/csrm617-hydrochloride.html

$$$$

csChFnd80/01132616052D

 19 21  0  0  0  0  0  0  0  0999 V2000
    7.6052    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4550    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3929    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464    0.7077    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848    1.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.6427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    0.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8177    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0301    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8177    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (4,022)
8037

>  <Formula> (4,022)
C14H11N3OS

>  <MolWeight> (4,022)
269.32164

>  <Cat> (4,022)
S0984

>  <Name> (4,022)
KCC-07

>  <Target> (4,022)
Others

>  <Form> (4,022)
free base

>  <CAS> (4,022)
315702-75-1

>  <URL> (4,022)
https://www.selleckchem.com/products/kcc-07.html

$$$$

csChFnd80/01132616052D

 38 40  0  0  0  0  0  0  0  0999 V2000
    1.9124    2.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345    1.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602    2.4271    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398    1.2726    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292    1.5168    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.7018    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.2142    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3018    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    2.7894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.3116    5.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1249    4.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3996    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6120    2.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3996    4.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6120    5.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244    4.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2494    4.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4618    5.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2494    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6742    4.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4618    2.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6742    3.4894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
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  3  8  1  0  0  0  0
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 11 24  1  0  0  0  0
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 13 27  1  0  0  0  0
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 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
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 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  2  0  0  0  0
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 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
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 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 38  2  0  0  0  0
M  END
>  <Mol_ID> (4,023)
8042

>  <Formula> (4,023)
C23H16F8N4O3

>  <MolWeight> (4,023)
548.3853656

>  <Cat> (4,023)
S3493

>  <Name> (4,023)
APS6-45

>  <Target> (4,023)
RAS

>  <Form> (4,023)
free base

>  <CAS> (4,023)
2188236-41-9

>  <URL> (4,023)
https://www.selleckchem.com/products/aps6-45.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (4,024)
8047

>  <Formula> (4,024)
C12H20N6O7

>  <MolWeight> (4,024)
360.3232

>  <Cat> (4,024)
S8473

>  <Name> (4,024)
CA-170 (AUPM-170)

>  <Synonyms> (4,024)
AUPM-170, PD-1-IN-1

>  <Target> (4,024)
PD-1/PD-L1

>  <Form> (4,024)
amine 

>  <CAS> (4,024)
1673534-76-3

>  <URL> (4,024)
https://www.selleckchem.com/products/ca-170.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (4,025)
8051

>  <Formula> (4,025)
C23H22Cl2FN5O3

>  <MolWeight> (4,025)
506.3568832

>  <Cat> (4,025)
S9741

>  <Name> (4,025)
TAS-119

>  <Target> (4,025)
Aurora Kinase

>  <Form> (4,025)
Chloride 

>  <CAS> (4,025)
1453099-83-6

>  <URL> (4,025)
https://www.selleckchem.com/products/tas-119.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (4,026)
8056

>  <Formula> (4,026)
C20H27ClN6O2S

>  <MolWeight> (4,026)
450.98538

>  <Cat> (4,026)
S9969

>  <Name> (4,026)
RMC-4630

>  <Synonyms> (4,026)
SSE15206

>  <Target> (4,026)
Microtubule Associated

>  <Form> (4,026)
Chloride 

>  <CAS> (4,026)
2172652-48-9

>  <URL> (4,026)
https://www.selleckchem.com/products/rmc-4630.html

$$$$

csChFnd80/01132616052D

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>  <Mol_ID> (4,027)
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>  <Formula> (4,027)
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>  <MolWeight> (4,027)
423.395161

>  <Cat> (4,027)
E1028

>  <Name> (4,027)
POMHEX

>  <Target> (4,027)
Others

>  <Form> (4,027)
phosphate 

>  <CAS> (4,027)
2004714-34-3

>  <URL> (4,027)
https://www.selleckchem.com/products/pomhex.html

$$$$

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M  END
>  <Mol_ID> (4,028)
8058

>  <Formula> (4,028)
C22H27N5O5

>  <MolWeight> (4,028)
441.48028

>  <Cat> (4,028)
E1203

>  <Name> (4,028)
Sirpiglenastat

>  <Synonyms> (4,028)
DRP-104

>  <Target> (4,028)
Glutaminase

>  <Form> (4,028)
free base

>  <CAS> (4,028)
2079939-05-0

>  <URL> (4,028)
https://www.selleckchem.com/products/sirpiglenastat.html

$$$$

csChFnd80/01132616052D

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 26  5  1  6  0  0  0
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M  END
>  <Mol_ID> (4,029)
8059

>  <Formula> (4,029)
C22H22FN7O

>  <MolWeight> (4,029)
419.4547832

>  <Cat> (4,029)
E1409

>  <Name> (4,029)
Zidesamtinib

>  <Synonyms> (4,029)
NVL-520, NVL520

>  <Target> (4,029)
ROS1

>  <Form> (4,029)
free base

>  <CAS> (4,029)
2739829-00-4

>  <URL> (4,029)
https://www.selleckchem.com/products/zidesamtinib.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (4,030)
8061

>  <Formula> (4,030)
C24H25N7O

>  <MolWeight> (4,030)
427.5016

>  <Cat> (4,030)
E2668

>  <Name> (4,030)
Cirtuvivint

>  <Synonyms> (4,030)
SM08502

>  <Target> (4,030)
CDK

>  <Form> (4,030)
free base

>  <CAS> (4,030)
2143917-62-6

>  <URL> (4,030)
https://www.selleckchem.com/products/cirtuvivint.html

$$$$

csChFnd80/01132616052D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,031)
8062

>  <Formula> (4,031)
C12H13NO2S

>  <MolWeight> (4,031)
235.30212

>  <Cat> (4,031)
S8395

>  <Name> (4,031)
INDY

>  <Target> (4,031)
DYRK

>  <Form> (4,031)
free base

>  <CAS> (4,031)
1169755-45-6

>  <URL> (4,031)
https://www.selleckchem.com/products/indy.html

$$$$
AMINOCAPROIC ACID (aminocaproic acid).cdx
csChFnd80/01132616052D

  9  8  0  0  0  0  0  0  0  0999 V2000
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  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (4,032)
8070

>  <Formula> (4,032)
C6H13NO2

>  <MolWeight> (4,032)
131.17292

>  <Cat> (4,032)
S1671

>  <Name> (4,032)
(6-)¦Å-?Aminocaproic acid

>  <Synonyms> (4,032)
N/A

>  <Target> (4,032)
Others

>  <Form> (4,032)
free base

>  <CAS> (4,032)
60-32-2

>  <URL> (4,032)
http://selleckchem.com/products/Aminocaproic-acid(Amicar).html

$$$$
Foscarnet Sodium.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (4,033)
8071

>  <Formula> (4,033)
CNa3O5P

>  <MolWeight> (4,033)
191.950771

>  <Cat> (4,033)
S3076

>  <Name> (4,033)
Foscarnet Sodium

>  <Synonyms> (4,033)
Phosphonoformate

>  <Target> (4,033)
Reverse Transcriptase

>  <Form> (4,033)
Sodium

>  <CAS> (4,033)
63585-09-1

>  <URL> (4,033)
http://selleckchem.com/products/foscarnet-sodium.html

$$$$
sennoside A.cdx
csChFnd80/01132616052D

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    7.2780   10.4953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2780    9.0953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0634   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581   10.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7070    9.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9217   15.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3416    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,034)
8072

>  <Formula> (4,034)
C42H38O20

>  <MolWeight> (4,034)
862.73912

>  <Cat> (4,034)
S4033

>  <Name> (4,034)
Sennoside A

>  <Synonyms> (4,034)
NSC 112929

>  <Target> (4,034)
MAO

>  <Form> (4,034)
Free Base

>  <CAS> (4,034)
81-27-6

>  <URL> (4,034)
http://selleckchem.com/products/sennoside-a.html

$$$$
Lomefloxacin hydrochloride.cdx
csChFnd80/01132616052D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (4,035)
8073

>  <Formula> (4,035)
C17H20ClF2N3O3

>  <MolWeight> (4,035)
387.8088064

>  <Cat> (4,035)
S2539

>  <Name> (4,035)
Lomefloxacin HCl

>  <Synonyms> (4,035)
N/A

>  <Target> (4,035)
Antibiotics

>  <Form> (4,035)
Hydrochloride

>  <CAS> (4,035)
98079-52-8

>  <URL> (4,035)
http://selleckchem.com/products/Lomefloxacin-hydrochloride-Maxaquin.html

$$$$
Hydralazine hydrochloride.cdx
csChFnd80/01132616052D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,036)
8074

>  <Formula> (4,036)
C8H9ClN4

>  <MolWeight> (4,036)
196.63686

>  <Cat> (4,036)
S2562

>  <Name> (4,036)
Hydralazine HCl

>  <Synonyms> (4,036)
N/A

>  <Target> (4,036)
Potassium Channel

>  <Form> (4,036)
Hydrochloride

>  <CAS> (4,036)
304-20-1

>  <URL> (4,036)
http://selleckchem.com/products/Hydralazine-hydrochloride.html

$$$$
PK-1587.cdx
csChFnd80/01132616052D

 45 50  0  0  0  0  0  0  0  0999 V2000
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>  <Synonyms> (4,037)
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>  <Target> (4,037)
mTOR,PI3K

>  <Form> (4,037)
Free Base

>  <CAS> (4,037)
1197160-78-3

>  <URL> (4,037)
http://selleckchem.com/products/pki587.html

$$$$
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>  <Formula> (4,038)
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>  <Name> (4,038)
Taladegib (LY2940680)

>  <Synonyms> (4,038)
N/A

>  <Target> (4,038)
Hedgehog/Smoothened

>  <Form> (4,038)
free base

>  <CAS> (4,038)
1258861-20-9

>  <URL> (4,038)
http://selleckchem.com/products/ly2940680.html

$$$$
NU-7441(KU-57788).cdx
csChFnd80/01132616052D

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>  <Formula> (4,039)
C25H19NO3S

>  <MolWeight> (4,039)
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>  <Cat> (4,039)
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NU7441 (KU-57788)

>  <Synonyms> (4,039)
N/A

>  <Target> (4,039)
CRISPR/Cas9,DNA-PK,mTOR,PI3K

>  <Form> (4,039)
free base

>  <CAS> (4,039)
503468-95-9

>  <URL> (4,039)
http://selleckchem.com/products/nu7441.html

$$$$
SCH 900776.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (4,040)
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>  <Formula> (4,040)
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>  <MolWeight> (4,040)
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>  <Cat> (4,040)
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>  <Name> (4,040)
MK-8776 (SCH 900776)

>  <Synonyms> (4,040)
N/A

>  <Target> (4,040)
CDK,Chk

>  <Form> (4,040)
Free Base

>  <CAS> (4,040)
891494-63-6

>  <URL> (4,040)
http://selleckchem.com/products/sch-900776.html

$$$$
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csChFnd80/01132616052D

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   13.3157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (4,041)
8083

>  <Formula> (4,041)
C25H29Cl3N2

>  <MolWeight> (4,041)
463.87016

>  <Cat> (4,041)
S1986

>  <Name> (4,041)
Meclizine 2HCl

>  <Synonyms> (4,041)
NSC 28728,Meclozine dihydrochloride

>  <Target> (4,041)
CAR,Histamine Receptor

>  <Form> (4,041)
Dihydrochloride

>  <CAS> (4,041)
1104-22-9

>  <URL> (4,041)
http://selleckchem.com/products/meclizine-dihydrochloride.html

$$$$
Procarbazine Hydrochloride.cdx
csChFnd80/01132616052D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.2829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.5829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (4,042)
8084

>  <Formula> (4,042)
C12H20ClN3O

>  <MolWeight> (4,042)
257.7597

>  <Cat> (4,042)
S1995

>  <Name> (4,042)
Procarbazine HCl

>  <Synonyms> (4,042)
NSC-77213 HCl

>  <Target> (4,042)
DNA/RNA Synthesis

>  <Form> (4,042)
Hydrochloride

>  <CAS> (4,042)
366-70-1

>  <URL> (4,042)
http://selleckchem.com/products/procarbazine-hydrochloride-matulane.html

$$$$
Ticlopidine hydrochloride.cdx
csChFnd80/01132616052D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.1544    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.8125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.5451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4662    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  2  1  0  0  0  0
M  END
>  <Mol_ID> (4,043)
8085

>  <Formula> (4,043)
C14H15Cl2NS

>  <MolWeight> (4,043)
300.2466

>  <Cat> (4,043)
S1984

>  <Name> (4,043)
Ticlopidine HCl

>  <Synonyms> (4,043)
N/A

>  <Target> (4,043)
P2 Receptor

>  <Form> (4,043)
Hydrochloride

>  <CAS> (4,043)
53885-35-1

>  <URL> (4,043)
http://selleckchem.com/products/ticlopidine-hydrochloride.html

$$$$

csChFnd80/01132616052D

 20 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9710   28.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2488   28.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1099   18.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   18.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
  1  2  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (4,044)
8086

>  <Formula> (4,044)
C6H13Li3O11

>  <MolWeight> (4,044)
281.98382

>  <Cat> (4,044)
S4519

>  <Name> (4,044)
Citric acid trilithium salt tetrahydrate

>  <Synonyms> (4,044)
Trilithium citrate tetrahydrate, Lithium citrate tribasic tetrahydrate

>  <Target> (4,044)
Others

>  <Form> (4,044)
free base

>  <CAS> (4,044)
6080-58-6

>  <URL> (4,044)
http://selleckchem.com/products/citric-acid-trilithium-salt-tetrahydrate.html

$$$$
S4586 4-Chloro-DL-phenylalanine.cdx
csChFnd80/01132616052D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0591    2.1227    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2715    2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    0.7227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840    2.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    4.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    2.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    2.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    2.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    0.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (4,045)
8087

>  <Formula> (4,045)
C9H10ClNO2

>  <MolWeight> (4,045)
199.6342

>  <Cat> (4,045)
S4586

>  <Name> (4,045)
4-Chloro-DL-phenylalanine

>  <Synonyms> (4,045)
Fenclonine, PCPA, CP-10188

>  <Target> (4,045)
Hydroxylase

>  <Form> (4,045)
Free Base

>  <CAS> (4,045)
7424-00-2

>  <URL> (4,045)
http://selleckchem.com/products/4-chloro-dl-phenylalanine.html

$$$$
LY2109761.cdx
csChFnd80/01132616052D

 33 38  0  0  0  0  0  0  0  0999 V2000
    4.1777    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6026    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6026    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8108    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0190    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2272    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4355    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6479    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8603    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8603    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6479    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4355    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652    6.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    6.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    7.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4979    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979    3.8056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5979    3.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2979    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5979    6.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979    6.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 24  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (4,046)
8090

>  <Formula> (4,046)
C26H27N5O2

>  <MolWeight> (4,046)
441.52488

>  <Cat> (4,046)
S2704

>  <Name> (4,046)
LY2109761

>  <Synonyms> (4,046)
N/A

>  <Target> (4,046)
Apoptosis related,Autophagy,TGF-beta/Smad

>  <Form> (4,046)
Free Base

>  <CAS> (4,046)
700874-71-1

>  <URL> (4,046)
http://selleckchem.com/products/ly2109761.html

$$$$
INCB28060.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (4,047)
8091

>  <Formula> (4,047)
C23H17FN6O

>  <MolWeight> (4,047)
412.4190832

>  <Cat> (4,047)
S2788

>  <Name> (4,047)
Capmatinib (INCB28060)

>  <Synonyms> (4,047)
INC280, NVP-INC280

>  <Target> (4,047)
Apoptosis related,c-Met,Wnt/beta-catenin

>  <Form> (4,047)
Free Base

>  <CAS> (4,047)
1029712-80-8

>  <URL> (4,047)
http://selleckchem.com/products/incb28060.html

$$$$
Plerixafor 8HCl.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (4,048)
8092

>  <Formula> (4,048)
C28H62Cl8N8

>  <MolWeight> (4,048)
794.46948

>  <Cat> (4,048)
S3013

>  <Name> (4,048)
Plerixafor (AMD3100) 8HCl

>  <Synonyms> (4,048)
JM 3100 8HCl,Plerixafor Octahydrochloride,AMD3100 octahydrochloride,SID791 octahydrochloride

>  <Target> (4,048)
CXCR,HIV

>  <Form> (4,048)
Octahydrochloride

>  <CAS> (4,048)
155148-31-5

>  <URL> (4,048)
http://selleckchem.com/products/plerixafor-8hcl-db06809.html

$$$$
Aloperine.cdx
csChFnd80/01132616052D

 21 24  0  0  0  0  0  0  0  0999 V2000
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  5 21  1  6  0  0  0
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>  <Mol_ID> (4,049)
8093

>  <Formula> (4,049)
C15H24N2

>  <MolWeight> (4,049)
232.36446

>  <Cat> (4,049)
S2420

>  <Name> (4,049)
Aloperine

>  <Synonyms> (4,049)
N/A

>  <Target> (4,049)
Antiviral,Bacterial

>  <Form> (4,049)
Free Base

>  <CAS> (4,049)
56293-29-9

>  <URL> (4,049)
http://selleckchem.com/products/aloperine.html

$$$$
LY364947.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (4,050)
8094

>  <Formula> (4,050)
C17H12N4

>  <MolWeight> (4,050)
272.30398

>  <Cat> (4,050)
S2805

>  <Name> (4,050)
LY364947

>  <Synonyms> (4,050)
HTS 466284

>  <Target> (4,050)
Casein Kinase,Mixed Lineage Kinase,RIP kinase,TGF-beta/Smad

>  <Form> (4,050)
Free Base

>  <CAS> (4,050)
396129-53-6

>  <URL> (4,050)
http://selleckchem.com/products/ly364947.html

$$$$
Torin 1.cdx
csChFnd80/01132616052D

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    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 25  1  0  0  0  0
 20 25  1  0  0  0  0
 12 18  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 28 32  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 42 45  2  0  0  0  0
 39 42  1  0  0  0  0
 29 36  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
>  <Mol_ID> (4,051)
8095

>  <Formula> (4,051)
C35H28F3N5O2

>  <MolWeight> (4,051)
607.6243296

>  <Cat> (4,051)
S2827

>  <Name> (4,051)
Torin 1

>  <Synonyms> (4,051)
N/A

>  <Target> (4,051)
Autophagy,mTOR

>  <Form> (4,051)
Free Base

>  <CAS> (4,051)
1222998-36-8

>  <URL> (4,051)
http://selleckchem.com/products/torin-1.html

$$$$
Ibandronate sodium.cdx
csChFnd80/01132616052D

 21 18  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.9573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    5.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    5.5673    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.9631    4.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1710    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    8.5043    0.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  5  6  1  0  0  0  0
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  3  4  1  0  0  0  0
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 16 17  2  0  0  0  0
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 16 19  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (4,052)
8096

>  <Formula> (4,052)
C9H25NNaO8P2

>  <MolWeight> (4,052)
360.233992

>  <Cat> (4,052)
S3148

>  <Name> (4,052)
Ibandronate sodium monohydrate

>  <Synonyms> (4,052)
BM-21.0955, BM-210955, RPR-102289A

>  <Target> (4,052)
Others

>  <Form> (4,052)
sodium monohydrate

>  <CAS> (4,052)
138926-19-9

>  <URL> (4,052)
http://selleckchem.com/products/ibandronate-sodium.html

$$$$
L-Arginine hydrochloride.cdx
csChFnd80/01132616052D

 13 11  0  0  0  0  0  0  0  0999 V2000
    8.4871    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.7342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9264    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (4,053)
8097

>  <Formula> (4,053)
C6H15ClN4O2

>  <MolWeight> (4,053)
210.6619

>  <Cat> (4,053)
S3174

>  <Name> (4,053)
L-Arginine HCl (L-Arg)

>  <Synonyms> (4,053)
(S)-(+)-Arginine hydrochloride

>  <Target> (4,053)
NOS

>  <Form> (4,053)
HCl

>  <CAS> (4,053)
1119-34-2

>  <URL> (4,053)
http://selleckchem.com/products/l-Arginine-hydrochloride.html

$$$$
Palonosetron HCl.cdx
csChFnd80/01132616052D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.1996    5.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996    3.8382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    2.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    2.6256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1005    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    6.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    6.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    5.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997    6.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6875    4.2591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6150    3.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2994    3.8382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0804    5.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0777    6.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9764    6.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4444    5.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1288    6.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5005    1.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    2.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6843    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
  6 11  1  0  0  0  0
  1 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 21 22  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17  2  1  1  0  0  0
  4 23  1  6  0  0  0
 17 24  1  6  0  0  0
M  END
>  <Mol_ID> (4,054)
8099

>  <Formula> (4,054)
C19H25ClN2O

>  <MolWeight> (4,054)
332.8676

>  <Cat> (4,054)
S3050

>  <Name> (4,054)
Palonosetron HCl

>  <Synonyms> (4,054)
RS 25259, RS 25259 197

>  <Target> (4,054)
5-HT Receptor

>  <Form> (4,054)
HCL

>  <CAS> (4,054)
135729-62-3

>  <URL> (4,054)
http://selleckchem.com/products/palonosetron-hcl.html

$$$$
TG 100713.cdx
csChFnd80/01132616052D

 19 21  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7 16  2  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
  8 18  1  0  0  0  0
  3 13  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
>  <Mol_ID> (4,055)
8100

>  <Formula> (4,055)
C12H10N6O

>  <MolWeight> (4,055)
254.2474

>  <Cat> (4,055)
S2870

>  <Name> (4,055)
TG100713

>  <Synonyms> (4,055)
N/A

>  <Target> (4,055)
PI3K

>  <Form> (4,055)
Free Base

>  <CAS> (4,055)
925705-73-3

>  <URL> (4,055)
http://selleckchem.com/products/tg-100713.html

$$$$
Solifenacin succinate.cdx
csChFnd80/01132616052D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.2000    6.0137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9000    4.8013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    8.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    9.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    9.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    8.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7880    6.4348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7156    5.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1810    7.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1782    9.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0770    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    7.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2294    8.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1569    4.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7164    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5039    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2915    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0791    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7164    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9288    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0791    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8666    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
  1 14  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 22 13  1  6  0  0  0
 22 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 33  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (4,056)
8101

>  <Formula> (4,056)
C27H32N2O6

>  <MolWeight> (4,056)
480.55278

>  <Cat> (4,056)
S3048

>  <Name> (4,056)
Solifenacin succinate

>  <Synonyms> (4,056)
YM905

>  <Target> (4,056)
AChR

>  <Form> (4,056)
Succinate

>  <CAS> (4,056)
242478-38-2

>  <URL> (4,056)
http://selleckchem.com/products/solifenacin-succinate.html

$$$$
Amprolium HCl.cdx
csChFnd80/01132616052D

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1903    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8952    5.9111    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3715    5.7653    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (4,057)
8103

>  <Formula> (4,057)
C14H20Cl2N4

>  <MolWeight> (4,057)
315.2414

>  <Cat> (4,057)
S4144

>  <Name> (4,057)
Amprolium HCl

>  <Synonyms> (4,057)
N/A

>  <Target> (4,057)
Vitamin

>  <Form> (4,057)
Hydrochloride

>  <CAS> (4,057)
137-88-2

>  <URL> (4,057)
http://selleckchem.com/products/amprolium-hcl.html

$$$$

csChFnd80/01132616052D

 39 40  0  0  0  0  0  0  0  0999 V2000
    7.7001    8.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4001   10.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    8.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3748    9.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0648    6.7751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0547    7.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4072    7.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6925    9.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7695    6.0505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7795    5.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1418    3.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    6.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6001    5.2250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7982    9.6401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8001    7.6498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5001    6.4374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4001    7.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0125    8.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7125    7.1374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8001    5.2250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7001    6.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4001    5.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    6.4374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3971    8.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1780    9.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7797    8.1736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4254   10.4110    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4154    9.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4901    5.4475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8991    1.4000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    9.8991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1 20  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
 22  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 32  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 30  2  0  0  0  0
 16 36  1  0  0  0  0
 17 31  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 37  1  6  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (4,058)
8105

>  <Formula> (4,058)
C18H20N8NaO8S3

>  <MolWeight> (4,058)
595.58497

>  <Cat> (4,058)
S4158

>  <Name> (4,058)
Ceftriaxone disodium salt hemi (heptahydrate)

>  <Synonyms> (4,058)
N/A

>  <Target> (4,058)
Antibiotics

>  <Form> (4,058)
disodium salt hemi

>  <CAS> (4,058)
104376-79-6

>  <URL> (4,058)
http://selleckchem.com/products/ceftriaxone-sodium-trihydrate.html

$$$$
Chloroquine phosphate.cdx
csChFnd80/01132616052D

 32 31  0  0  0  0  0  0  0  0999 V2000
    3.6275    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    4.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    6.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    6.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    3.3982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    3.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    7.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    4.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    8.2873    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.3927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    9.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    8.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    7.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    8.2866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    9.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    7.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241   10.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    8.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258    1.4433    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.0258    1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258    2.8433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258    0.0433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2258    1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4932    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6932    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
M  END
>  <Mol_ID> (4,059)
8106

>  <Formula> (4,059)
C18H32ClN3O8P2

>  <MolWeight> (4,059)
515.862502

>  <Cat> (4,059)
S4157

>  <Name> (4,059)
Chloroquine diphosphate

>  <Synonyms> (4,059)
N/A

>  <Target> (4,059)
Anti-infection,ATM/ATR,Autophagy,COVID-19,TLR

>  <Form> (4,059)
diphosphate

>  <CAS> (4,059)
50-63-5

>  <URL> (4,059)
http://selleckchem.com/products/chloroquine-phosphate.html

$$$$
BAM 7.cdx
csChFnd80/01132616052D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,060)
8110

>  <Formula> (4,060)
C21H19N5O2S

>  <MolWeight> (4,060)
405.47286

>  <Cat> (4,060)
S7105

>  <Name> (4,060)
BAM7

>  <Synonyms> (4,060)
N/A

>  <Target> (4,060)
Bcl-2

>  <Form> (4,060)
Free Base

>  <CAS> (4,060)
331244-89-4

>  <URL> (4,060)
http://selleckchem.com/products/bam7.html

$$$$
untitled.cdx
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>  <Mol_ID> (4,061)
8111

>  <Formula> (4,061)
C24H25ClFN5O3

>  <MolWeight> (4,061)
485.9384032

>  <Cat> (4,061)
S1019

>  <Name> (4,061)
Canertinib (CI-1033)

>  <Synonyms> (4,061)
PD183805

>  <Target> (4,061)
EGFR,HER2

>  <Form> (4,061)
Free Base

>  <CAS> (4,061)
267243-28-7

>  <URL> (4,061)
http://selleckchem.com/products/CI-1033(Canertinib).html

$$$$
untitled.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (4,062)
8112

>  <Formula> (4,062)
C31H42N6O4

>  <MolWeight> (4,062)
562.70298

>  <Cat> (4,062)
S1043

>  <Name> (4,062)
Tandutinib (MLN518)

>  <Synonyms> (4,062)
CT 53518, NSC726292, MLN518

>  <Target> (4,062)
FLT3

>  <Form> (4,062)
Free Base

>  <CAS> (4,062)
387867-13-2

>  <URL> (4,062)
http://selleckchem.com/products/Tandutinib-(MLN518).html

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (4,063)
8113

>  <Formula> (4,063)
C22H24BrFN4O2

>  <MolWeight> (4,063)
475.3539632

>  <Cat> (4,063)
S1046

>  <Name> (4,063)
Vandetanib (ZD6474)

>  <Synonyms> (4,063)
ZD6474

>  <Target> (4,063)
Apoptosis related,Autophagy,EGFR,ROS,VEGFR

>  <Form> (4,063)
free base

>  <CAS> (4,063)
443913-73-3

>  <URL> (4,063)
http://selleckchem.com/products/Vandetanib.html

$$$$
Enrofloxacin.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (4,064)
8114

>  <Formula> (4,064)
C19H22FN3O3

>  <MolWeight> (4,064)
359.3946832

>  <Cat> (4,064)
S3059

>  <Name> (4,064)
Enrofloxacin

>  <Synonyms> (4,064)
BAY-Vp2674, PD160788

>  <Target> (4,064)
Antibiotics

>  <Form> (4,064)
free base

>  <CAS> (4,064)
93106-60-6

>  <URL> (4,064)
http://selleckchem.com/products/enrofloxacin.html

$$$$
(R)-baclofen.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (4,065)
8116

>  <Formula> (4,065)
C10H12ClNO2

>  <MolWeight> (4,065)
213.66078

>  <Cat> (4,065)
S3072

>  <Name> (4,065)
(R)-baclofen

>  <Synonyms> (4,065)
STX 209

>  <Target> (4,065)
GABA Receptor

>  <Form> (4,065)
free base

>  <CAS> (4,065)
69308-37-8

>  <URL> (4,065)
http://selleckchem.com/products/r-baclofen.html

$$$$
untitled.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (4,066)
8117

>  <Formula> (4,066)
C21H46NO4P

>  <MolWeight> (4,066)
407.568001

>  <Cat> (4,066)
S3056

>  <Name> (4,066)
Miltefosine

>  <Synonyms> (4,066)
Hexadecylphosphocholine

>  <Target> (4,066)
Akt

>  <Form> (4,066)
free base

>  <CAS> (4,066)
58066-85-6

>  <URL> (4,066)
http://selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

$$$$
L-NAME HCl.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (4,067)
8118

>  <Formula> (4,067)
C7H16ClN5O4

>  <MolWeight> (4,067)
269.68604

>  <Cat> (4,067)
S2877

>  <Name> (4,067)
L-NAME HCl

>  <Synonyms> (4,067)
NG-Nitroarginine methyl ester, N-Nitro-L-arginine methylester

>  <Target> (4,067)
NOS

>  <Form> (4,067)
Hydrochloride

>  <CAS> (4,067)
51298-62-5

>  <URL> (4,067)
http://selleckchem.com/products/l-name-hcl.html

$$$$
NU7026.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (4,068)
8121

>  <Formula> (4,068)
C17H15NO3

>  <MolWeight> (4,068)
281.3059

>  <Cat> (4,068)
S2893

>  <Name> (4,068)
NU7026

>  <Synonyms> (4,068)
LY293646

>  <Target> (4,068)
Apoptosis related,DNA-PK,PI3K

>  <Form> (4,068)
Free Base

>  <CAS> (4,068)
154447-35-5

>  <URL> (4,068)
http://selleckchem.com/products/nu7026.html

$$$$
Mozavaptan.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (4,069)
8124

>  <Formula> (4,069)
C27H29N3O2

>  <MolWeight> (4,069)
427.53806

>  <Cat> (4,069)
S2920

>  <Name> (4,069)
Mozavaptan

>  <Synonyms> (4,069)
OPC-31260

>  <Target> (4,069)
Vasopressin Receptor

>  <Form> (4,069)
Free Base

>  <CAS> (4,069)
137975-06-5

>  <URL> (4,069)
http://selleckchem.com/products/mozavaptan.html

$$$$
Prazosin hydrochloride.cdx
csChFnd80/01132616052D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,070)
8125

>  <Formula> (4,070)
C19H22ClN5O4

>  <MolWeight> (4,070)
419.86208

>  <Cat> (4,070)
S1424

>  <Name> (4,070)
Prazosin HCl

>  <Synonyms> (4,070)
cp-12299-1

>  <Target> (4,070)
Adrenergic Receptor

>  <Form> (4,070)
Hydrochloride

>  <CAS> (4,070)
19237-84-4

>  <URL> (4,070)
http://selleckchem.com/products/Prazosin-hydrochloride.html

$$$$
Sarafloxacin hydrochloride.cdx
csChFnd80/01132616052D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,071)
8126

>  <Formula> (4,071)
C20H18ClF2N3O3

>  <MolWeight> (4,071)
421.8250264

>  <Cat> (4,071)
S1977

>  <Name> (4,071)
Sarafloxacin HCl

>  <Synonyms> (4,071)
A-56620 HCl

>  <Target> (4,071)
Antibiotics

>  <Form> (4,071)
Hydrochloride

>  <CAS> (4,071)
91296-87-6

>  <URL> (4,071)
http://selleckchem.com/products/sarafloxacin-hydrochloride.html

$$$$
LIQUID PRED (Lisinopril).cdx
csChFnd80/01132616052D

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,072)
8127

>  <Formula> (4,072)
C21H31N3O5

>  <MolWeight> (4,072)
405.48794

>  <Cat> (4,072)
S2076

>  <Name> (4,072)
Lisinopril dihydrate

>  <Synonyms> (4,072)
MK-521 dihydrate

>  <Target> (4,072)
ACE,RAAS

>  <Form> (4,072)
free base

>  <CAS> (4,072)
83915-83-7

>  <URL> (4,072)
http://selleckchem.com/products/lisinopril-zestril.html

$$$$
Fosinopril sodium.cdx
csChFnd80/01132616052D

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   14.0495   12.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2205    9.9807    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.8306    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.9223   10.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1782   14.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4572   14.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5898   15.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4435   16.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1645   17.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0319   16.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0  0  0  0
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  3 15  1  0  0  0  0
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  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 30 16  1  0  0  0  0
 27 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 34  2  0  0  0  0
 29 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (4,073)
8128

>  <Formula> (4,073)
C30H45NNaO7P

>  <MolWeight> (4,073)
585.644331

>  <Cat> (4,073)
S2095

>  <Name> (4,073)
Fosinopril Sodium

>  <Synonyms> (4,073)
SQ28555

>  <Target> (4,073)
ACE,RAAS

>  <Form> (4,073)
Sodium Salt

>  <CAS> (4,073)
88889-14-9

>  <URL> (4,073)
http://selleckchem.com/products/fosinopril-sodium-monopril.html

$$$$
Vinpocetine.cdx
csChFnd80/01132616052D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2044    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    6.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    3.5025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4807    4.2025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4807    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    6.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6974    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    4.8976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4807    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  5  4  2  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  7 14  1  0  0  0  0
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 16 10  1  0  0  0  0
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 14 20  1  0  0  0  0
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 23 24  1  0  0  0  0
 10 25  1  6  0  0  0
 16 26  1  6  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (4,074)
8129

>  <Formula> (4,074)
C22H26N2O2

>  <MolWeight> (4,074)
350.45404

>  <Cat> (4,074)
S2110

>  <Name> (4,074)
Vinpocetine

>  <Synonyms> (4,074)
RGH-4405,Ethyl apovincaminate,AY 27255

>  <Target> (4,074)
Sodium Channel

>  <Form> (4,074)
free base

>  <CAS> (4,074)
42971-09-5

>  <URL> (4,074)
http://selleckchem.com/products/vinpocetine-cavinton.html

$$$$
SULFAPYRIDINE (sulfapyridine).cdx
csChFnd80/01132616052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (4,075)
8133

>  <Formula> (4,075)
C11H11N3O2S

>  <MolWeight> (4,075)
249.28894

>  <Cat> (4,075)
S1617

>  <Name> (4,075)
Sulfapyridine

>  <Synonyms> (4,075)
N/A

>  <Target> (4,075)
Bacterial

>  <Form> (4,075)
free base

>  <CAS> (4,075)
144-83-2

>  <URL> (4,075)
http://selleckchem.com/products/Sulfapyridine(Dagenan).html

$$$$
RGD peptide.cdx
csChFnd80/01132616052D

 24 23  0  0  0  0  0  0  0  0999 V2000
    8.4860    2.1137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2738    1.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4816    3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    1.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    4.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9106    2.1092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7028    0.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    3.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4290    1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4290    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    3.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  2  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (4,076)
8134

>  <Formula> (4,076)
C12H22N6O6

>  <MolWeight> (4,076)
346.33968

>  <Cat> (4,076)
S8008

>  <Name> (4,076)
RGD (Arg-Gly-Asp) Peptides

>  <Synonyms> (4,076)
N/A

>  <Target> (4,076)
Integrin

>  <Form> (4,076)
free base

>  <CAS> (4,076)
99896-85-2

>  <URL> (4,076)
http://selleckchem.com/products/rgd-arg-gly-asp-peptides.html

$$$$
Plerixafor.cdx
csChFnd80/01132616052D

 36 38  0  0  0  0  0  0  0  0999 V2000
   12.2008    4.6170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0700    6.1884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0880   10.2369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6882    2.7543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 16 15  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 28 19  1  0  0  0  0
 26 20  1  0  0  0  0
 21 23  1  0  0  0  0
 25 21  1  0  0  0  0
 22 24  1  0  0  0  0
 27 22  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 34  1  0  0  0  0
 36 35  1  0  0  0  0
M  END
>  <Mol_ID> (4,077)
8136

>  <Formula> (4,077)
C28H54N8

>  <MolWeight> (4,077)
502.78196

>  <Cat> (4,077)
S8030

>  <Name> (4,077)
Plerixafor (AMD3100)

>  <Synonyms> (4,077)
JM 3100, SID791

>  <Target> (4,077)
CXCR,HIV

>  <Form> (4,077)
Free Base

>  <CAS> (4,077)
110078-46-1

>  <URL> (4,077)
http://selleckchem.com/products/plerixafor.html

$$$$
Pemirolast potassium.cdx
csChFnd80/01132616052D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8493    3.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    3.7345    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    6.2107    5.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    3.5579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    5.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1714    4.7264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4649    5.8696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1914    2.2957    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (4,078)
8137

>  <Formula> (4,078)
C10H7KN6O

>  <MolWeight> (4,078)
266.30048

>  <Cat> (4,078)
S4008

>  <Name> (4,078)
Pemirolast potassium

>  <Synonyms> (4,078)
BMY26517

>  <Target> (4,078)
Histamine Receptor

>  <Form> (4,078)
Potassium

>  <CAS> (4,078)
100299-08-9

>  <URL> (4,078)
http://selleckchem.com/products/pemirolast-bmy-26517-potassium.html

$$$$
Hexamethonium bromide.cdx
csChFnd80/01132616052D

 16 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.7725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.0725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629    0.2066    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    9.9897    2.6944    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (4,079)
8140

>  <Formula> (4,079)
C12H30Br2N2

>  <MolWeight> (4,079)
362.188

>  <Cat> (4,079)
S4069

>  <Name> (4,079)
Hexamethonium?Dibromide

>  <Synonyms> (4,079)
N/A

>  <Target> (4,079)
AChR

>  <Form> (4,079)
Bromide

>  <CAS> (4,079)
55-97-0

>  <URL> (4,079)
http://selleckchem.com/products/hexamethonium-bromide.html

$$$$
Flavoxate HCL.cdx
csChFnd80/01132616052D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.3783    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    4.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    4.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    6.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    4.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    7.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1964    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    8.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1964    6.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3947    4.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    9.6972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3947    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302   10.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   10.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302   11.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   11.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   12.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5789    9.7292    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (4,080)
8141

>  <Formula> (4,080)
C24H26ClNO4

>  <MolWeight> (4,080)
427.92054

>  <Cat> (4,080)
S4027

>  <Name> (4,080)
Flavoxate HCl

>  <Synonyms> (4,080)
NSC-114649

>  <Target> (4,080)
AChR

>  <Form> (4,080)
hydrochloride

>  <CAS> (4,080)
3717-88-2

>  <URL> (4,080)
http://selleckchem.com/products/flavoxate-hcl.html

$$$$
Succinylcholine Chloride Dihydrate.cdx
csChFnd80/01132616052D

 24 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.2492    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3448    5.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7350    5.4102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8808    6.1809    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    7.8746    4.7803    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (4,081)
8143

>  <Formula> (4,081)
C14H34Cl2N2O6

>  <MolWeight> (4,081)
397.33556

>  <Cat> (4,081)
S4121

>  <Name> (4,081)
Succinylcholine Chloride Dihydrate

>  <Synonyms> (4,081)
Suxamethonium Chloride Dihydrate

>  <Target> (4,081)
AChR

>  <Form> (4,081)
Chloride

>  <CAS> (4,081)
6101-15-1

>  <URL> (4,081)
http://selleckchem.com/products/succinylcholine-suxamethonium-chloride-dihydrate.html

$$$$
Terbutaline sulfate.cdx
csChFnd80/01132616052D

 37 36  0  0  0  0  0  0  0  0999 V2000
    8.9399   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274   11.2317    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1566   11.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399    9.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5150   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274   12.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3733   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    8.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3026   11.2317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3733    9.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5857   11.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0901   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901   11.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777    9.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901    9.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274    4.2073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1566    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5150    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3733    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3026    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3733    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5857    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0901    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901    4.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901    2.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    7.3065    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    6.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    8.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
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M  END
>  <Mol_ID> (4,082)
8144

>  <Formula> (4,082)
C24H40N2O10S

>  <MolWeight> (4,082)
548.6468

>  <Cat> (4,082)
S4127

>  <Name> (4,082)
Terbutaline Sulfate

>  <Synonyms> (4,082)
Terbutaline hemisulfate

>  <Target> (4,082)
Adrenergic Receptor

>  <Form> (4,082)
Sulfate

>  <CAS> (4,082)
23031-32-5

>  <URL> (4,082)
http://selleckchem.com/products/terbutaline-sulfate.html

$$$$
NVP-TAE684.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (4,083)
8145

>  <Formula> (4,083)
C30H40ClN7O3S

>  <MolWeight> (4,083)
614.2017

>  <Cat> (4,083)
S1108

>  <Name> (4,083)
TAE684 (NVP-TAE684)

>  <Synonyms> (4,083)
N/A

>  <Target> (4,083)
ALK,Apoptosis related

>  <Form> (4,083)
Free Base

>  <CAS> (4,083)
761439-42-3

>  <URL> (4,083)
http://selleckchem.com/products/NVP-TAE684.html

$$$$
SGX-523 .cdx
csChFnd80/01132616052D

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>  <Mol_ID> (4,084)
8146

>  <Formula> (4,084)
C18H13N7S

>  <MolWeight> (4,084)
359.40772

>  <Cat> (4,084)
S1112

>  <Name> (4,084)
SGX-523

>  <Synonyms> (4,084)
N/A

>  <Target> (4,084)
c-Met

>  <Form> (4,084)
free base

>  <CAS> (4,084)
1022150-57-7

>  <URL> (4,084)
http://selleckchem.com/products/SGX-523.html

$$$$
untitled.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (4,085)
8147

>  <Formula> (4,085)
C21H16N6O2S2

>  <MolWeight> (4,085)
448.52074

>  <Cat> (4,085)
S1118

>  <Name> (4,085)
XL147 analogue

>  <Synonyms> (4,085)
SAR245408

>  <Target> (4,085)
Apoptosis related,PI3K

>  <Form> (4,085)
Free Base

>  <CAS> (4,085)
956958-53-5

>  <URL> (4,085)
http://selleckchem.com/products/XL147.html

$$$$
s1023.cdx
csChFnd80/01132616052D

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    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0409    5.5720    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  3  0  0  0  0
 21 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (4,086)
8148

>  <Formula> (4,086)
C22H24ClN3O4

>  <MolWeight> (4,086)
429.89666

>  <Cat> (4,086)
S1023

>  <Name> (4,086)
Erlotinib (OSI-774) HCl

>  <Synonyms> (4,086)
CP358774, NSC 718781,OSI-774 HCl

>  <Target> (4,086)
Autophagy,EGFR

>  <Form> (4,086)
Hydrochloride

>  <CAS> (4,086)
183319-69-9

>  <URL> (4,086)
http://selleckchem.com/products/Erlotinib-Hydrochloride.html

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/01132616052D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    7.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    8.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6701    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    4.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.3181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915    2.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5561    2.7012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579    1.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9084    2.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185    4.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1938    1.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2708    0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6231    0.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6130    1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2507    2.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8984    3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2843    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2372    3.9529    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.8748    5.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5895    3.5906    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9888    1.1030    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 16  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (4,087)
8149

>  <Formula> (4,087)
C16H15BrClN5O4S

>  <MolWeight> (4,087)
488.7434

>  <Cat> (4,087)
S1205

>  <Name> (4,087)
PIK-75 HCl

>  <Synonyms> (4,087)
N/A

>  <Target> (4,087)
DNA-PK,PI3K

>  <Form> (4,087)
Hydrochloride

>  <CAS> (4,087)
372196-77-5

>  <URL> (4,087)
http://selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
Imiquimod.cdx
csChFnd80/01132616052D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.7764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3999    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7646    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6981    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1957    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  5  1  0  0  0  0
  6 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (4,088)
8150

>  <Formula> (4,088)
C14H16N4

>  <MolWeight> (4,088)
240.30364

>  <Cat> (4,088)
S1211

>  <Name> (4,088)
Imiquimod (R-837)

>  <Synonyms> (4,088)
Aldara,R-837, S-26308

>  <Target> (4,088)
Immunology & Inflammation related

>  <Form> (4,088)
free base

>  <CAS> (4,088)
99011-02-6

>  <URL> (4,088)
http://selleckchem.com/products/Imiquimod.html

$$$$
Camptothecine.cdx
csChFnd80/01132616052D

 26 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    1.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    1.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  1  1  0  0  0
 16 17  1  0  0  0  0
  3 18  1  6  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 13  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (4,089)
8151

>  <Formula> (4,089)
C20H16N2O4

>  <MolWeight> (4,089)
348.35204

>  <Cat> (4,089)
S1288

>  <Name> (4,089)
Camptothecin (NSC-100880)

>  <Synonyms> (4,089)
CPT, Campathecin, (S)-(+)-Camptothecin

>  <Target> (4,089)
ADC Cytotoxin,Apoptosis related,MicroRNA,Topoisomerase

>  <Form> (4,089)
Free Base

>  <CAS> (4,089)
7689-03-4

>  <URL> (4,089)
http://selleckchem.com/products/Camptothecine.html

$$$$
Oxibendazole.cdx
csChFnd80/01132616052D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8329    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    3.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5073    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9024    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8097    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (4,090)
8152

>  <Formula> (4,090)
C12H15N3O3

>  <MolWeight> (4,090)
249.2658

>  <Cat> (4,090)
S1851

>  <Name> (4,090)
Oxibendazole

>  <Synonyms> (4,090)
N/A

>  <Target> (4,090)
Parasite

>  <Form> (4,090)
Free Base

>  <CAS> (4,090)
20559-55-1

>  <URL> (4,090)
http://selleckchem.com/products/oxibendazole.html

$$$$
Danofloxacin mesylate.cdx
csChFnd80/01132616052D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.2474    5.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4337    4.7510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2577    6.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9512    4.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4337    3.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6567    5.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4600    7.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9930    7.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386    5.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1183    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537    2.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6567    6.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4600    8.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    6.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357    4.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8692    7.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4842    7.5419    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775    5.0749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9877    5.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0713    6.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8692    8.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    7.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507    4.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    5.6707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1863    5.0384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1236    3.8519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
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 18 27  1  1  0  0  0
 19 24  1  0  0  0  0
 22 24  1  0  0  0  0
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 24 25  1  0  0  0  0
 24 28  1  6  0  0  0
 25 26  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (4,091)
8154

>  <Formula> (4,091)
C20H24FN3O6S

>  <MolWeight> (4,091)
453.4844632

>  <Cat> (4,091)
S3058

>  <Name> (4,091)
Danofloxacin Mesylate

>  <Synonyms> (4,091)
CP-76136-27

>  <Target> (4,091)
Bacterial

>  <Form> (4,091)
Mesylate

>  <CAS> (4,091)
119478-55-6

>  <URL> (4,091)
http://selleckchem.com/products/danofloxacin-mesylate.html

$$$$
Ellagic acid.cdx
csChFnd80/01132616052D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
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 10  5  2  0  0  0  0
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 13  6  2  0  0  0  0
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 15 16  1  0  0  0  0
 16  1  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 19  2  0  0  0  0
  9 20  1  0  0  0  0
  8 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (4,092)
8155

>  <Formula> (4,092)
C14H6O8

>  <MolWeight> (4,092)
302.19264

>  <Cat> (4,092)
S1327

>  <Name> (4,092)
Ellagic acid

>  <Synonyms> (4,092)
Elagostasine, Gallogen

>  <Target> (4,092)
Topoisomerase

>  <Form> (4,092)
free base

>  <CAS> (4,092)
476-66-4

>  <URL> (4,092)
http://selleckchem.com/products/Ellagic-acid.html

$$$$
Ketoconazole.cdx
csChFnd80/01132616052D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.3005   11.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382    9.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    9.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6428   10.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6528   11.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   12.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   13.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   14.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9718   12.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7235    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
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 18 19  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 20 23  1  1  0  0  0
 20 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (4,093)
8156

>  <Formula> (4,093)
C26H28Cl2N4O4

>  <MolWeight> (4,093)
531.43092

>  <Cat> (4,093)
S1353

>  <Name> (4,093)
Ketoconazole (R 41400)

>  <Synonyms> (4,093)
R 41400

>  <Target> (4,093)
Androgen Receptor,Fungal,P450 (e.g. CYP17)

>  <Form> (4,093)
free base

>  <CAS> (4,093)
65277-42-1

>  <URL> (4,093)
http://selleckchem.com/products/Ketoconazole.html

$$$$
bms-707035.cdx
csChFnd80/01132616052D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.6406    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 17 18  2  0  0  0  0
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 22 18  1  0  0  0  0
 19 23  2  0  0  0  0
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M  END
>  <Mol_ID> (4,094)
8157

>  <Formula> (4,094)
C18H11N3O2S

>  <MolWeight> (4,094)
333.36384

>  <Cat> (4,094)
S1360

>  <Name> (4,094)
GSK1059615

>  <Synonyms> (4,094)
N/A

>  <Target> (4,094)
mTOR,PI3K

>  <Form> (4,094)
Free Base

>  <CAS> (4,094)
958852-01-2

>  <URL> (4,094)
http://selleckchem.com/products/GSK1059615.html

$$$$
Marbofloxacin.cdx
csChFnd80/01132616052D

 26 29  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (4,095)
8160

>  <Formula> (4,095)
C17H19FN4O4

>  <MolWeight> (4,095)
362.3555632

>  <Cat> (4,095)
S1464

>  <Name> (4,095)
Marbofloxacin

>  <Synonyms> (4,095)
N/A

>  <Target> (4,095)
Topoisomerase

>  <Form> (4,095)
free base

>  <CAS> (4,095)
115550-35-1

>  <URL> (4,095)
http://selleckchem.com/products/Marbofloxacin.html

$$$$
IRBESARTAN (irbesartan).cdx
csChFnd80/01132616052D

 32 36  0  0  0  0  0  0  0  0999 V2000
    6.8479    5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (4,096)
8161

>  <Formula> (4,096)
C25H28N6O

>  <MolWeight> (4,096)
428.52942

>  <Cat> (4,096)
S1507

>  <Name> (4,096)
Irbesartan

>  <Synonyms> (4,096)
BMS-186295, SR-47436,APROVEL

>  <Target> (4,096)
Angiotensin Receptor

>  <Form> (4,096)
free base

>  <CAS> (4,096)
138402-11-6

>  <URL> (4,096)
http://selleckchem.com/products/Irbesartan(Avapro).html

$$$$
CHIBROXIN (norfloxacin).cdx
csChFnd80/01132616052D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
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 13 14  1  0  0  0  0
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 11 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (4,097)
8162

>  <Formula> (4,097)
C16H18FN3O3

>  <MolWeight> (4,097)
319.3308232

>  <Cat> (4,097)
S1509

>  <Name> (4,097)
Norfloxacin

>  <Synonyms> (4,097)
MK-0366

>  <Target> (4,097)
Topoisomerase

>  <Form> (4,097)
free base

>  <CAS> (4,097)
70458-96-7

>  <URL> (4,097)
http://selleckchem.com/products/Norfloxacin(Norxacin).html

$$$$
CCT129202.cdx
csChFnd80/01132616052D

 34 38  0  0  0  0  0  0  0  0999 V2000
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 33 34  1  0  0  0  0
 34 30  2  0  0  0  0
M  END
>  <Mol_ID> (4,098)
8163

>  <Formula> (4,098)
C23H25ClN8OS

>  <MolWeight> (4,098)
497.0156

>  <Cat> (4,098)
S1519

>  <Name> (4,098)
CCT129202

>  <Synonyms> (4,098)
N/A

>  <Target> (4,098)
Aurora Kinase

>  <Form> (4,098)
Free Base

>  <CAS> (4,098)
942947-93-5

>  <URL> (4,098)
http://selleckchem.com/products/CCT129202.html

$$$$
Tripelennamine hydrochloride.cdx
csChFnd80/01132616052D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.8000    4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.7206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.2957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4000    4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.0833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 18  1  0  0  0  0
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M  END
>  <Mol_ID> (4,099)
8164

>  <Formula> (4,099)
C16H22ClN3

>  <MolWeight> (4,099)
291.81898

>  <Cat> (4,099)
S3146

>  <Name> (4,099)
Tripelennamine HCl

>  <Synonyms> (4,099)
Pyribenzamine HCl

>  <Target> (4,099)
Histamine Receptor

>  <Form> (4,099)
HCl

>  <CAS> (4,099)
154-69-8

>  <URL> (4,099)
http://selleckchem.com/products/tripelennamine-hydrochloride.html

$$$$
RISPERIDONE (risperidone).cdx
csChFnd80/01132616052D

 30 34  0  0  0  0  0  0  0  0999 V2000
   12.6402    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8526    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4320    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8526    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8031    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8031    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0155    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3824    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2361    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1251    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (4,100)
8167

>  <Formula> (4,100)
C23H27FN4O2

>  <MolWeight> (4,100)
410.4844832

>  <Cat> (4,100)
S1615

>  <Name> (4,100)
Risperidone

>  <Synonyms> (4,100)
R-64766

>  <Target> (4,100)
5-HT Receptor

>  <Form> (4,100)
free base

>  <CAS> (4,100)
106266-06-2

>  <URL> (4,100)
http://selleckchem.com/products/Risperidone(Risperdal).html

$$$$
ALDOMET (methyldopa).cdx
csChFnd80/01132616052D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 10 15  1  6  0  0  0
M  END
>  <Mol_ID> (4,101)
8169

>  <Formula> (4,101)
C10H13NO4

>  <MolWeight> (4,101)
211.21452

>  <Cat> (4,101)
S1642

>  <Name> (4,101)
Methyldopa

>  <Synonyms> (4,101)
N/A

>  <Target> (4,101)
5-HT Receptor,Adrenergic Receptor,Decarboxylase,Dopamine Receptor

>  <Form> (4,101)
free base

>  <CAS> (4,101)
555-30-6

>  <URL> (4,101)
http://selleckchem.com/products/Methyldopa(Aldomet).html

$$$$
DEMADEX (torsemide).cdx
csChFnd80/01132616052D

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.2494    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.9951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    8.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7411    8.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 15 23  2  0  0  0  0
 15 24  2  0  0  0  0
M  END
>  <Mol_ID> (4,102)
8170

>  <Formula> (4,102)
C16H20N4O3S

>  <MolWeight> (4,102)
348.42

>  <Cat> (4,102)
S1698

>  <Name> (4,102)
Torsemide

>  <Synonyms> (4,102)
AC-4464, JDL-464

>  <Target> (4,102)
Chloride Channel

>  <Form> (4,102)
free base

>  <CAS> (4,102)
56211-40-6

>  <URL> (4,102)
http://selleckchem.com/products/Torsemide(Demadex).html

$$$$
EPLERENONE (eplerenone).cdx
csChFnd80/01132616052D

 32 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    3.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4345    7.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1693    7.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    9.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    2.5028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9704    2.9803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
 12 20  1  1  0  0  0
 14 21  1  6  0  0  0
 10 21  1  6  0  0  0
  8 22  1  6  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 17 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 29  1  1  0  0  0
 28 30  2  0  0  0  0
  9 31  1  1  0  0  0
 11 32  1  6  0  0  0
M  END
>  <Mol_ID> (4,103)
8171

>  <Formula> (4,103)
C24H30O6

>  <MolWeight> (4,103)
414.4914

>  <Cat> (4,103)
S1707

>  <Name> (4,103)
Eplerenone (CGP 30083)

>  <Synonyms> (4,103)
CGP 30083, SC-66110

>  <Target> (4,103)
Mineralocorticoid Receptor

>  <Form> (4,103)
free base

>  <CAS> (4,103)
107724-20-9

>  <URL> (4,103)
http://selleckchem.com/products/Eplerenone(Inspra).html

$$$$
Deferiprone.cdx
csChFnd80/01132616052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  2  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (4,104)
8172

>  <Formula> (4,104)
C7H9NO2

>  <MolWeight> (4,104)
139.15186

>  <Cat> (4,104)
S4067

>  <Name> (4,104)
Deferiprone

>  <Synonyms> (4,104)
CP20

>  <Target> (4,104)
Others

>  <Form> (4,104)
Free Base

>  <CAS> (4,104)
30652-11-0

>  <URL> (4,104)
http://selleckchem.com/products/deferiprone.html

$$$$
Sodium butyrate.cdx
csChFnd80/01132616052D

  7  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (4,105)
8174

>  <Formula> (4,105)
C4H7NaO2

>  <MolWeight> (4,105)
110.08695

>  <Cat> (4,105)
S1999

>  <Name> (4,105)
Sodium butyrate

>  <Synonyms> (4,105)
NaB, Butanoic acid sodium salt

>  <Target> (4,105)
Apoptosis related,Autophagy,HDAC

>  <Form> (4,105)
Sodium Salt

>  <CAS> (4,105)
156-54-7

>  <URL> (4,105)
http://selleckchem.com/products/Sodium-butyrate.html

$$$$
Sodium orthovanadate.cdx
csChFnd80/01132616052D

  8  4  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.0951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1000    2.0951    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.0951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4780    1.1175    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.0780    1.1175    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.7780   -0.2825    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (4,106)
8175

>  <Formula> (4,106)
Na3O4V

>  <MolWeight> (4,106)
183.90841

>  <Cat> (4,106)
S2000

>  <Name> (4,106)
Sodium orthovanadate

>  <Synonyms> (4,106)
N/A

>  <Target> (4,106)
ATPase

>  <Form> (4,106)
Sodium Salt

>  <CAS> (4,106)
13721-39-6

>  <URL> (4,106)
http://selleckchem.com/products/Sodium-orthovanadate.html

$$$$
Taurine.cdx
csChFnd80/01132616052D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,107)
8176

>  <Formula> (4,107)
C2H7NO3S

>  <MolWeight> (4,107)
125.14688

>  <Cat> (4,107)
S2008

>  <Name> (4,107)
Taurine

>  <Synonyms> (4,107)
N/A

>  <Target> (4,107)
Others

>  <Form> (4,107)
free base

>  <CAS> (4,107)
107-35-7

>  <URL> (4,107)
http://selleckchem.com/products/Taurine.html

$$$$
Rheochrysidin.cdx
csChFnd80/01132616052D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (4,108)
8177

>  <Formula> (4,108)
C16H12O5

>  <MolWeight> (4,108)
284.26348

>  <Cat> (4,108)
S2395

>  <Name> (4,108)
Rheochrysidin

>  <Synonyms> (4,108)
Physcione

>  <Target> (4,108)
Anti-infection

>  <Form> (4,108)
Free Base

>  <CAS> (4,108)
521-61-9

>  <URL> (4,108)
http://selleckchem.com/products/Rheochrysidin-Physcione.html

$$$$
Fudosteine.cdx
csChFnd80/01132616052D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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M  END
>  <Mol_ID> (4,109)
8178

>  <Formula> (4,109)
C6H13NO3S

>  <MolWeight> (4,109)
179.23732

>  <Cat> (4,109)
S2129

>  <Name> (4,109)
Fudosteine

>  <Synonyms> (4,109)
N/A

>  <Target> (4,109)
Others

>  <Form> (4,109)
free base

>  <CAS> (4,109)
13189-98-5

>  <URL> (4,109)
http://selleckchem.com/products/Fudosteine.html

$$$$
NEURONTIN (gabapentin).cdx
csChFnd80/01132616052D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,110)
8179

>  <Formula> (4,110)
C9H17NO2

>  <MolWeight> (4,110)
171.23678

>  <Cat> (4,110)
S2133

>  <Name> (4,110)
Gabapentin

>  <Synonyms> (4,110)
N/A

>  <Target> (4,110)
GABA Receptor

>  <Form> (4,110)
Free Base

>  <CAS> (4,110)
60142-96-3

>  <URL> (4,110)
http://selleckchem.com/products/Gabapentin(Neurontin).html

$$$$
Neratinib.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (4,111)
8181

>  <Formula> (4,111)
C30H29ClN6O3

>  <MolWeight> (4,111)
557.04266

>  <Cat> (4,111)
S2150

>  <Name> (4,111)
Neratinib (HKI-272)

>  <Synonyms> (4,111)
N/A

>  <Target> (4,111)
EGFR,HER2

>  <Form> (4,111)
free base

>  <CAS> (4,111)
698387-09-6

>  <URL> (4,111)
http://selleckchem.com/products/Neratinib(HKI-272).html

$$$$
R 788.cdx
csChFnd80/01132616052D

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   16.9489    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8505    4.8940    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4506    4.8940    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 30 32  2  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (4,112)
8182

>  <Formula> (4,112)
C23H24FN6Na2O9P

>  <MolWeight> (4,112)
624.4231642

>  <Cat> (4,112)
S2206

>  <Name> (4,112)
Fostamatinib (R788) disodium

>  <Synonyms> (4,112)
Tamatinib Fosdium

>  <Target> (4,112)
Syk

>  <Form> (4,112)
Sodium Salt

>  <CAS> (4,112)
1025687-58-4

>  <URL> (4,112)
http://selleckchem.com/products/R788(Fostamatinib-disodium).html

$$$$
(-)-Huperzine A.cdx
csChFnd80/01132616052D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2889    4.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    4.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014    4.9854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6513    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    6.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    7.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    6.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614    5.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    2.4207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7613    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 10  5  1  0  0  0  0
  3 13  1  6  0  0  0
  5 14  1  1  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (4,113)
8183

>  <Formula> (4,113)
C15H18N2O

>  <MolWeight> (4,113)
242.31622

>  <Cat> (4,113)
S2251

>  <Name> (4,113)
(-)-Huperzine A (HupA)

>  <Synonyms> (4,113)
N/A

>  <Target> (4,113)
AChR,GluR

>  <Form> (4,113)
Free Base

>  <CAS> (4,113)
102518-79-6

>  <URL> (4,113)
http://selleckchem.com/products/(-)-Huperzine-A.html

$$$$
Diosmin.cdx
csChFnd80/01132616052D

 43 47  0  0  0  0  0  0  0  0999 V2000
    1.2082   11.8830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082   10.4830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    9.7830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.8830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207   12.5830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   12.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   13.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  6  0  0  0
  5  9  1  6  0  0  0
  6 10  1  1  0  0  0
  3 11  1  1  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 15 19  1  1  0  0  0
 17 20  1  1  0  0  0
 14 21  1  6  0  0  0
 16 22  1  6  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 26  1  0  0  0  0
 27 33  1  0  0  0  0
 32 34  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (4,114)
8184

>  <Formula> (4,114)
C28H32O15

>  <MolWeight> (4,114)
608.54468

>  <Cat> (4,114)
S2292

>  <Name> (4,114)
Diosmin

>  <Synonyms> (4,114)
N/A

>  <Target> (4,114)
AhR

>  <Form> (4,114)
Free Base

>  <CAS> (4,114)
520-27-4

>  <URL> (4,114)
http://selleckchem.com/products/Diosmin.html

$$$$
Donepezil HCl.cdx
csChFnd80/01132616052D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.7927    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1295    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2621    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    6.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6167    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2989    3.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8787    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9442    5.5606    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (4,115)
8185

>  <Formula> (4,115)
C24H30ClNO3

>  <MolWeight> (4,115)
415.9529

>  <Cat> (4,115)
S2462

>  <Name> (4,115)
Donepezil HCl

>  <Synonyms> (4,115)
N/A

>  <Target> (4,115)
AChR

>  <Form> (4,115)
Hydrochloride

>  <CAS> (4,115)
120011-70-3

>  <URL> (4,115)
http://selleckchem.com/products/Donepezil-hydrochloride(Aricept).html

$$$$
Itraconazole.cdx
csChFnd80/01132616052D

 49 55  0  0  0  0  0  0  0  0999 V2000
   13.1467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6516    2.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6321    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    2.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    3.6075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0239    0.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9152    1.3875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   28.1897    1.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7694    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3184    1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9540    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5589    4.1158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7360    5.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045    4.8158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4045    3.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360    2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    6.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    4.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    5.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    3.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    2.1146    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3676    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0287    7.1546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4114    6.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0470    8.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    9.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    8.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
  8 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 33 36  1  1  0  0  0
 33 37  1  6  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 42 43  1  0  0  0  0
 40 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 45  1  0  0  0  0
M  END
>  <Mol_ID> (4,116)
8186

>  <Formula> (4,116)
C35H38Cl2N8O4

>  <MolWeight> (4,116)
705.63342

>  <Cat> (4,116)
S2476

>  <Name> (4,116)
Itraconazole?(R 51211)

>  <Synonyms> (4,116)
R 51211

>  <Target> (4,116)
Autophagy,Fungal,Hedgehog/Smoothened,P450 (e.g. CYP17)

>  <Form> (4,116)
free base

>  <CAS> (4,116)
84625-61-6

>  <URL> (4,116)
http://selleckchem.com/products/Itraconazole(Sporanox).html

$$$$
Neostigmine bromide.cdx
csChFnd80/01132616052D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4429    0.6951    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (4,117)
8187

>  <Formula> (4,117)
C12H19BrN2O2

>  <MolWeight> (4,117)
303.19546

>  <Cat> (4,117)
S2490

>  <Name> (4,117)
Neostigmine Bromide

>  <Synonyms> (4,117)
N/A

>  <Target> (4,117)
AChR

>  <Form> (4,117)
Bromide

>  <CAS> (4,117)
114-80-7

>  <URL> (4,117)
http://selleckchem.com/products/Neostigmine-bromide(Prostigmin).html

$$$$
Salbutamol sulfate.cdx
csChFnd80/01132616052D

 22 21  0  0  0  0  0  0  0  0999 V2000
    6.0664    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    6.1683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6415    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    7.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    6.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.4683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    3.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (4,118)
8188

>  <Formula> (4,118)
C13H23NO7S

>  <MolWeight> (4,118)
337.38922

>  <Cat> (4,118)
S2507

>  <Name> (4,118)
Salbutamol Sulfate

>  <Synonyms> (4,118)
Albuterol, Ventolin, Aerolin, Ventorlin, Asthalin, Asthavent

>  <Target> (4,118)
Adrenergic Receptor

>  <Form> (4,118)
Sulfate

>  <CAS> (4,118)
51022-70-9

>  <URL> (4,118)
http://selleckchem.com/products/Salbutamol-sulfate(Albuterol).html

$$$$
Methacycline hydrochloride.cdx
csChFnd80/01132616052D

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    5.8771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.5771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.5771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.4771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.9722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4971    8.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4770    8.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1499    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 17  1  0  0  0  0
  3 22  1  0  0  0  0
 10 23  2  0  0  0  0
  7 24  2  0  0  0  0
 15 25  2  0  0  0  0
 19 26  2  0  0  0  0
  9 27  1  6  0  0  0
 14 28  1  6  0  0  0
 13 29  1  6  0  0  0
 18 30  1  6  0  0  0
 12 31  1  6  0  0  0
 11 32  1  0  0  0  0
  7  8  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (4,119)
8189

>  <Formula> (4,119)
C22H23ClN2O8

>  <MolWeight> (4,119)
478.87962

>  <Cat> (4,119)
S2527

>  <Name> (4,119)
Methacycline HCl

>  <Synonyms> (4,119)
Rondomycin

>  <Target> (4,119)
Antibiotics

>  <Form> (4,119)
Hydrochloride

>  <CAS> (4,119)
3963-95-9

>  <URL> (4,119)
http://selleckchem.com/products/Methacycline-hydrochloride-Physiomycine.html

$$$$
7-Aminocephalosporanic acid.cdx
csChFnd80/01132616052D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3865    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5990    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5990    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8072    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0196    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2278    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4361    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6443    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4361    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 18  1  6  0  0  0
  2 19  1  1  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (4,120)
8190

>  <Formula> (4,120)
C10H12N2O5S

>  <MolWeight> (4,120)
272.27768

>  <Cat> (4,120)
S2530

>  <Name> (4,120)
7-Aminocephalosporanic acid

>  <Synonyms> (4,120)
N/A

>  <Target> (4,120)
Antibiotics

>  <Form> (4,120)
Free Base

>  <CAS> (4,120)
957-68-6

>  <URL> (4,120)
http://selleckchem.com/products/7-Aminocephalosporanic-acid.html

$$$$
LTX-315.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (4,121)
8193

>  <Formula> (4,121)
C78H106N18O9

>  <MolWeight> (4,121)
1439.79144

>  <Cat> (4,121)
S8199

>  <Name> (4,121)
Ruxotemitide (LTX 315)

>  <Synonyms> (4,121)
Oncopore

>  <Target> (4,121)
Bcl-2

>  <Form> (4,121)
free base

>  <CAS> (4,121)
1345407-05-7

>  <URL> (4,121)
http://selleckchem.com/products/ltx-315.html

$$$$
S4575 Pralidoxime (chloride).cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (4,122)
8196

>  <Formula> (4,122)
C7H9ClN2O

>  <MolWeight> (4,122)
172.61216

>  <Cat> (4,122)
S4575

>  <Name> (4,122)
Pralidoxime chloride

>  <Synonyms> (4,122)
2-PAM (chloride)

>  <Target> (4,122)
AChR

>  <Form> (4,122)
chloride

>  <CAS> (4,122)
51-15-0

>  <URL> (4,122)
http://selleckchem.com/products/pralidoxime-chloride.html

$$$$
S4582 Eflornithine  hydrochloride  hydrate.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (4,123)
8199

>  <Formula> (4,123)
C6H15ClF2N2O3

>  <MolWeight> (4,123)
236.6447064

>  <Cat> (4,123)
S4582

>  <Name> (4,123)
Eflornithine (MDL-71782) hydrochloride hydrate

>  <Synonyms> (4,123)
Difluoromethylornithine hydrochloride hydrate, DFMO hydrochloride hydrate, RMI-71782 hydrochloride hydrate, ¦Á-difluoromethylornithine hydrochloride hydrate

>  <Target> (4,123)
Decarboxylase

>  <Form> (4,123)
hydrochloride hydrate

>  <CAS> (4,123)
96020-91-6

>  <URL> (4,123)
http://selleckchem.com/products/eflornithine-hydrochloride-hydrate.html

$$$$
S4605 Folic acid.cdx
csChFnd80/01132616052D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 22  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (4,124)
8200

>  <Formula> (4,124)
C19H19N7O6

>  <MolWeight> (4,124)
441.39746

>  <Cat> (4,124)
S4605

>  <Name> (4,124)
Folic acid

>  <Synonyms> (4,124)
Folacin, Vitamin B9, Vitamin M, Pteroylglutamic acid, Folate

>  <Target> (4,124)
Vitamin

>  <Form> (4,124)
free base

>  <CAS> (4,124)
59-30-3

>  <URL> (4,124)
http://selleckchem.com/products/folic-acid.html

$$$$
S4606 Glutathione.cdx
csChFnd80/01132616052D

 20 19  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 13  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 14 20  2  0  0  0  0
M  END
>  <Mol_ID> (4,125)
8201

>  <Formula> (4,125)
C10H17N3O6S

>  <MolWeight> (4,125)
307.32348

>  <Cat> (4,125)
S4606

>  <Name> (4,125)
Glutathione

>  <Synonyms> (4,125)
Isethion, Glutathion, Tathion, L-Glutathione reduced, GSH; ¦Ã-L-Glutamyl-L-cysteinyl-glycine

>  <Target> (4,125)
Glutathione

>  <Form> (4,125)
free base

>  <CAS> (4,125)
70-18-8

>  <URL> (4,125)
http://selleckchem.com/products/glutathione.html

$$$$
S4694 Alosetron Hydrochloride.cdx
csChFnd80/01132616052D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.7657    1.9057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055    2.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1055    3.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824    4.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224    5.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312    5.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600    3.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512    3.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3183    4.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3141    1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169    2.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3183    5.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7433    4.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1680    3.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 13  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
 10 14  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  2  0  0  0  0
 19 21  1  0  0  0  0
 15 18  1  0  0  0  0
 13 15  1  0  0  0  0
  1 22  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
>  <Mol_ID> (4,126)
8202

>  <Formula> (4,126)
C17H19ClN4O

>  <MolWeight> (4,126)
330.81196

>  <Cat> (4,126)
S4694

>  <Name> (4,126)
Alosetron Hydrochloride

>  <Synonyms> (4,126)
GR 68755C, GR 68755, GR 68755X, Lotronex, GR-68755, GR68755

>  <Target> (4,126)
5-HT Receptor

>  <Form> (4,126)
hydrochloride

>  <CAS> (4,126)
122852-69-1

>  <URL> (4,126)
http://selleckchem.com/products/alosetron-hydrochloride.html

$$$$
S4671 Cefradine.cdx
csChFnd80/01132616052D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.7806    2.8086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7806    4.2086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4050    2.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4050    4.2086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9888    4.9012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4151    1.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2213    2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4151    5.1986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2218    4.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4338    2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7710    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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  2 25  1  6  0  0  0
  3  7  2  0  0  0  0
  3  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (4,127)
8204

>  <Formula> (4,127)
C16H19N3O4S

>  <MolWeight> (4,127)
349.40476

>  <Cat> (4,127)
S4671

>  <Name> (4,127)
Cefradine

>  <Synonyms> (4,127)
Cephradine, Sefril, Anspor, Cephradin, Velosef

>  <Target> (4,127)
Antibiotics

>  <Form> (4,127)
free base

>  <CAS> (4,127)
38821-53-3

>  <URL> (4,127)
http://selleckchem.com/products/cefradine.html

$$$$
BI-9564.cdx
csChFnd80/01132616052D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  1  0  0  0  0
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 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (4,128)
8208

>  <Formula> (4,128)
C20H23N3O3

>  <MolWeight> (4,128)
353.41492

>  <Cat> (4,128)
S8113

>  <Name> (4,128)
BI-9564

>  <Synonyms> (4,128)
N/A

>  <Target> (4,128)
Epigenetic Reader Domain

>  <Form> (4,128)
Free Base

>  <CAS> (4,128)
1883429-22-8

>  <URL> (4,128)
http://selleckchem.com/products/bi-9564.html

$$$$
GS-9620.cdx
csChFnd80/01132616052D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    5.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    6.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    7.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 15  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30  8  1  0  0  0  0
M  END
>  <Mol_ID> (4,129)
8209

>  <Formula> (4,129)
C22H30N6O2

>  <MolWeight> (4,129)
410.5126

>  <Cat> (4,129)
S7221

>  <Name> (4,129)
Vesatolimod (GS-9620)

>  <Target> (4,129)
TLR

>  <Form> (4,129)
Free Base

>  <CAS> (4,129)
1228585-88-3

>  <URL> (4,129)
http://selleckchem.com/products/gs-9620.html

$$$$
S4700 4-Aminobutyric acid.cdx
csChFnd80/01132616052D

  7  6  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (4,130)
8210

>  <Formula> (4,130)
C4H9NO2

>  <MolWeight> (4,130)
103.11976

>  <Cat> (4,130)
S4700

>  <Name> (4,130)
4-Aminobutyric acid (GABA)

>  <Synonyms> (4,130)
4-Aminobutanoic acid, GABA, Gamma-aminobutyric acid, Piperidic acid

>  <Target> (4,130)
GABA Receptor

>  <Form> (4,130)
free base

>  <CAS> (4,130)
56-12-2

>  <URL> (4,130)
http://selleckchem.com/products/4-aminobutyric-acid.html

$$$$
S4702 Sarcosine.cdx
csChFnd80/01132616052D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (4,131)
8211

>  <Formula> (4,131)
C3H7NO2

>  <MolWeight> (4,131)
89.09318

>  <Cat> (4,131)
S4702

>  <Name> (4,131)
Sarcosine

>  <Synonyms> (4,131)
N-methylglycine, Sarcosinic acid, Methylaminoacetic acid, Methylglycine

>  <Target> (4,131)
Amino acid transporter,GlyT,NMDAR

>  <Form> (4,131)
free base

>  <CAS> (4,131)
107-97-1

>  <URL> (4,131)
http://selleckchem.com/products/sarcosine.html

$$$$
Voreloxin  SNS-595.cdx
csChFnd80/01132616052D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    6.4229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    6.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.6710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0028    5.8834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6334    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    7.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    4.5246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9180    5.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7831    1.2138    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 11 23  2  0  0  0  0
 11 24  1  0  0  0  0
 21 25  1  6  0  0  0
 20 26  1  1  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (4,132)
8213

>  <Formula> (4,132)
C18H20ClN5O4S

>  <MolWeight> (4,132)
437.9005

>  <Cat> (4,132)
S7518

>  <Name> (4,132)
Voreloxin (SNS-595) hydrochloride

>  <Synonyms> (4,132)
Vosaroxin

>  <Target> (4,132)
Topoisomerase

>  <Form> (4,132)
hydrochloride

>  <CAS> (4,132)
175519-16-1

>  <URL> (4,132)
http://selleckchem.com/products/voreloxin-sns-595.html

$$$$
S4740 Ferulic acid (sodium).cdx
csChFnd80/01132616052D

 15 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9362    2.0433    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (4,133)
8215

>  <Formula> (4,133)
C10H9NaO4

>  <MolWeight> (4,133)
216.16583

>  <Cat> (4,133)
S4740

>  <Name> (4,133)
Sodium ferulate

>  <Synonyms> (4,133)
Ferulic acid sodium salt

>  <Target> (4,133)
5-HT Receptor

>  <Form> (4,133)
Sodium salt

>  <CAS> (4,133)
24276-84-4

>  <URL> (4,133)
http://selleckchem.com/products/ferulic-acid-sodium.html

$$$$
S4741 Danshensu.cdx
csChFnd80/01132616052D

 14 14  0  0  0  0  0  0  0  0999 V2000
    7.2214    2.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0254    2.1230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1962    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4175    2.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8293    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2214    4.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0254    0.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  9  1  2  0  0  0  0
  2  6  2  0  0  0  0
  4  2  1  0  0  0  0
 12  2  1  0  0  0  0
  8  3  1  0  0  0  0
  3 13  1  6  0  0  0
 14  4  1  0  0  0  0
 10  4  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 11  7  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (4,134)
8216

>  <Formula> (4,134)
C9H10O5

>  <MolWeight> (4,134)
198.1727

>  <Cat> (4,134)
S4741

>  <Name> (4,134)
Danshensu

>  <Synonyms> (4,134)
Salvianic acid A

>  <Target> (4,134)
P450 (e.g. CYP17)

>  <Form> (4,134)
free base

>  <CAS> (4,134)
76822-21-4

>  <URL> (4,134)
http://selleckchem.com/products/danshensu.html

$$$$
AMD3465.cdx
csChFnd80/01132616052D

 36 32  0  0  0  0  0  0  0  0999 V2000
    4.8798    2.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798    1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    2.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    3.6377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0923    3.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3047    2.9377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5171    3.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7296    2.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9420    3.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,135)
8217

>  <Formula> (4,135)
C24H44Br6N6

>  <MolWeight> (4,135)
896.07036

>  <Cat> (4,135)
S2879

>  <Name> (4,135)
AMD3465 hexahydrobromide

>  <Synonyms> (4,135)
N/A

>  <Target> (4,135)
CXCR

>  <Form> (4,135)
HBr

>  <CAS> (4,135)
185991-07-5, 185991-24-6 (free base)

>  <URL> (4,135)
http://selleckchem.com/products/amd3465.html

$$$$
DAPTA.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (4,136)
8218

>  <Formula> (4,136)
C35H56N10O15

>  <MolWeight> (4,136)
856.87714

>  <Cat> (4,136)
S8501

>  <Name> (4,136)
Adaptavir (DAPTA)

>  <Synonyms> (4,136)
D-Ala-peptide T-amide, peptide T

>  <Target> (4,136)
CCR

>  <Form> (4,136)
free base

>  <CAS> (4,136)
106362-34-9

>  <URL> (4,136)
http://selleckchem.com/products/dapta.html

$$$$
AZD5582.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (4,137)
8219

>  <Formula> (4,137)
C58H78N8O8

>  <MolWeight> (4,137)
1015.28872

>  <Cat> (4,137)
S7362

>  <Name> (4,137)
AZD5582

>  <Synonyms> (4,137)
N/A

>  <Target> (4,137)
Apoptosis related,IAP

>  <Form> (4,137)
free base

>  <CAS> (4,137)
1258392-53-8

>  <URL> (4,137)
http://selleckchem.com/products/azd5582.html

$$$$
AUNP-12.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (4,138)
8221

>  <Formula> (4,138)
C142H226N40O48

>  <MolWeight> (4,138)
3261.55304

>  <Cat> (4,138)
S8549

>  <Name> (4,138)
AUNP-12

>  <Synonyms> (4,138)
Aur-012, Aurigene-012, Aurigene NP-12

>  <Target> (4,138)
PD-1/PD-L1

>  <Form> (4,138)
free base

>  <CAS> (4,138)
1353563-85-5

>  <URL> (4,138)
http://selleckchem.com/products/aunp-12.html

$$$$
TAK-659.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (4,139)
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TAK-659

>  <Synonyms> (4,139)
N/A

>  <Target> (4,139)
FLT3,Syk

>  <Form> (4,139)
hydrochloride

>  <CAS> (4,139)
1952251-28-3

>  <URL> (4,139)
http://selleckchem.com/products/tak-659.html

$$$$
ATN-161.cdx
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M  END
>  <Mol_ID> (4,140)
8223

>  <Formula> (4,140)
C23H35N9O8S

>  <MolWeight> (4,140)
597.6445

>  <Cat> (4,140)
S8454

>  <Name> (4,140)
ATN-161 (Ac-PHSCN-NH2)

>  <Synonyms> (4,140)
N/A

>  <Target> (4,140)
Integrin

>  <Form> (4,140)
free base

>  <CAS> (4,140)
262438-43-7

>  <URL> (4,140)
http://selleckchem.com/products/atn-161.html

$$$$
ROC-325.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (4,141)
8224

>  <Formula> (4,141)
C28H27ClN4OS

>  <MolWeight> (4,141)
503.05818

>  <Cat> (4,141)
S8527

>  <Name> (4,141)
ROC-325

>  <Synonyms> (4,141)
N/A

>  <Target> (4,141)
Autophagy

>  <Form> (4,141)
free base

>  <CAS> (4,141)
1859141-26-6

>  <URL> (4,141)
http://selleckchem.com/products/roc-325.html

$$$$
S3667 Imipenem.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (4,142)
8229

>  <Formula> (4,142)
C12H19N3O5S

>  <MolWeight> (4,142)
317.36136

>  <Cat> (4,142)
S3667

>  <Name> (4,142)
Imipenem

>  <Synonyms> (4,142)
N/A

>  <Target> (4,142)
¦Â-lactamase

>  <Form> (4,142)
hydrate

>  <CAS> (4,142)
74431-23-5

>  <URL> (4,142)
http://selleckchem.com/products/imipenem.html

$$$$
S3649 Ceftazidime.cdx
csChFnd80/01132616052D

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   15.7462    4.6615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5269    8.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2654    7.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
M  END
>  <Mol_ID> (4,143)
8230

>  <Formula> (4,143)
C22H22N6O7S2

>  <MolWeight> (4,143)
546.57608

>  <Cat> (4,143)
S3649

>  <Name> (4,143)
Ceftazidime

>  <Synonyms> (4,143)
GR20263

>  <Target> (4,143)
Anti-infection,Selection Antibiotics for Transfected Cell

>  <Form> (4,143)
inner salt

>  <CAS> (4,143)
72558-82-8

>  <URL> (4,143)
http://selleckchem.com/products/ceftazidime.html

$$$$
S3662 Pirenzepine (dihydrochloride).cdx
csChFnd80/01132616052D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.3495    7.7811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6646    8.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2513    8.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371    6.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2889    9.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812    6.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2469   10.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0249    7.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0270    5.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    5.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6838   10.6240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6856    9.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8779    7.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3455   10.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237   10.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8216    8.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6324    4.0616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4826    8.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0348   12.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164   10.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    3.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2603    3.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2075    1.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898    2.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8757    1.3505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   13.3929    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.3929    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
 11 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (4,144)
8231

>  <Formula> (4,144)
C19H23Cl2N5O2

>  <MolWeight> (4,144)
424.32422

>  <Cat> (4,144)
S3662

>  <Name> (4,144)
Pirenzepine dihydrochloride

>  <Synonyms> (4,144)
N/A

>  <Target> (4,144)
AChR

>  <Form> (4,144)
dihydrochloride

>  <CAS> (4,144)
29868-97-1

>  <URL> (4,144)
http://selleckchem.com/products/pirenzepine-dihydrochloride.html

$$$$
S3748 Acamprosate Calcium.cdx
csChFnd80/01132616052D

 12 10  0  0  0  0  0  0  0  0999 V2000
    7.2632    1.3510    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0504    2.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4523    0.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4523    2.0503    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8279    1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149    2.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    1.3510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    2.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    3.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0140    1.2993    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
A   12
?0.5Ca2+?
M  END
>  <Mol_ID> (4,145)
8235

>  <Formula> (4,145)
C5H10NO4RS-

>  <MolWeight> (4,145)
180.2022

>  <Cat> (4,145)
S3748

>  <Name> (4,145)
Acamprosate Calcium

>  <Synonyms> (4,145)
N-Acetylhomotaurine Calcium, calcium acetylhomotaurinate,N-acetylhomotaurinate

>  <Target> (4,145)
GABA Receptor

>  <Form> (4,145)
calcium salt

>  <CAS> (4,145)
77337-73-6

>  <URL> (4,145)
http://selleckchem.com/products/acamprosate-calcium.html

$$$$
S3614 Lupeol.cdx
csChFnd80/01132616052D

 35 39  0  0  0  0  0  0  0  0999 V2000
    7.2715    4.0554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2715    5.4553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0668    3.3506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4763    3.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2571    2.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4763    6.1554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0668    6.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    4.0410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0808    1.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7001    4.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7001    5.4696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7619    7.5363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8523    5.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285    3.3219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8810    1.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7334    6.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1571    7.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334    8.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    1.9125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4236    4.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4715    8.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2762    9.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048    3.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    1.8982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.1362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2856    6.8602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4904    4.7555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179    4.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    4.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    0.5132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    2.6536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9140    4.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2 27  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  1  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 28  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 32  1  6  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 33  1  1  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 29  1  1  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 31  1  6  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
>  <Mol_ID> (4,146)
8237

>  <Formula> (4,146)
C30H50O

>  <MolWeight> (4,146)
426.7174

>  <Cat> (4,146)
S3614

>  <Name> (4,146)
Lupeol

>  <Synonyms> (4,146)
(3¦Â,13¦Î)-Lup-20(29)-en-3-ol, Clerodol, Monogynol B, Fagarasterol, Farganasterol

>  <Target> (4,146)
Immunology & Inflammation related

>  <Form> (4,146)
free base

>  <CAS> (4,146)
545-47-1

>  <URL> (4,146)
http://selleckchem.com/products/lupeol.html

$$$$
S3861 Sodium Demethylcantharidate.cdx
csChFnd80/01132616052D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.5124    2.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (4,147)
8243

>  <Formula> (4,147)
C8H9NaO5

>  <MolWeight> (4,147)
208.14383

>  <Cat> (4,147)
S3861

>  <Name> (4,147)
Sodium Demethylcantharidate

>  <Synonyms> (4,147)
Sodium norcantharidin

>  <Target> (4,147)
PP2A

>  <Form> (4,147)
free base

>  <CAS> (4,147)
13114-29-9

>  <URL> (4,147)
http://selleckchem.com/products/sodium-demethylcantharidate.html

$$$$
S5131 Homotaurine.cdx
csChFnd80/01132616052D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (4,148)
8245

>  <Formula> (4,148)
C3H9NO3S

>  <MolWeight> (4,148)
139.17346

>  <Cat> (4,148)
S5131

>  <Name> (4,148)
Homotaurine

>  <Synonyms> (4,148)
Tramiprosate, Alzhemed, 3-Amino-1-propanesulfonic acid

>  <Target> (4,148)
GABA Receptor

>  <Form> (4,148)
free base

>  <CAS> (4,148)
3687-18-1

>  <URL> (4,148)
http://selleckchem.com/products/homotaurine.html

$$$$
S4791 S-allyl-L-cysteine.cdx
csChFnd80/01132616052D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (4,149)
8246

>  <Formula> (4,149)
C6H11NO2S

>  <MolWeight> (4,149)
161.22204

>  <Cat> (4,149)
S4791

>  <Name> (4,149)
S-allyl-L-cysteine

>  <Synonyms> (4,149)
S-Allylcysteine

>  <Target> (4,149)
Others

>  <Form> (4,149)
free base

>  <CAS> (4,149)
21593-77-1

>  <URL> (4,149)
http://selleckchem.com/products/s-allyl-l-cysteine.html

$$$$
S5136 Calcium folinate.cdx
csChFnd80/01132616052D

 36 37  0  0  0  0  0  0  0  0999 V2000
   17.6717    1.7626    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.6577    7.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8747    6.3010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    8.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    6.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8747    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    9.0920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    9.1117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042    7.0072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    4.9321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    8.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2948    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0971    4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952    8.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5095    7.0031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    6.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9559    7.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    4.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1579    6.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9500    4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1579    4.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3690    4.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5810    4.9248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3690    2.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7944    4.2242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9583    4.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7569    2.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1937    4.2115    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9583    6.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5603    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5538    0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7585    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3408    0.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    4.2113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 25  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 35  2  0  0  0  0
 33 34  1  0  0  0  0
  7 36  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (4,150)
8248

>  <Formula> (4,150)
C20H21CaN7O7

>  <MolWeight> (4,150)
511.50144

>  <Cat> (4,150)
S5136

>  <Name> (4,150)
Calcium folinate

>  <Synonyms> (4,150)
Leucovorin calcium, Folinic acid calcium salt, Wellcovorin

>  <Target> (4,150)
DHFR

>  <Form> (4,150)
calcium salt

>  <CAS> (4,150)
1492-18-8

>  <URL> (4,150)
http://selleckchem.com/products/calcium-folinate.html

$$$$
S4786 S-Methyl-L-cysteine.cdx
csChFnd80/01132616052D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (4,151)
8249

>  <Formula> (4,151)
C4H9NO2S

>  <MolWeight> (4,151)
135.18476

>  <Cat> (4,151)
S4786

>  <Name> (4,151)
S-Methyl-L-cysteine

>  <Synonyms> (4,151)
S-Methylcysteine

>  <Target> (4,151)
Others

>  <Form> (4,151)
free base

>  <CAS> (4,151)
1187-84-4

>  <URL> (4,151)
http://selleckchem.com/products/s-methyl-l-cysteine.html

$$$$
GO-203.cdx
csChFnd80/01132616052D

167165  0  0  0  0  0  0  0  0999 V2000
   30.5501   15.7573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.3514   15.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1390   14.3363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1390   12.6273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.9266   11.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7142   12.6273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7142   14.0273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.5018   14.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2859   14.0273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2859   12.6273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0735   11.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8611   12.6273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8611   14.0273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6487   14.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4363   14.0273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4363   12.6273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5523   10.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3399   11.0813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3399   12.4813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1275   13.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9151   12.4813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9151   11.0813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7027   10.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868   11.0813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868   12.4813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2744   13.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655   12.4813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655    9.6918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2884    9.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2884    7.6142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    6.9125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8636    7.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    7.6454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    5.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3024    4.8352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6407    9.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744   14.5831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992   13.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992   15.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116   16.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240   15.8196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3333   16.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3333   17.9179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5457   15.8196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7027    8.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1380   10.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1380    9.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3504    8.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3504    6.9055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1345    6.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1345    4.8037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8700    6.9370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275   14.5831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5523   13.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7752   12.5020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5523    8.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6627   10.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5962    9.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3282   10.0079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5962    7.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6487   16.1255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0735   14.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0735   16.4346    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.0735   10.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5123   11.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5123    9.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7247    8.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9336    9.3131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1460    8.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1460    7.2149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3584    9.3131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5018   16.1255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9231   14.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9231   16.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0395   18.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0395   19.7697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8271   20.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.3514   11.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5638   12.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7762   11.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9886   12.6273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.2115   11.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.9851   17.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7727   19.2346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.9851   19.9328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.1975   19.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4099   19.9328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   35.4099   21.3328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   32.9714   21.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.1838   23.4104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,152)
8254

>  <Formula> (4,152)
C89H171F3N52O21S2

>  <MolWeight> (4,152)
2426.7710496

>  <Cat> (4,152)
S8674

>  <Name> (4,152)
GO-203

>  <Synonyms> (4,152)
N/A

>  <Target> (4,152)
Others

>  <Form> (4,152)
trifluoroacetate

>  <CAS> (4,152)
1222186-26-6

>  <URL> (4,152)
http://selleckchem.com/products/go-203.html

$$$$
S5249 Coptisine chloride.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (4,153)
8260

>  <Formula> (4,153)
C19H14ClNO4

>  <MolWeight> (4,153)
355.77176

>  <Cat> (4,153)
S5249

>  <Name> (4,153)
Coptisine chloride

>  <Synonyms> (4,153)
Q-100696, NSC-119754

>  <Target> (4,153)
IDO/TDO

>  <Form> (4,153)
chloride

>  <CAS> (4,153)
6020-18-4

>  <URL> (4,153)
http://selleckchem.com/products/coptisine-chloride.html

$$$$
S5018 Mebhydrolin napadisylate.cdx
csChFnd80/01132616052D

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   13.4521   11.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967    4.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7989    5.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9989    5.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    4.2344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    4.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    4.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    2.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    6.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460    4.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    6.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    4.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460    6.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    4.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    6.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0766    2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436    0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2540    6.2980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0766    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4664    6.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
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  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
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 19 21  2  0  0  0  0
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 30 31  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  2  0  0  0  0
 32 39  2  0  0  0  0
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 40 42  1  0  0  0  0
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 41 44  2  0  0  0  0
 41 45  1  0  0  0  0
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 42 47  1  0  0  0  0
 43 48  1  0  0  0  0
 44 46  1  0  0  0  0
 44 49  1  0  0  0  0
 45 50  1  0  0  0  0
 46 51  1  0  0  0  0
 47 52  2  0  0  0  0
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 54 58  1  0  0  0  0
 55 59  1  0  0  0  0
 57 60  1  0  0  0  0
 58 60  2  0  0  0  0
M  END
>  <Mol_ID> (4,154)
8264

>  <Formula> (4,154)
C48H48N4O6S2

>  <MolWeight> (4,154)
841.04792

>  <Cat> (4,154)
S5018

>  <Name> (4,154)
Mebhydrolin napadisylate

>  <Synonyms> (4,154)
Diazoline, Diazolin, Incidal, Omeril

>  <Target> (4,154)
ADC Cytotoxin,Histamine Receptor

>  <Form> (4,154)
salt

>  <CAS> (4,154)
6153-33-9

>  <URL> (4,154)
http://selleckchem.com/products/mebhydrolin-napadisylate.html

$$$$
S5097 Methotrexate disodium.cdx
csChFnd80/01132616052D

 35 35  0  0  0  0  0  0  0  0999 V2000
   21.7944    4.8951    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.2073    7.0895    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.7940    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    4.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7940    4.9059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0065    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2189    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    2.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6438    4.9059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5816    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0065    7.0059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   10.9401    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2933    2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6518    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    2.8115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0817    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  4  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 18  2  0  0  0  0
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 13 20  2  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 28 29  1  0  0  0  0
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 23 30  1  0  0  0  0
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 17 21  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (4,155)
8266

>  <Formula> (4,155)
C20H20N8Na2O5

>  <MolWeight> (4,155)
498.40294

>  <Cat> (4,155)
S5097

>  <Name> (4,155)
Methotrexate disodium

>  <Synonyms> (4,155)
N/A

>  <Target> (4,155)
Dehydrogenase,DHFR

>  <Form> (4,155)
disodium salt

>  <CAS> (4,155)
7413-34-5

>  <URL> (4,155)
http://selleckchem.com/products/methotrexate-disodium.html

$$$$
S5232 Alectinib hydrochloride.cdx
csChFnd80/01132616052D

 37 41  0  0  0  0  0  0  0  0999 V2000
   13.4556    5.2894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    5.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    3.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    3.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556    3.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0249    1.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4173    1.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2401    2.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6708    4.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2785    4.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6325    2.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0248    2.4389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8116    6.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0118    6.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    2.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    3.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  1 13  1  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5 14  2  0  0  0  0
 18 19  3  0  0  0  0
 11 18  1  0  0  0  0
  6 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 24 30  1  0  0  0  0
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  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
 35 36  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
>  <Mol_ID> (4,156)
8267

>  <Formula> (4,156)
C30H35ClN4O2

>  <MolWeight> (4,156)
519.0775

>  <Cat> (4,156)
S5232

>  <Name> (4,156)
Alectinib (CH5424802) hydrochloride

>  <Synonyms> (4,156)
AF802, RO5424802, RG-7853

>  <Target> (4,156)
ALK

>  <Form> (4,156)
hydrochloride

>  <CAS> (4,156)
1256589-74-8

>  <URL> (4,156)
http://selleckchem.com/products/alectinib-hydrochloride.html

$$$$
S5098 Gefitinib hydrochloride.cdx
csChFnd80/01132616052D

 32 34  0  0  0  0  0  0  0  0999 V2000
   10.9179    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1553    4.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9179    6.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3793    4.8885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6935    7.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1579    7.0386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4783    4.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3677    2.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3793    6.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4881    6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0146    2.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,157)
8273

>  <Formula> (4,157)
C22H25Cl2FN4O3

>  <MolWeight> (4,157)
483.3633032

>  <Cat> (4,157)
S5098

>  <Name> (4,157)
Gefitinib hydrochloride

>  <Synonyms> (4,157)
ZD1839 hydrochloride

>  <Target> (4,157)
EGFR

>  <Form> (4,157)
hydrochloride

>  <CAS> (4,157)
184475-55-6

>  <URL> (4,157)
http://selleckchem.com/products/gefitinib-hydrochloride.html

$$$$
bpV (HOpic).cdx
csChFnd80/01132616052D

 18 19  0  0  0  0  0  0  0  0999 V2000
   13.5013    3.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2576    3.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   22.7687    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,158)
8279

>  <Formula> (4,158)
C6H4K2NO8V

>  <MolWeight> (4,158)
347.23596

>  <Cat> (4,158)
S8651

>  <Name> (4,158)
bpV (HOpic)

>  <Synonyms> (4,158)
Bisperoxovanadium (HOpic)

>  <Target> (4,158)
PTEN

>  <Form> (4,158)
potassium

>  <CAS> (4,158)
722494-26-0

>  <URL> (4,158)
http://selleckchem.com/products/bpv-hopic.html

$$$$
FGF401.cdx
csChFnd80/01132616052D

 37 40  0  0  0  0  0  0  0  0999 V2000
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 10  4  1  0  0  0  0
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 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
 31 37  3  0  0  0  0
M  END
>  <Mol_ID> (4,159)
8280

>  <Formula> (4,159)
C25H30N8O4

>  <MolWeight> (4,159)
506.5569

>  <Cat> (4,159)
S8548

>  <Name> (4,159)
Roblitinib (FGF401)

>  <Synonyms> (4,159)
N/A

>  <Target> (4,159)
FGFR

>  <Form> (4,159)
free base

>  <CAS> (4,159)
1708971-55-4

>  <URL> (4,159)
http://selleckchem.com/products/fgf401.html

$$$$
S5137 O-Phospho-L-serine.cdx
csChFnd80/01132616052D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
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  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (4,160)
8281

>  <Formula> (4,160)
C3H8NO6P

>  <MolWeight> (4,160)
185.072481

>  <Cat> (4,160)
S5137

>  <Name> (4,160)
O-Phospho-L-serine

>  <Synonyms> (4,160)
Dexfosfoserine

>  <Target> (4,160)
GluR

>  <Form> (4,160)
free base

>  <CAS> (4,160)
407-41-0

>  <URL> (4,160)
http://selleckchem.com/products/o-phospho-l-serine.html

$$$$
S5384 UTP, Trisodium Salt.cdx
csChFnd80/01132616052D

 32 30  0  0  0  0  0  0  0  0999 V2000
   11.8308    6.4994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8308    7.8994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5023    4.3434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2832    6.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 26 28  2  0  0  0  0
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M  END
>  <Mol_ID> (4,161)
8285

>  <Formula> (4,161)
C9H12N2Na3O15P3

>  <MolWeight> (4,161)
550.086573

>  <Cat> (4,161)
S5384

>  <Name> (4,161)
UTP Trisodium Salt

>  <Synonyms> (4,161)
N/A

>  <Target> (4,161)
DNA/RNA Synthesis

>  <Form> (4,161)
Trisodium salt

>  <CAS> (4,161)
19817-92-6

>  <URL> (4,161)
http://selleckchem.com/products/utp-trisodium-salt.html

$$$$
S5516 Ellagic Acid, Dihydrate.cdx
csChFnd80/01132616052D

 23 25  0  0  0  0  0  0  0  0999 V2000
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    0.0030    4.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    5.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    3.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    7.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4900    6.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7064    0.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  2  0  0  0  0
  9 11  1  0  0  0  0
 10 15  2  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (4,162)
8291

>  <Formula> (4,162)
C14H8O9

>  <MolWeight> (4,162)
320.20792

>  <Cat> (4,162)
S5516

>  <Name> (4,162)
Ellagic Acid hydrate

>  <Synonyms> (4,162)
N/A

>  <Target> (4,162)
Casein Kinase

>  <Form> (4,162)
monohydrate

>  <CAS> (4,162)
314041-08-2

>  <URL> (4,162)
http://selleckchem.com/products/ellagic-acid-hydrate.html

$$$$
S5524 Spermine, Tetrahydrochloride.cdx
csChFnd80/01132616052D

 18 13  0  0  0  0  0  0  0  0999 V2000
    7.2854    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4816    0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829    0.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6904    0.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    0.7382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8994    0.0893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460    0.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1083    0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3237    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5262    0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7543    0.1274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695   13.8728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   13.8728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9695   12.4728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5695   12.4728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (4,163)
8293

>  <Formula> (4,163)
C10H30Cl4N4

>  <MolWeight> (4,163)
348.184

>  <Cat> (4,163)
S5524

>  <Name> (4,163)
Spermine Tetrahydrochloride

>  <Synonyms> (4,163)
Gerontine tetrahydrochloride, Neuridine tetrahydrochloride, Musculamine tetrahydrochloride

>  <Target> (4,163)
Others

>  <Form> (4,163)
tetrahydrochloride

>  <CAS> (4,163)
306-67-2

>  <URL> (4,163)
http://selleckchem.com/products/spermine-tetrahydrochloride.html

$$$$
S5545 DL-Serine.cdx
csChFnd80/01132616052D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (4,164)
8294

>  <Formula> (4,164)
C3H7NO3

>  <MolWeight> (4,164)
105.09258

>  <Cat> (4,164)
S5545

>  <Name> (4,164)
DL-Serine

>  <Synonyms> (4,164)
N/A

>  <Target> (4,164)
PKM

>  <Form> (4,164)
salt

>  <CAS> (4,164)
302-84-1

>  <URL> (4,164)
http://selleckchem.com/products/dl-serine.html

$$$$
S5572 Azetidine-2-carboxylic acid.cdx
csChFnd80/01132616052D

  7  7  0  0  0  0  0  0  0  0999 V2000
    0.9900    2.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9900    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3799    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (4,165)
8297

>  <Formula> (4,165)
C4H7NO2

>  <MolWeight> (4,165)
101.10388

>  <Cat> (4,165)
S5572

>  <Name> (4,165)
Azetidine-2-carboxylic acid

>  <Synonyms> (4,165)
N/A

>  <Target> (4,165)
Others

>  <Form> (4,165)
free base

>  <CAS> (4,165)
2517-04-6

>  <URL> (4,165)
http://selleckchem.com/products/azetidine-2-carboxylic-acid.html

$$$$
S5584 Citronellol.cdx
csChFnd80/01132616052D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (4,166)
8298

>  <Formula> (4,166)
C10H20O

>  <MolWeight> (4,166)
156.2652

>  <Cat> (4,166)
S5584

>  <Name> (4,166)
Citronellol

>  <Synonyms> (4,166)
Dihydrogeraniol, (¡À)-¦Â-Citronellol

>  <Target> (4,166)
Apoptosis related,Caspase,RIP kinase,ROS,TNF-alpha

>  <Form> (4,166)
free base

>  <CAS> (4,166)
106-22-9

>  <URL> (4,166)
http://selleckchem.com/products/citronellol.html

$$$$
S5267 Nylidrin Hydrochloride.cdx
csChFnd80/01132616052D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0480    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3480    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    4.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.3480    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    0.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7504    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (4,167)
8309

>  <Formula> (4,167)
C19H26ClNO2

>  <MolWeight> (4,167)
335.86824

>  <Cat> (4,167)
S5267

>  <Name> (4,167)
Nylidrin Hydrochloride

>  <Synonyms> (4,167)
Buphenine HCl

>  <Target> (4,167)
Adrenergic Receptor

>  <Form> (4,167)
hydrochloride

>  <CAS> (4,167)
849-55-8

>  <URL> (4,167)
https://www.selleckchem.com/products/nylidrin-hydrochloride.html

$$$$
S5272 Toceranib phosphate.cdx
csChFnd80/01132616052D

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.6282    8.7151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9877    8.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0677    6.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    6.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8905    7.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2801    6.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2801    4.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4926    6.9472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7050    6.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9174    6.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1299    6.2472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4089    6.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3456    5.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6457    4.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2763    4.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4603    5.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571    9.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4943    7.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754   10.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    9.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    8.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080    8.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390    7.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    7.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889    9.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578   10.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174    9.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259   10.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9477    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5952    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3952    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 10 11  1  0  0  0  0
  8  9  1  0  0  0  0
  4 16  1  0  0  0  0
  2 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 19 27  1  0  0  0  0
 22 27  2  0  0  0  0
 20 28  2  0  0  0  0
 24 29  1  0  0  0  0
 18 21  2  0  0  0  0
  5 18  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (4,168)
8310

>  <Formula> (4,168)
C22H28FN4O6P

>  <MolWeight> (4,168)
494.4530842

>  <Cat> (4,168)
S5272

>  <Name> (4,168)
Toceranib phosphate

>  <Synonyms> (4,168)
Palladia, SU11654

>  <Target> (4,168)
PDGFR,VEGFR

>  <Form> (4,168)
phosphate

>  <CAS> (4,168)
874819-74-6

>  <URL> (4,168)
https://www.selleckchem.com/products/toceranib-phosphate.html

$$$$
S4653 L-Ornithine hydrochloride.cdx
csChFnd80/01132616052D

 10  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.2047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    3.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (4,169)
8313

>  <Formula> (4,169)
C5H13ClN2O2

>  <MolWeight> (4,169)
168.62192

>  <Cat> (4,169)
S4653

>  <Name> (4,169)
L-Ornithine hydrochloride

>  <Synonyms> (4,169)
(S)-2,5-Diaminopentanoic acid

>  <Target> (4,169)
Others

>  <Form> (4,169)
free base

>  <CAS> (4,169)
3184-13-2

>  <URL> (4,169)
https://www.selleckchem.com/products/l-ornithine-hydrochloride.html

$$$$
Lazertinib (YH25448,GNS-1480).cdx
csChFnd80/01132616052D

 41 45  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2707    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3866    8.9950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9943    8.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7324    5.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3019    3.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6942    3.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5171    4.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9477    6.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5553    6.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
  8 12  1  0  0  0  0
 12 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37  8  1  0  0  0  0
  7 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  2  0  0  0  0
M  END
>  <Mol_ID> (4,170)
8314

>  <Formula> (4,170)
C30H34N8O3

>  <MolWeight> (4,170)
554.64276

>  <Cat> (4,170)
S8724

>  <Name> (4,170)
Lazertinib

>  <Synonyms> (4,170)
YH25448,GNS-1480

>  <Target> (4,170)
EGFR

>  <Form> (4,170)
free base

>  <CAS> (4,170)
1903008-80-9

>  <URL> (4,170)
http://selleckchem.com/products/lazertinib-yh25448-gns-1480.html

$$$$

csChFnd80/01132616052D

 57 60  0  0  0  0  0  0  0  0999 V2000
    8.8819   13.1669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4957   12.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1311   11.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3281   10.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2137   12.4084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826   11.0133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    7.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740    7.6559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0384    6.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642    9.0530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467    5.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5921    8.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958    8.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030    9.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929    2.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    4.0147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.7932    1.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9674    3.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5300    2.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0584    1.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1417    4.0692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4411   17.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9306    9.0912    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  5  2  1  0  0  0  0
 10  4  1  0  0  0  0
 18  9  1  0  0  0  0
 33 17  1  0  0  0  0
 36 32  1  0  0  0  0
 38 37  1  0  0  0  0
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 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
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 47 49  1  0  0  0  0
 38 41  1  0  0  0  0
 50 36  1  0  0  0  0
 50 51  1  1  0  0  0
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 37 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 53  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 16 15  1  6  0  0  0
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 15 20  1  0  0  0  0
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 29 33  1  0  0  0  0
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 31 33  1  0  0  0  0
 31 32  1  0  0  0  0
 30 35  1  0  0  0  0
 31 35  1  6  0  0  0
M  END
>  <Mol_ID> (4,171)
8320

>  <Formula> (4,171)
C35H49N11O9S2

>  <MolWeight> (4,171)
831.96186

>  <Cat> (4,171)
P1011

>  <Name> (4,171)
Eptifibatide Acetate

>  <Synonyms> (4,171)
Mpr-Har-Gly-Asp-Trp-Pro-Cys-NH2

>  <Target> (4,171)
5-alpha Reductase

>  <Form> (4,171)
Acetate

>  <CAS> (4,171)
148031-34-9

>  <URL> (4,171)
http://selleckchem.com/products/eptifibatide-acetate.html

$$$$

csChFnd80/01132616052D

 68 70  0  0  0  0  0  0  0  0999 V2000
   10.2409    4.2041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8285    3.7332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4098    3.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1654    5.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4920    2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0548    4.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6037    4.1284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4098    1.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8285    6.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1721    1.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8480    3.5061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5784    5.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,172)
8321

>  <Formula> (4,172)
C43H67N11O12S2

>  <MolWeight> (4,172)
994.18858

>  <Cat> (4,172)
P1025

>  <Name> (4,172)
Atosiban Acetate

>  <Synonyms> (4,172)
c[Mpr-D-Tyr(OEt)-Ile-Thr-Asn-Cys]-Pro-Orn-Gly-NH2

>  <Form> (4,172)
Acetate

>  <CAS> (4,172)
90779-69-4

>  <URL> (4,172)
http://www.selleckchem.com/peptide/atosiban-acetate.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (4,173)
8322

>  <Formula> (4,173)
C145H240N44O48S2

>  <MolWeight> (4,173)
3431.8531

>  <Cat> (4,173)
P1030

>  <Name> (4,173)
Salmon Calcitonin Acetate

>  <Form> (4,173)
Acetate

>  <CAS> (4,173)
47931-85-1

>  <URL> (4,173)
http://www.selleckchem.com/peptide/salmon-calcitonin-acetate.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (4,174)
8324

>  <Formula> (4,174)
C52H75N13O14

>  <MolWeight> (4,174)
1106.2306

>  <Cat> (4,174)
P1085

>  <Name> (4,174)
Angiotensin II human Acetate

>  <Target> (4,174)
Angiotensin Receptor

>  <Form> (4,174)
Acetate

>  <CAS> (4,174)
68521-88-0

>  <URL> (4,174)
https://www.selleckchem.com/products/angiotensin-ii-human-acetate.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (4,175)
8325

>  <Formula> (4,175)
C48H68N14O14S2

>  <MolWeight> (4,175)
1129.26892

>  <Cat> (4,175)
P1084

>  <Name> (4,175)
Desmopressin Acetate

>  <Synonyms> (4,175)
N/A

>  <Target> (4,175)
Vasopressin Receptor

>  <Form> (4,175)
Acetate

>  <CAS> (4,175)
62288-83-9

>  <URL> (4,175)
https://www.selleckchem.com/products/desmopressin-acetate-.html

$$$$
Azasetron hydrochloride.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (4,176)
8326

>  <Formula> (4,176)
C17H21Cl2N3O3

>  <MolWeight> (4,176)
386.27294

>  <Cat> (4,176)
S2106

>  <Name> (4,176)
Azasetron HCl

>  <Synonyms> (4,176)
Y-25130 HCl

>  <Target> (4,176)
5-HT Receptor

>  <Form> (4,176)
HCl

>  <CAS> (4,176)
123040-16-4

>  <URL> (4,176)
http://selleckchem.com/products/azasetron-hcl.html

$$$$
S9067 Pseudoprotodioscin.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (4,177)
8340

>  <Formula> (4,177)
C51H82O21

>  <MolWeight> (4,177)
1031.18418

>  <Cat> (4,177)
S9067

>  <Name> (4,177)
Pseudoprotodioscin

>  <Synonyms> (4,177)
OP31761

>  <Target> (4,177)
Immunology & Inflammation related,MicroRNA,SREBP

>  <Form> (4,177)
free base

>  <CAS> (4,177)
102115-79-7

>  <URL> (4,177)
https://www.selleckchem.com/products/pseudoprotodioscin.html

$$$$
S9081 Anemoside B4.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (4,178)
8342

>  <Formula> (4,178)
C59H96O26

>  <MolWeight> (4,178)
1221.37794

>  <Cat> (4,178)
S9081

>  <Name> (4,178)
Anemoside B4

>  <Synonyms> (4,178)
Pulchinenoside B4, Chinensioside A, Pulchinenoside C, Pulsatilla saponin B4

>  <Target> (4,178)
Others

>  <Form> (4,178)
Salt

>  <CAS> (4,178)
129741-57-7

>  <URL> (4,178)
https://www.selleckchem.com/products/anemoside-b4.html

$$$$
S9246 Tiliroside.cdx
csChFnd80/01132616052D

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>  <Mol_ID> (4,179)
8344

>  <Formula> (4,179)
C30H26O13

>  <MolWeight> (4,179)
594.51964

>  <Cat> (4,179)
S9246

>  <Name> (4,179)
Tiliroside

>  <Target> (4,179)
Immunology & Inflammation related

>  <Form> (4,179)
free base

>  <CAS> (4,179)
20316-62-5

>  <URL> (4,179)
https://www.selleckchem.com/products/tiliroside.html

$$$$
S9257 Acetylshikonin.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (4,180)
8345

>  <Formula> (4,180)
C18H18O6

>  <MolWeight> (4,180)
330.33192

>  <Cat> (4,180)
S9257

>  <Name> (4,180)
Acetylshikonin

>  <Target> (4,180)
P450 (e.g. CYP17)

>  <Form> (4,180)
free base

>  <CAS> (4,180)
24502-78-1

>  <URL> (4,180)
https://www.selleckchem.com/products/acetylshikonin.html

$$$$
P1017 Octreotide Acetate.cdx
csChFnd80/01132616052D

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M  END
>  <Mol_ID> (4,181)
8346

>  <Formula> (4,181)
C49H66N10O10S2

>  <MolWeight> (4,181)
1019.23934

>  <Cat> (4,181)
P1017

>  <Name> (4,181)
Octreotide (SMS 201-995) acetate

>  <Synonyms> (4,181)
D-Phe-c[Cys-Phe-D-Trp-Lys-Thr-Cys]-Thr-ol

>  <Form> (4,181)
Acetate

>  <CAS> (4,181)
79517-01-4

>  <URL> (4,181)
http://selleckchem.com/products/octreotide-acetate.html

$$$$
S5533 Tobramycin sulfate.cdx
csChFnd80/01132616052D

 93 92  0  0  0  0  0  0  0  0999 V2000
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   19.9526   14.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3526   15.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6984   11.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0984   11.0250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.0984   12.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0984    9.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4984   11.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6984    6.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0984    6.0667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.0984    7.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0984    4.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4984    6.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6255    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0255    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.0255    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0255    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4255    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  6  0  0  0
  5  8  1  6  0  0  0
  9 10  1  0  0  0  0
  6  9  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 20 25  1  0  0  0  0
 24 26  1  1  0  0  0
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 25 27  1  6  0  0  0
 22 29  1  1  0  0  0
 19 21  1  0  0  0  0
 14 19  1  1  0  0  0
 17 30  1  6  0  0  0
 15 31  1  6  0  0  0
 12 11  1  1  0  0  0
  2 11  1  0  0  0  0
  4 32  1  1  0  0  0
 21 33  1  6  0  0  0
  2 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 40 45  1  0  0  0  0
 42 46  1  6  0  0  0
 44 47  1  6  0  0  0
 48 49  1  0  0  0  0
 45 48  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 51 56  1  0  0  0  0
 52 57  1  6  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 59 64  1  0  0  0  0
 63 65  1  1  0  0  0
 66 67  1  0  0  0  0
 64 66  1  6  0  0  0
 61 68  1  1  0  0  0
 58 60  1  0  0  0  0
 53 58  1  1  0  0  0
 56 69  1  6  0  0  0
 54 70  1  6  0  0  0
 51 50  1  1  0  0  0
 41 50  1  0  0  0  0
 43 71  1  1  0  0  0
 60 72  1  6  0  0  0
 41 73  1  1  0  0  0
 74 75  1  0  0  0  0
 75 76  2  0  0  0  0
 75 77  2  0  0  0  0
 75 78  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  2  0  0  0  0
 80 82  2  0  0  0  0
 80 83  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  2  0  0  0  0
 85 87  2  0  0  0  0
 85 88  1  0  0  0  0
 89 90  1  0  0  0  0
 90 91  2  0  0  0  0
 90 92  2  0  0  0  0
 90 93  1  0  0  0  0
M  END
>  <Mol_ID> (4,182)
8347

>  <Formula> (4,182)
C36H84N10O38S5

>  <MolWeight> (4,182)
1425.42136

>  <Cat> (4,182)
S5533

>  <Name> (4,182)
Tobramycin sulfate

>  <Target> (4,182)
Antibiotics,Bacterial

>  <Form> (4,182)
free base

>  <CAS> (4,182)
49842-07-1

>  <URL> (4,182)
https://www.selleckchem.com/products/tobramycin-sulfate.html

$$$$
S5577 6-Biopterin.cdx
csChFnd80/01132616052D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.7999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2744    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 14 16  1  0  0  0  0
 14 17  1  6  0  0  0
  8  4  1  0  0  0  0
M  END
>  <Mol_ID> (4,183)
8350

>  <Formula> (4,183)
C9H11N5O3

>  <MolWeight> (4,183)
237.21534

>  <Cat> (4,183)
S5577

>  <Name> (4,183)
6-Biopterin

>  <Synonyms> (4,183)
L-Biopterin, L-Erythro-Biopterin

>  <Target> (4,183)
NOS

>  <Form> (4,183)
free base

>  <CAS> (4,183)
22150-76-1

>  <URL> (4,183)
https://www.selleckchem.com/products/6-biopterin.html

$$$$
S5706 Edetate Trisodium.cdx
csChFnd80/01132616052D

 23 19  0  0  0  0  0  0  0  0999 V2000
    9.7210    4.2185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5139    3.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9387    3.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7102    5.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2962    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1458    4.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    6.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0891    3.4906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3636    3.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1350    5.6370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4817    7.7091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    5.5998    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0999    2.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8714    4.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3177    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6643    3.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3284    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5247    2.1092    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6751    2.0720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    4.1627    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8125    5.6355    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1043    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.7708    2.1355    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
M  END
>  <Mol_ID> (4,184)
8352

>  <Formula> (4,184)
C10H13N2Na3O8

>  <MolWeight> (4,184)
358.18813

>  <Cat> (4,184)
S5706

>  <Name> (4,184)
Edetate Trisodium

>  <Synonyms> (4,184)
EDTA Trisodium, ethylenediaminetetraacetic acid Trisodium

>  <Target> (4,184)
Others

>  <Form> (4,184)
free base

>  <CAS> (4,184)
150-38-9

>  <URL> (4,184)
https://www.selleckchem.com/products/edetate-trisodium.html

$$$$
S5660 Clodronate disodium tetrahydrate.cdx
csChFnd80/01132616052D

 17 10  0  0  0  0  0  0  0  0999 V2000
    0.7092    4.9638    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.9425    0.0317    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.1644    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0951    3.6835    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2626    1.7693    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1205    1.1468    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.9736    1.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2673    0.3438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3175    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8774    3.9246    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.8875    2.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    4.9146    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8674    4.9146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5833   25.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   25.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   15.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.3669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  3  6  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (4,185)
8353

>  <Formula> (4,185)
CH10Cl2Na2O10P2

>  <MolWeight> (4,185)
360.917162

>  <Cat> (4,185)
S5660

>  <Name> (4,185)
Clodronate disodium tetrahydrate

>  <Synonyms> (4,185)
clodronic acid disodium tetrahydrate

>  <Target> (4,185)
Others

>  <Form> (4,185)
free base

>  <CAS> (4,185)
88416-50-6

>  <URL> (4,185)
https://www.selleckchem.com/products/clodronate-disodium-tetrahydrate.html

$$$$
S9353 L-serine.cdx
csChFnd80/01132616052D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4165    1.4032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6280    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462    1.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    3.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (4,186)
8355

>  <Formula> (4,186)
C3H7NO3

>  <MolWeight> (4,186)
105.09258

>  <Cat> (4,186)
S9353

>  <Name> (4,186)
L-serine

>  <Target> (4,186)
Others

>  <Form> (4,186)
free base

>  <CAS> (4,186)
56-45-1

>  <URL> (4,186)
https://www.selleckchem.com/products/l-serine.html

$$$$

csChFnd80/01132616052D

  8  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.5125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    2.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    1.2125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3314    0.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543    2.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (4,187)
8358

>  <Formula> (4,187)
C4H7NO2S

>  <MolWeight> (4,187)
133.16888

>  <Cat> (4,187)
S4993

>  <Name> (4,187)
Timonacic

>  <Synonyms> (4,187)
Thiazolidine-4-carboxylic acid, Detoxepa, Hepalidine, 1,3-Thiazolidine-4-carboxylic acid

>  <Target> (4,187)
Others

>  <Form> (4,187)
Free Base

>  <CAS> (4,187)
444-27-9

>  <URL> (4,187)
http://www.selleckchem.com/products/timonacic.html

$$$$

csChFnd80/01132616052D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (4,188)
8359

>  <Formula> (4,188)
C3H7NO2

>  <MolWeight> (4,188)
89.09318

>  <Cat> (4,188)
S5526

>  <Name> (4,188)
¦Â-Alanine

>  <Synonyms> (4,188)
beta-Alanine, 3-Aminopropanoic acid

>  <Target> (4,188)
Others

>  <Form> (4,188)
Free Base

>  <CAS> (4,188)
107-95-9

>  <URL> (4,188)
http://www.selleckchem.com/products/beta-alanine.html

$$$$

csChFnd80/01132616052D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1789    1.5421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (4,189)
8363

>  <Formula> (4,189)
C6H7N5O3

>  <MolWeight> (4,189)
197.15148

>  <Cat> (4,189)
S5677

>  <Name> (4,189)
Xanthopterin Hydrate

>  <Synonyms> (4,189)
N/A

>  <Target> (4,189)
Others

>  <Form> (4,189)
Hydrate

>  <CAS> (4,189)
5979-01-1

>  <URL> (4,189)
http://www.selleckchem.com/products/xanthopterin-hydrate.html

$$$$

csChFnd80/01132616052D

 10  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (4,190)
8373

>  <Formula> (4,190)
C4H11N3O3

>  <MolWeight> (4,190)
149.14844

>  <Cat> (4,190)
S6023

>  <Name> (4,190)
Creatine monohydrate

>  <Synonyms> (4,190)
Methylguanidoacetic acid monohydrate

>  <Target> (4,190)
Others

>  <Form> (4,190)
monohydrate

>  <CAS> (4,190)
6020-87-7

>  <URL> (4,190)
http://www.selleck.cn/products/creatine-monohydrate.html

$$$$

csChFnd80/01132616052D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
M  END
>  <Mol_ID> (4,191)
8388

>  <Formula> (4,191)
C3H5NO4

>  <MolWeight> (4,191)
119.0761

>  <Cat> (4,191)
S6129

>  <Name> (4,191)
Aminomalonic acid

>  <Synonyms> (4,191)
Aminomalonate, Aminopropanedioic acid

>  <Target> (4,191)
Others

>  <Form> (4,191)
free base

>  <CAS> (4,191)
1068-84-4

>  <URL> (4,191)
http://www.selleck.cn/products/aminomalonic-acid.html

$$$$

csChFnd80/01132616052D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (4,192)
8412

>  <Formula> (4,192)
C5H11NO2

>  <MolWeight> (4,192)
117.14634

>  <Cat> (4,192)
S6334

>  <Name> (4,192)
DL-Norvaline

>  <Synonyms> (4,192)
2-Aminopentanoic acid, H-DL-Nva-OH, 2-Aminovaleric acid, ¦Á-Aminopentanoic acid

>  <Target> (4,192)
Arginase

>  <Form> (4,192)
free base

>  <CAS> (4,192)
760-78-1

>  <URL> (4,192)
http://www.selleck.cn/products/dl-norvaline.html

$$$$

csChFnd80/01132616052D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8413    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6879    0.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  3 15  1  0  0  0  0
  7 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 16  1  0  0  0  0
 16 18  1  0  0  0  0
  2 19  1  0  0  0  0
  1 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (4,193)
8413

>  <Formula> (4,193)
C18H20FN3O4

>  <MolWeight> (4,193)
361.3675032

>  <Cat> (4,193)
S1463

>  <Name> (4,193)
Ofloxacin

>  <Synonyms> (4,193)
DL8280

>  <Target> (4,193)
Topoisomerase

>  <Form> (4,193)
Free Base

>  <CAS> (4,193)
82419-36-1

>  <URL> (4,193)
http://www.selleck.cn/products/Ofloxacin(Floxin).html

$$$$

csChFnd80/01132616052D

 37 42  0  0  0  0  0  0  0  0999 V2000
    5.6055    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6055    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    3.9273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    3.9273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4552    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4552    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5339    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4956    3.6906    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7110    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2804    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6727    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4956    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    8.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6634    6.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8717    6.0273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6634    8.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0799    6.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2881    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2881    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5006    3.9273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7130    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7130    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5006    6.7273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9212    3.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973    3.9298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405    4.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    4.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    3.0025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912    1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    1.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    2.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 10 18  2  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 30  1  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (4,194)
8414

>  <Formula> (4,194)
C27H27N7O2S

>  <MolWeight> (4,194)
513.61398

>  <Cat> (4,194)
S2684

>  <Name> (4,194)
Pidnarulex (CX-5461)

>  <Synonyms> (4,194)
N/A

>  <Target> (4,194)
DNA/RNA Synthesis

>  <Form> (4,194)
Free Base

>  <CAS> (4,194)
1138549-36-6

>  <URL> (4,194)
http://www.selleck.cn/products/cx-5461.html

$$$$

csChFnd80/01132616052D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0497    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1928    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6786    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8911    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8911    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6786    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4662    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    4.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8910    6.2904    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   12.1036    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
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 17 20  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 16  1  0  0  0  0
 25 26  2  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 30 31  1  6  0  0  0
 23 32  1  6  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (4,195)
8416

>  <Formula> (4,195)
C20H18F2N3NaO5

>  <MolWeight> (4,195)
441.3605964

>  <Cat> (4,195)
S4642

>  <Name> (4,195)
Dolutegravir Sodium

>  <Synonyms> (4,195)
GSK-1349572A

>  <Target> (4,195)
Integrase

>  <Form> (4,195)
Sodium

>  <CAS> (4,195)
1051375-19-9

>  <URL> (4,195)
http://www.selleck.cn/products/dolutegravir-sodium.html

$$$$

csChFnd80/01132616052D

 48 52  0  0  0  0  0  0  0  0999 V2000
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    0.0000    6.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5768    3.6518    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   14.5389    5.2991    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   14.5010    8.4127    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
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 15 24  2  0  0  0  0
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 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
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 19 29  1  0  0  0  0
 20 31  2  0  0  0  0
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 21 33  1  0  0  0  0
 21 23  1  0  0  0  0
 22 34  2  0  0  0  0
 22 35  1  0  0  0  0
 23 30  2  0  0  0  0
 26 36  2  0  0  0  0
 26 37  1  0  0  0  0
 27 38  1  0  0  0  0
 28 39  1  0  0  0  0
 28 40  1  0  0  0  0
 29 41  1  0  0  0  0
 29 32  2  0  0  0  0
 31 38  1  0  0  0  0
 32 42  1  0  0  0  0
 38 39  2  0  0  0  0
 39 43  1  0  0  0  0
 41 44  1  0  0  0  0
 43 45  2  0  0  0  0
  6 27  1  0  0  0  0
  6 14  1  0  0  0  0
 14 23  1  0  0  0  0
 30 19  1  0  0  0  0
M  END
>  <Mol_ID> (4,196)
8417

>  <Formula> (4,196)
C34H31CuN4Na3O6

>  <MolWeight> (4,196)
724.14845

>  <Cat> (4,196)
S6445

>  <Name> (4,196)
Chlorophyllin (sodium copper salt)

>  <Synonyms> (4,196)
N/A

>  <Target> (4,196)
Others

>  <Form> (4,196)
sodium copper salt

>  <CAS> (4,196)
11006-34-1

>  <URL> (4,196)
http://www.selleck.cn/products/chlorophyllin.html

$$$$

csChFnd80/01132616052D

 40 44  0  0  0  0  0  0  0  0999 V2000
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    3.1335    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    6.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    8.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    9.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9833    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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  5 13  1  0  0  0  0
  3 14  1  0  0  0  0
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M  END
>  <Mol_ID> (4,197)
8422

>  <Formula> (4,197)
C31H39N7O2

>  <MolWeight> (4,197)
541.68706

>  <Cat> (4,197)
S7164

>  <Name> (4,197)
GSK343

>  <Synonyms> (4,197)
N/A

>  <Target> (4,197)
Autophagy,EZH1/2,Histone Methyltransferase

>  <Form> (4,197)
Free Base

>  <CAS> (4,197)
1346704-33-3

>  <URL> (4,197)
http://www.selleck.cn/products/gsk343.html

$$$$

csChFnd80/01132616052D

 40 44  0  0  0  0  0  0  0  0999 V2000
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   12.1244    8.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,198)
8423

>  <Formula> (4,198)
C29H39ClN7O2P

>  <MolWeight> (4,198)
584.092421

>  <Cat> (4,198)
S8229

>  <Name> (4,198)
Brigatinib (AP26113)

>  <Synonyms> (4,198)
N/A

>  <Target> (4,198)
ALK,EGFR,FLT3,IGF-1R,ROS1

>  <Form> (4,198)
Free Base

>  <CAS> (4,198)
1197953-54-0

>  <URL> (4,198)
http://www.selleck.cn/products/brigatinib-ap26113.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (4,199)
9656

>  <Formula> (4,199)
C23H28GdN3Na2O11

>  <MolWeight> (4,199)
725.71146

>  <Cat> (4,199)
S6488

>  <Name> (4,199)
Gadoxetate sodium

>  <Synonyms> (4,199)
N/A

>  <Target> (4,199)
Others

>  <Form> (4,199)
sodium

>  <CAS> (4,199)
135326-22-6

>  <URL> (4,199)
http://www.selleck.cn/products/gadoxetate-sodium.html

$$$$

csChFnd80/01132616052D

 35 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,200)
9658

>  <Formula> (4,200)
C26H34N8O

>  <MolWeight> (4,200)
474.60116

>  <Cat> (4,200)
S8568

>  <Name> (4,200)
G1T38

>  <Synonyms> (4,200)
Lerociclib

>  <Target> (4,200)
CDK

>  <Form> (4,200)
free base

>  <CAS> (4,200)
1628256-23-4

>  <URL> (4,200)
http://www.selleck.cn/products/g1t38.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (4,201)
9661

>  <Formula> (4,201)
C22H27N5O2

>  <MolWeight> (4,201)
393.48208

>  <Cat> (4,201)
S6642

>  <Name> (4,201)
Branaplam (LMI070)

>  <Synonyms> (4,201)
N/A

>  <Target> (4,201)
SMN

>  <Form> (4,201)
Free Base

>  <CAS> (4,201)
1562338-42-4

>  <URL> (4,201)
http://www.selleck.cn/products/branaplam-lmi070.html

$$$$

csChFnd80/01132616052D

119123  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4,202)
9664

>  <Formula> (4,202)
C78H108N18O21S2

>  <MolWeight> (4,202)
1697.93012

>  <Cat> (4,202)
P1039

>  <Name> (4,202)
Somatostatin Acetate

>  <Synonyms> (4,202)
Ala-Gly-Cys-Lys-Asn-Phe-Phe-Trp-Lys-Thr-Phe-Thr-Ser-Cys-OH(Cys3-Cys14)

>  <Target> (4,202)
5-alpha Reductase

>  <Form> (4,202)
Free Base

>  <CAS> (4,202)
38916-34-6

>  <URL> (4,202)
http://www.selleck.cn/products/somatostatin-acetate.html

$$$$
S5650 Sodium Hyaluronate.cdx
csChFnd80/01132616052D

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  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  1  0  0  0
  7 10  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  6  0  0  0
 20 22  1  0  0  0  0
 22 26  1  1  0  0  0
 26 28  1  0  0  0  0
  4 29  1  1  0  0  0
A   30
n
M  END
>  <Mol_ID> (4,203)
9665

>  <Formula> (4,203)
C14H20NNaO11R

>  <MolWeight> (4,203)
401.29847

>  <Cat> (4,203)
S5650

>  <Name> (4,203)
Sodium Hyaluronate

>  <Target> (4,203)
Others

>  <Form> (4,203)
free base

>  <CAS> (4,203)
9067-32-7

>  <URL> (4,203)
https://www.selleckchem.com/products/sodium-hyaluronate.html

$$$$

csChFnd80/01132616052D

 38 39  0  0  0  0  0  0  0  0999 V2000
   13.3116    6.2668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1072    5.5367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3116    7.6393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0053    5.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    6.2668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1072    4.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8158    8.0919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1072    8.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7938    7.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6978    5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    7.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    3.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.6841    4.6242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    4.5364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0412   11.8402    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.2650   11.3093    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.4687    9.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071    6.9319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  6  0  0  0
  2  5  1  0  0  0  0
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 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
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 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
  3 37  1  1  0  0  0
  2 38  1  1  0  0  0
M  END
>  <Mol_ID> (4,204)
9668

>  <Formula> (4,204)
C23H30Cl2NNa2O6P

>  <MolWeight> (4,204)
564.346701

>  <Cat> (4,204)
S2441

>  <Name> (4,204)
Estramustine phosphate sodium

>  <Synonyms> (4,204)
EMP, Emcyt, Estracyt

>  <Target> (4,204)
Microtubule Associated

>  <Form> (4,204)
phosphate sodium

>  <CAS> (4,204)
52205-73-9

>  <URL> (4,204)
http://www.selleck.cn/products/estramustine-phosphate-sodium.html

$$$$

csChFnd80/01132616052D

 74 77  0  0  0  0  0  0  0  0999 V2000
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   10.9807   12.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8124    6.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8639   18.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181    9.1838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   14.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3855    7.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1731    4.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1731   10.5077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0228    9.1077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8104    7.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 70 71  1  1  0  0  0
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 71 72  1  0  0  0  0
 72 74  1  0  0  0  0
M  END
>  <Mol_ID> (4,205)
9672

>  <Formula> (4,205)
C49H71N9O16

>  <MolWeight> (4,205)
1042.13874

>  <Cat> (4,205)
S8670

>  <Name> (4,205)
Vipivotide tetraxetan (PSMA-617)

>  <Synonyms> (4,205)
N/A

>  <Target> (4,205)
Drug-Linker Conjugates for ADC

>  <Form> (4,205)
Free Base

>  <CAS> (4,205)
1702967-37-0

>  <URL> (4,205)
http://www.selleckchem.com/products/vipivotide-tetraxetan.html

$$$$

csChFnd80/01132616052D

 24 27  0  0  0  0  0  0  0  0999 V2000
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    2.4249    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291   12.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  1  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
  3 24  1  0  0  0  0
M  END
>  <Mol_ID> (4,206)
9680

>  <Formula> (4,206)
C19H18NO4+

>  <MolWeight> (4,206)
324.35052

>  <Cat> (4,206)
S3299

>  <Name> (4,206)
Demethyleneberberine

>  <Synonyms> (4,206)
DMB

>  <Target> (4,206)
AMPK,Interleukins,NF-¦ÊB,Peroxidases,TNF-alpha

>  <Form> (4,206)
free base

>  <CAS> (4,206)
25459-91-0

>  <URL> (4,206)
http://www.selleckchem.com/products/demethyleneberberine.html

$$$$

csChFnd80/01132616052D

 24 29  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3462   11.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539   12.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845   10.8525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7157    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7159    0.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  3  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
>  <Mol_ID> (4,207)
9681

>  <Formula> (4,207)
C19H17NO4

>  <MolWeight> (4,207)
323.34258

>  <Cat> (4,207)
S3304

>  <Name> (4,207)
Stylopine

>  <Synonyms> (4,207)
(R,S)-Stylopine, Tetrahydrocoptisine

>  <Target> (4,207)
COX,Interleukins,NOS,PGES,TNF-alpha

>  <Form> (4,207)
free base

>  <CAS> (4,207)
4312-32-7

>  <URL> (4,207)
http://www.selleckchem.com/products/stylopine-trahydocoptisine-.html

$$$$

csChFnd80/01132616052D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9573    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918    0.5734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5392    2.3675    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8343    3.4686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9742    1.6925    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9945    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843    2.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340    1.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4290    2.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (4,208)
9684

>  <Formula> (4,208)
C8H13NO2

>  <MolWeight> (4,208)
155.19432

>  <Cat> (4,208)
S6894

>  <Name> (4,208)
BCH

>  <Synonyms> (4,208)
2-Aminobicyclo-(2,2,1)-heptane-2-carboxylic acid, LAT1-IN-1

>  <Target> (4,208)
Amino acid transporter,Apoptosis related

>  <Form> (4,208)
free base

>  <CAS> (4,208)
20448-79-7

>  <URL> (4,208)
http://www.selleckchem.com/products/bch.html

$$$$

csChFnd80/01132616052D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.8517    1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    1.3966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4226    1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    3.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.0968    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.7064    1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    3.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8005    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (4,209)
9685

>  <Formula> (4,209)
C6H9N3O3

>  <MolWeight> (4,209)
171.15396

>  <Cat> (4,209)
S8620

>  <Name> (4,209)
6-Diazo-5-oxo-L-norleucine

>  <Synonyms> (4,209)
Diazooxonorleucine, 6-Diazo-5-oxo-L-nor-Leucine, L-6-Diazo-5-oxonorleucine, DON

>  <Target> (4,209)
Glutaminase

>  <Form> (4,209)
free base

>  <CAS> (4,209)
157-03-9

>  <URL> (4,209)
http://www.selleckchem.com/products/6-diazo-5-oxo-l-norleucine.html

$$$$

csChFnd80/01132616052D

152158  0  0  0  0  0  0  0  0999 V2000
   13.3368   16.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   16.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.8986   28.5849    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9747    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   18.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   18.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5530   17.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   20.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0318   18.4036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   20.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8471   22.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8832   22.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   14.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   16.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   20.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742   14.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   18.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3105   17.5742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2682   20.2054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   22.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   22.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6045   23.0796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   24.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2560   24.4503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6830   20.1053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   26.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4684   26.5503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   24.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6808   24.4503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.9617   19.2759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1042   17.7173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8179    5.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851    4.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7694    4.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2747   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   12.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,210)
9686

>  <Formula> (4,210)
C97H144FN33O19S2

>  <MolWeight> (4,210)
2159.5193632

>  <Cat> (4,210)
S9665

>  <Name> (4,210)
Motixafortide (BL-8040)

>  <Synonyms> (4,210)
BKT140, TF 14016, 4-fluorobenzoyl, 4F-benzoyl-TN14003, T140

>  <Target> (4,210)
Apoptosis related,Bcl-2,CDK,CXCR,ERK,MicroRNA

>  <Form> (4,210)
free base

>  <CAS> (4,210)
664334-36-5

>  <URL> (4,210)
http://www.selleckchem.com/products/motixafortide-bl-8040-.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (4,211)
9688

>  <Formula> (4,211)
C203H331N63O53S

>  <MolWeight> (4,211)
4534.25554

>  <Cat> (4,211)
S8415

>  <Name> (4,211)
PACAP 1-38

>  <Synonyms> (4,211)
Pituitary Adenylate Cyclase Activating Polypeptide 38

>  <Target> (4,211)
cAMP

>  <Form> (4,211)
Free Base

>  <CAS> (4,211)
137061-48-4

>  <URL> (4,211)
https://www.selleckchem.com/products/pacap-1-38.html

$$$$

csChFnd80/01132616052D

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   16.9707   12.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6117   13.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8182   12.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8182   11.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6117   10.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5445   12.4512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3330    8.9550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6921   11.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6921   12.4512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4854   13.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4854   14.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785   15.2593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0589   14.5553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589   13.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8519   12.4512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8519   11.0635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330   10.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    8.9550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8519    8.2588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8519    6.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    6.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137    8.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    8.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067   10.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.4512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   11.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330   13.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330   14.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   12.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785   12.4512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785   16.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4854   17.3601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4854   18.7557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6921   19.4517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9069   18.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6921   20.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785   19.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589   18.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785   20.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589   17.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8519    4.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6949    2.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6389    1.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2037    0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020    1.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3327    2.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6364    3.5839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683    4.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6884    3.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9009    4.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1091    3.9147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9009    6.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  2  0  0  0  0
 29 30  1  0  0  0  0
 31 30  2  0  0  0  0
 32 31  1  0  0  0  0
 25 32  2  0  0  0  0
 21 33  1  6  0  0  0
 20 34  2  0  0  0  0
 18 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
  2 47  1  0  0  0  0
 47 48  2  0  0  0  0
 45 49  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 44 54  2  0  0  0  0
 42 55  1  1  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 41 58  2  0  0  0  0
 39 59  1  6  0  0  0
 59 60  1  0  0  0  0
 61 60  1  6  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  6  0  0  0
 61 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  2  0  0  0  0
 59 68  2  0  0  0  0
  1 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
 74 73  2  0  0  0  0
 75 74  1  0  0  0  0
 70 75  2  0  0  0  0
 75 76  1  0  0  0  0
 77 76  1  0  0  0  0
 69 77  2  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  2  0  0  0  0
M  END
>  <Mol_ID> (4,212)
9689

>  <Formula> (4,212)
C56H73N11O12S2

>  <MolWeight> (4,212)
1156.37532

>  <Cat> (4,212)
P1088

>  <Name> (4,212)
Lanreotide acetate

>  <Synonyms> (4,212)
Laromustine, Angiopeptin, BIM 23014, BIM 23014C, BM 23014, Dermopeptin, Ipstyl, ITM-014, ITM-014T, Somatulina, Somatuline, Lanreotidum

>  <Target> (4,212)
GHSR

>  <Form> (4,212)
Acetate

>  <CAS> (4,212)
2378114-72-6

>  <URL> (4,212)
https://www.selleckchem.com/products/lanreotide-acetate.html

$$$$

csChFnd80/01132616052D

 12  9  0  0  0  0  0  0  0  0999 V2000
   10.7932    1.4389    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4389    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.0781    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5031    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.2907    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4408    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8657    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0781    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6533    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2907    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4408    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  3  1  1  0  0  0
  4 11  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (4,213)
9692

>  <Formula> (4,213)
C5H6Na2O5

>  <MolWeight> (4,213)
192.07768

>  <Cat> (4,213)
S1325

>  <Name> (4,213)
L-2-Hydroxyglutaric acid disodium

>  <Synonyms> (4,213)
(S)-2-Hydroxyglutaric acid disodium, L-2-Hydroxyglutarate disodium, LGA, L-2HG

>  <Target> (4,213)
Histone Demethylase

>  <Form> (4,213)
Disodium

>  <CAS> (4,213)
63512-50-5

>  <URL> (4,213)
https://www.selleckchem.com/products/l-2-hydroxyglutaric-acid-disodium.html

$$$$

csChFnd80/01132616052D

  9  7  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.2561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.3561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.8560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.2561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    3.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  6  3  1  1  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (4,214)
9698

>  <Formula> (4,214)
C4H11BrN2O2

>  <MolWeight> (4,214)
199.04634

>  <Cat> (4,214)
S2996

>  <Name> (4,214)
L-DAB HBR

>  <Synonyms> (4,214)
L-Dab Hydrobromide, L-2,4-Diaminobutyric acid hydrobromide

>  <Target> (4,214)
GABA Receptor

>  <Form> (4,214)
Hydrobromide

>  <CAS> (4,214)
73143-97-2

>  <URL> (4,214)
https://www.selleckchem.com/products/ldab-hbr.html

$$$$

csChFnd80/01132616052D

 13 11  0  0  0  0  0  0  0  0999 V2000
    2.6587    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    2.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4781    0.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8764    2.6909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    5.3873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5764    4.8453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4122    3.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    4.0180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7438    3.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764    4.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0090    3.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  9  6  1  1  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (4,215)
9702

>  <Formula> (4,215)
C6H12ClN3O3

>  <MolWeight> (4,215)
209.63078

>  <Cat> (4,215)
S3096

>  <Name> (4,215)
L-Histidine monohydrochloride monohydrate

>  <Synonyms> (4,215)
L-Histidine hydrochloride hydrate, H-His-OH.HCl.H2O

>  <Target> (4,215)
Others

>  <Form> (4,215)
Monohydrate

>  <CAS> (4,215)
5934-29-2

>  <URL> (4,215)
https://www.selleckchem.com/products/l-histidine-monohydrochloride-monohydrate.html

$$$$

csChFnd80/01132616052D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    4.1003    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (4,216)
9713

>  <Formula> (4,216)
C7H9ClN2O

>  <MolWeight> (4,216)
172.61216

>  <Cat> (4,216)
S3346

>  <Name> (4,216)
1-Methylnicotinamide chloride

>  <Synonyms> (4,216)
1-MNA, 3-Carbamoyl-1-methylpyridin-1-ium chloride, Trigonellamide chloride

>  <Target> (4,216)
Prostaglandin Receptor

>  <Form> (4,216)
Chloride

>  <CAS> (4,216)
1005-24-9

>  <URL> (4,216)
https://www.selleckchem.com/products/1-methylnicotinamide-chloride.html

$$$$

csChFnd80/01132616052D

 68 72  0  0  0  0  0  0  0  0999 V2000
    7.0098    9.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0098    8.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2264    7.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4431    8.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4431    9.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2264   10.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8479    9.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5504    8.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6049    9.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024    8.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024    6.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    6.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0098    7.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    8.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1455    8.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4431    7.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1455    6.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5504    6.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2528    7.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,217)
9718

>  <Formula> (4,217)
C52H72N8O8

>  <MolWeight> (4,217)
937.17688

>  <Cat> (4,217)
S6949

>  <Name> (4,217)
OTX008

>  <Synonyms> (4,217)
Calixarene 0118, PTX-008

>  <Target> (4,217)
Galectin

>  <Form> (4,217)
Free Base

>  <CAS> (4,217)
286936-40-1

>  <URL> (4,217)
https://www.selleckchem.com/products/otx008.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (4,218)
9721

>  <Formula> (4,218)
C8H18N2O3S

>  <MolWeight> (4,218)
222.30512

>  <Cat> (4,218)
S9728

>  <Name> (4,218)
BSO (L-Buthionine-(S,R)-sulfoximine)

>  <Synonyms> (4,218)
L-Buthionine sulfoximine, l-BSO

>  <Target> (4,218)
¦ÃGCS

>  <Form> (4,218)
Free Base

>  <CAS> (4,218)
83730-53-4

>  <URL> (4,218)
https://www.selleckchem.com/products/bso-l-buthionine-s-r-sulfoximine.html

$$$$

csChFnd80/01132616052D

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   29.8815   11.6482    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   29.8815   17.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8815   18.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 19  1  0  0  0  0
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 28 36  1  0  0  0  0
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 32 40  1  0  0  0  0
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 33 34  1  0  0  0  0
 35 42  1  0  0  0  0
 36 42  2  0  0  0  0
 37 38  1  0  0  0  0
 37 41  2  0  0  0  0
 39 43  1  0  0  0  0
 40 43  2  0  0  0  0
 41 44  1  0  0  0  0
 42 45  1  0  0  0  0
 43 46  1  0  0  0  0
 44 47  1  0  0  0  0
 44 48  2  0  0  0  0
 47 49  2  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 53 56  1  0  0  0  0
 54 57  2  0  0  0  0
 55 58  1  0  0  0  0
 56 59  2  0  0  0  0
 56 60  2  0  0  0  0
 56 61  1  0  0  0  0
 57 62  1  0  0  0  0
 58 62  2  0  0  0  0
 62 63  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  2  0  0  0  0
 64 67  1  0  0  0  0
 65 68  2  0  0  0  0
 66 69  1  0  0  0  0
 67 70  2  0  0  0  0
 67 71  2  0  0  0  0
 67 72  1  0  0  0  0
 68 73  1  0  0  0  0
 69 73  2  0  0  0  0
 73 74  1  0  0  0  0
 75 76  1  0  0  0  0
 75 77  2  0  0  0  0
 75 78  1  0  0  0  0
 76 79  2  0  0  0  0
 77 80  1  0  0  0  0
 78 81  2  0  0  0  0
 78 82  2  0  0  0  0
 78 83  1  0  0  0  0
 79 84  1  0  0  0  0
 80 84  2  0  0  0  0
 84 85  1  0  0  0  0
 86 87  1  0  0  0  0
 86 88  2  0  0  0  0
 86 89  1  0  0  0  0
 87 90  2  0  0  0  0
 88 91  1  0  0  0  0
 89 92  2  0  0  0  0
 89 93  2  0  0  0  0
 89 94  1  0  0  0  0
 90 95  1  0  0  0  0
 91 95  2  0  0  0  0
 95 96  1  0  0  0  0
M  END
>  <Mol_ID> (4,219)
9727

>  <Formula> (4,219)
C72H66N8O12S4

>  <MolWeight> (4,219)
1363.60084

>  <Cat> (4,219)
P1202

>  <Name> (4,219)
TMPyP4 tosylate

>  <Synonyms> (4,219)
TMP 1363

>  <Target> (4,219)
G-quadruplex,Telomerase

>  <Form> (4,219)
Tosylate

>  <CAS> (4,219)
36951-72-1

>  <URL> (4,219)
http://www.selleckchem.com/products/tmpyp4-tosylate.html

$$$$

csChFnd80/01132616052D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.1312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.0930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    2.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    2.9224    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974    3.9076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196    1.2124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0320    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719    1.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    4.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1631    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0232    3.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
M  END
>  <Mol_ID> (4,220)
9747

>  <Formula> (4,220)
C5H10N2O7P2

>  <MolWeight> (4,220)
272.089622

>  <Cat> (4,220)
S1314

>  <Name> (4,220)
Zoledronic acid (ZOL 446)

>  <Synonyms> (4,220)
ZA, Zoledronate, CGP-4244, GP42446A, ZOL 446, Zometa, Zomera, Aclasta, Reclast

>  <Target> (4,220)
Apoptosis related,Autophagy,Ras,Rho

>  <Form> (4,220)
Free Base

>  <CAS> (4,220)
118072-93-8

>  <URL> (4,220)
http://www.selleckchem.com/products/Zoledronic-Acid.html

$$$$

csChFnd80/01132616052D

 26 30  0  0  0  0  0  0  0  0999 V2000
    0.8229    4.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 24  1  0  0  0  0
  2 20  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  1  0  0  0  0
  3 25  1  0  0  0  0
  4 22  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 15  2  0  0  0  0
 14 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (4,221)
9770

>  <Formula> (4,221)
C21H18NO4+

>  <MolWeight> (4,221)
348.37192

>  <Cat> (4,221)
E0124

>  <Name> (4,221)
Chelerythrine

>  <Synonyms> (4,221)
Toddaline, Broussonpapyrine

>  <Target> (4,221)
Bcl-2,PKC

>  <Form> (4,221)
Free Base

>  <CAS> (4,221)
34316-15-9

>  <URL> (4,221)
http://www.selleckchem.com/products/chelerythrine.html

$$$$

csChFnd80/01132616052D

 96102  0  0  0  0  0  0  0  0999 V2000
   10.3794   20.8580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0939   20.1385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6068   20.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3794   22.2576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9474   20.8431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0939   18.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8181   19.4838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0939   23.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6068   23.0360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7047   20.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9474   22.2576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8181   17.9845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0626   20.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5342   19.4838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7047   23.0028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0626   17.3315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6068   17.3315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3055   19.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823   20.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5342   17.9845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3055   17.9528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0626   15.8986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953   19.4838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2823   17.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7047   17.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6312   17.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9374   16.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2242   15.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953   17.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098   20.1385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6304   19.4989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098   21.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304   18.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6712   11.9117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.3861   11.3219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.9563   11.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6712   13.2781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.2654   11.8471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.3861    9.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1177   10.5528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.5251   14.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9563   14.0146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0707   11.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2654   13.2781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.1177    9.2344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   33.3457   11.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7676   10.5528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.0707   13.9735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3457    8.4893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.9563    8.6130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.6398   10.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5894   11.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7676    9.2344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   34.6398    9.2344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   33.2807    7.0487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2802   10.5528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.5894    8.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0707    8.6130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.8421    9.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2612    8.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5161    6.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2802    9.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1505   11.3219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1505   12.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0540   10.5528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5283    5.6896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2615    5.0034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    5.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5283    7.1225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1558    5.6490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2615    3.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0261    4.2490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2929    7.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    7.8753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630    4.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1558    7.1225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0261    2.8660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1469    5.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    4.2490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8871    7.8028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1469    2.0966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    2.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4322    4.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    5.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    2.8660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4322    2.8253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1469    0.7633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293    4.2490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4316    2.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630    2.2039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7581    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0626    1.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293    2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828    6.3623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  7  3  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  6  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  1  0  0  0
  8 11  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  1  0  0  0
 12 16  1  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  0  0  0  0
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 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
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 18 21  1  0  0  0  0
 23 19  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  1  1  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
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 23 29  1  0  0  0  0
 24 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  6  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  1  0  0  0
 40 36  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  1  0  0  0
 38 43  1  6  0  0  0
 38 44  1  0  0  0  0
 40 45  1  0  0  0  0
 40 46  1  1  0  0  0
 41 44  1  0  0  0  0
 47 43  1  0  0  0  0
 44 48  1  1  0  0  0
 45 49  1  0  0  0  0
 45 50  1  1  0  0  0
 46 51  1  0  0  0  0
 47 52  1  6  0  0  0
 47 53  1  0  0  0  0
 49 54  1  0  0  0  0
 49 55  1  6  0  0  0
 51 54  1  0  0  0  0
 56 52  1  0  0  0  0
 53 57  1  0  0  0  0
 53 58  1  6  0  0  0
 54 59  1  1  0  0  0
 54 60  1  0  0  0  0
 55 61  1  0  0  0  0
 56 62  1  0  0  0  0
 56 63  1  1  0  0  0
 57 62  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  6  0  0  0
 66 69  1  0  0  0  0
 67 70  1  0  0  0  0
 67 71  1  1  0  0  0
 72 68  1  0  0  0  0
 69 73  1  0  0  0  0
 69 74  1  1  0  0  0
 70 75  1  6  0  0  0
 70 76  1  0  0  0  0
 72 77  1  0  0  0  0
 72 78  1  1  0  0  0
 73 76  1  0  0  0  0
 79 75  1  0  0  0  0
 76 80  1  1  0  0  0
 77 81  1  0  0  0  0
 77 82  1  1  0  0  0
 78 83  1  0  0  0  0
 79 84  1  6  0  0  0
 79 85  1  0  0  0  0
 81 86  1  0  0  0  0
 81 87  1  6  0  0  0
 83 86  1  0  0  0  0
 88 84  1  0  0  0  0
 85 89  1  0  0  0  0
 85 90  1  6  0  0  0
 86 91  1  1  0  0  0
 86 92  1  0  0  0  0
 87 93  1  0  0  0  0
 88 94  1  0  0  0  0
 88 95  1  1  0  0  0
 89 94  1  0  0  0  0
 95 96  1  0  0  0  0
M  END
>  <Mol_ID> (4,222)
9776

>  <Formula> (4,222)
C60H123N15O21

>  <MolWeight> (4,222)
1390.70652

>  <Cat> (4,222)
S6289

>  <Name> (4,222)
Gentamicin

>  <Target> (4,222)
Antiviral

>  <Form> (4,222)
free base

>  <CAS> (4,222)
1403-66-3

>  <URL> (4,222)
http://www.selleckchem.com/products/gentamicin.html

$$$$

csChFnd80/01132616052D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.4750    0.4579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4679    1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6627    2.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0892    1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4044    3.4305    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4319    2.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3473    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1920    4.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6169    4.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328    2.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9481    0.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1920    5.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796    3.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6169    5.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8293    3.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2909    1.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4044    6.2305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796    6.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7671    4.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8293    6.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0417    4.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796    7.6305    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    3.7671    5.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    3.4305    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.0417    5.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2542    3.4305    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7671    8.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    6.2305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2542    6.2305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   15.7672    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.7672    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 17  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (4,223)
9777

>  <Formula> (4,223)
C20H10Br2HgNa2O6

>  <MolWeight> (4,223)
752.66734

>  <Cat> (4,223)
S6872

>  <Name> (4,223)
Merbromin

>  <Synonyms> (4,223)
Mercurochrome, Merbromine, Mercurocol, Sodium mercurescein, Asceptichrome, Supercrome, Brocasept, Cinfacromin

>  <Target> (4,223)
3C-Like Protease,Bacterial

>  <Form> (4,223)
free base

>  <CAS> (4,223)
129-16-8

>  <URL> (4,223)
http://www.selleckchem.com/products/merbromin.html

$$$$

csChFnd80/01132616052D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
>  <Mol_ID> (4,224)
9781

>  <Formula> (4,224)
C9H18O

>  <MolWeight> (4,224)
142.23862

>  <Cat> (4,224)
E0532

>  <Name> (4,224)
Menotropin

>  <Synonyms> (4,224)
Human Menopausal Gonadotrophin

>  <Target> (4,224)
Estrogen/progestogen Receptor

>  <Form> (4,224)
free base

>  <CAS> (4,224)
61489-71-2

>  <URL> (4,224)
http://www.selleckchem.com/products/menotropin.html

$$$$

csChFnd80/01132616052D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0623    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  9  3  1  1  0  0  0
  4 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5 12  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (4,225)
9782

>  <Formula> (4,225)
C6H14N4O2

>  <MolWeight> (4,225)
174.20096

>  <Cat> (4,225)
E0654

>  <Name> (4,225)
D-Arginine

>  <Target> (4,225)
Decarboxylase

>  <Form> (4,225)
free base

>  <CAS> (4,225)
157-06-2

>  <URL> (4,225)
http://www.selleckchem.com/products/d-arginine.html

$$$$

csChFnd80/01132616052D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.8514    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385    1.3983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2771    2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    4.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    1.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (4,226)
9787

>  <Formula> (4,226)
C6H13NO5

>  <MolWeight> (4,226)
179.17112

>  <Cat> (4,226)
E2638

>  <Name> (4,226)
Tricine

>  <Synonyms> (4,226)
N-[Tris(hydroxymethyl)methyl]glycine

>  <Target> (4,226)
Others

>  <Form> (4,226)
free base

>  <CAS> (4,226)
5704-04-1

>  <URL> (4,226)
http://www.selleckchem.com/products/tricine.html

$$$$

csChFnd80/01132616052D

 28 25  0  0  0  0  0  0  0  0999 V2000
    3.1678    2.2579    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.2122    1.1289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967    0.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9445    3.3868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9892    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0337    5.6447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8864    3.4892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1231    3.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0784    2.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0337    3.3868    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0388    4.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9892    2.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0228    4.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2233    4.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3389    5.4256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2462    6.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8215    6.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1568    2.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0989    4.1891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6742    4.1891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8864    2.0893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9834    2.9548    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 23  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5 12  2  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
A   28
.
M  END
>  <Mol_ID> (4,227)
9789

>  <Formula> (4,227)
C5H15N2O4PR

>  <MolWeight> (4,227)
198.157361

>  <Cat> (4,227)
E2688

>  <Name> (4,227)
Glufosinate-ammonium

>  <Synonyms> (4,227)
Glufosinate ammonium

>  <Target> (4,227)
Others

>  <Form> (4,227)
ammonium salt

>  <CAS> (4,227)
77182-82-2

>  <URL> (4,227)
http://www.selleckchem.com/products/glufosinate-ammonium.html

$$$$

csChFnd80/01132616052D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.0694    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.3833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    0.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    3.0290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  5  7  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (4,228)
9793

>  <Formula> (4,228)
C5H9N3O2

>  <MolWeight> (4,228)
143.14386

>  <Cat> (4,228)
E2830

>  <Name> (4,228)
Cyclocreatine

>  <Target> (4,228)
Others

>  <Form> (4,228)
free base

>  <CAS> (4,228)
35404-50-3

>  <URL> (4,228)
http://www.selleckchem.com/products/cyclocreatine.html

$$$$

csChFnd80/01132616052D

 60 60  0  0  0  0  0  0  0  0999 V2000
   10.8827    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3075    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5200    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2454    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4578    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7324    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5200    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9449    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7324    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3075    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1573    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8205    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3697    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1573    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5822    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3697    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9449    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7946    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9449    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0071    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7324    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1573    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2194    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0071    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4319    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6443    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8568    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6443    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0692    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.2816    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0692    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4941    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.2816    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2816    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7065    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.7065    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9190    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9190    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1313    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.9190    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1313    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.9190    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4617    4.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.2305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  6  0  0  0
 10 15  1  0  0  0  0
 10 16  1  6  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  2  0  0  0  0
 56 21  1  1  0  0  0
 23 25  1  0  0  0  0
 23 26  1  1  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  6  0  0  0
 42 44  1  0  0  0  0
 42 45  2  0  0  0  0
 43 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  2  0  0  0  0
 50 53  1  0  0  0  0
 50 54  2  0  0  0  0
 55 60  2  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 60  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
>  <Mol_ID> (4,229)
9794

>  <Formula> (4,229)
C33H54N12O15

>  <MolWeight> (4,229)
858.85326

>  <Cat> (4,229)
P1137

>  <Name> (4,229)
Thymulin

>  <Synonyms> (4,229)
FTS

>  <Target> (4,229)
CCR,Interleukins

>  <Form> (4,229)
free base

>  <CAS> (4,229)
63958-90-7

>  <URL> (4,229)
http://www.selleckchem.com/products/thymulin.html

$$$$

csChFnd80/01132616052D

171170  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3990    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0363    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114   13.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   13.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.6736    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.3109    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3109    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860   13.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611   13.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7358    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7358    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   33.9482    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5233    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,230)
9795

>  <Formula> (4,230)
C98H190N50O22S

>  <MolWeight> (4,230)
2452.944

>  <Cat> (4,230)
P1213

>  <Name> (4,230)
gp91ds-tat

>  <Target> (4,230)
NADPH-oxidase

>  <Form> (4,230)
free base

>  <URL> (4,230)
http://www.selleckchem.com/products/gp91ds-tat.html

$$$$
>  <Mol_ID> (4,231)
9800

>  <Cat> (4,231)
E0524

>  <Name> (4,231)
Spinosad

>  <Target> (4,231)
AChR,Anti-infection

>  <Form> (4,231)
free base

>  <CAS> (4,231)
168316-95-8

>  <URL> (4,231)
http://www.selleckchem.com/products/spinosad.html

$$$$

csChFnd80/01132616052D

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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
 19 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  1  0  0  0
  2 26  1  1  0  0  0
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 23 30  1  1  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 16 33  1  6  0  0  0
 17 34  1  6  0  0  0
 20 35  1  6  0  0  0
M  END
>  <Mol_ID> (4,232)
9805

>  <Formula> (4,232)
C27H43NO2

>  <MolWeight> (4,232)
413.63582

>  <Cat> (4,232)
S3309

>  <Name> (4,232)
Solasodine

>  <Synonyms> (4,232)
Purapuridine, Solancarpidine, Solasodin, Salasodine, Salasdine

>  <Target> (4,232)
Akt,MicroRNA,MMP,PI3K

>  <Form> (4,232)
free base

>  <CAS> (4,232)
126-17-0

>  <URL> (4,232)
http://www.selleckchem.com/products/solasodine.html

$$$$

csChFnd80/01132616052D

 29 29  0  0  0  0  0  0  0  0999 V2000
   26.8580    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6456    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4332    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2829    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4953    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2499    3.1246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9584    7.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1355    8.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2829    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4953    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4953    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8580    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5791    2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7117    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6423    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3423    4.4833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4271    4.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0348    4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9965    5.5361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2119    5.2435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1736    6.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7813    6.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   20.0277    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   20.0277    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  3  0  0  0  0
  9 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Mol_ID> (4,233)
9806

>  <Formula> (4,233)
C18H21Cl2N7O2

>  <MolWeight> (4,233)
438.31104

>  <Cat> (4,233)
S7178

>  <Name> (4,233)
Prexasertib HCl (LY2606368)

>  <Synonyms> (4,233)
N/A

>  <Target> (4,233)
Chk

>  <Form> (4,233)
dihydrochloride

>  <CAS> (4,233)
1234015-54-3

>  <URL> (4,233)
http://www.selleckchem.com/products/ly2606368.html

$$$$

csChFnd80/01132616052D

 35 36  0  0  0  0  0  0  0  0999 V2000
   13.7317    5.1915    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    4.6186    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.5442    6.5794    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4827    6.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9445    5.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9087    6.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4573    5.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0059    4.6118    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.3114    6.4658    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.1518    3.9172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5772    4.3054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5683    2.9055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3515    2.2132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1435    2.9209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9046    4.7235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3693    5.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8902    2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    4.3208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8650    2.2195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7144    3.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646    0.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5861    5.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8445    0.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0437    5.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847    3.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5726    3.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3181    4.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408    2.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    0.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3604    3.6132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1238    1.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7072    1.5172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
 16  4  1  6  0  0  0
 19  5  1  1  0  0  0
  6 26  2  0  0  0  0
  7 30  1  0  0  0  0
  8 32  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  1  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 27  1  1  0  0  0
 20 28  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 31 32  1  0  0  0  0
 14 33  1  1  0  0  0
 15 34  1  6  0  0  0
 13 35  1  6  0  0  0
M  END
>  <Mol_ID> (4,234)
9807

>  <Formula> (4,234)
C21H27Na2O8P

>  <MolWeight> (4,234)
484.387581

>  <Cat> (4,234)
S5961

>  <Name> (4,234)
Prednisolone disodium phosphate

>  <Synonyms> (4,234)
Hydeltrasol, Prednisolone 21-phosphate disodium

>  <Target> (4,234)
Anti-infection

>  <Form> (4,234)
Phosphate

>  <CAS> (4,234)
125-02-0

>  <URL> (4,234)
http://www.selleckchem.com/products/prednisolone-disodium-phosphate.html

$$$$

csChFnd80/01132616052D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    7.0655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    0.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7624    0.1306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1740    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3066    1.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1602    2.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8813    3.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7487    2.3458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2929    3.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4255    4.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  3  0  0  0  0
M  END
>  <Mol_ID> (4,235)
9808

>  <Formula> (4,235)
C18H19N7O2

>  <MolWeight> (4,235)
365.38916

>  <Cat> (4,235)
S6385

>  <Name> (4,235)
Prexasertib (LY2606368)

>  <Synonyms> (4,235)
ACR 368

>  <Target> (4,235)
Chk,S6 Kinase

>  <Form> (4,235)
Free base

>  <CAS> (4,235)
1234015-52-1

>  <URL> (4,235)
http://www.selleckchem.com/products/prexasertib-ly2606368.html

$$$$

csChFnd80/01132616052D

141147  0  0  0  0  0  0  0  0999 V2000
   23.1973   15.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5668   16.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1683   15.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7683   15.5549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8683   14.3424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0683   14.3424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0683   16.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7683   13.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6683   16.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1683   13.1300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9683   17.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6683   19.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9683   20.4046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9877   13.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6877   12.1967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6877   14.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0876   12.1967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.7876   13.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7876   10.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1876   13.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0876    9.7718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1876   10.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8876   14.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1876   15.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2876   14.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7078    9.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4904    9.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6121    7.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9103    5.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4919    4.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1617   15.3483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7682   15.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9560   16.3557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1865   13.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (4,236)
9814

>  <Formula> (4,236)
C93H144ClN23O21S2

>  <MolWeight> (4,236)
2019.86296

>  <Cat> (4,236)
S8164

>  <Name> (4,236)
YAP-TEAD Inhibitor 1 (Peptide 17)

>  <Synonyms> (4,236)
N/A

>  <Target> (4,236)
TEAD,YAP

>  <Form> (4,236)
Free base

>  <CAS> (4,236)
1659305-78-8

>  <URL> (4,236)
http://www.selleckchem.com/products/yap-tead-inhibitor-1-peptide-17.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (4,237)
9816

>  <Formula> (4,237)
C223H330N80O51

>  <MolWeight> (4,237)
4947.5117

>  <Cat> (4,237)
S8197

>  <Name> (4,237)
APTSTAT3-9R

>  <Synonyms> (4,237)
N/A

>  <Target> (4,237)
STAT

>  <Form> (4,237)
Free base

>  <URL> (4,237)
http://www.selleckchem.com/products/aptstat3-9r.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (4,238)
9817

>  <Formula> (4,238)
C182H300N56O45S

>  <MolWeight> (4,238)
4024.7426

>  <Cat> (4,238)
S8416

>  <Name> (4,238)
PACAP 6-38

>  <Synonyms> (4,238)
N/A

>  <Target> (4,238)
cAMP

>  <Form> (4,238)
Free base

>  <CAS> (4,238)
143748-18-9

>  <URL> (4,238)
http://www.selleckchem.com/products/pacap-6-38.html

$$$$

csChFnd80/01132616052D

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M  END
>  <Mol_ID> (4,239)
9818

>  <Formula> (4,239)
C62H88N14O10

>  <MolWeight> (4,239)
1189.44992

>  <Cat> (4,239)
S8505

>  <Name> (4,239)
LY2510924

>  <Synonyms> (4,239)
N/A

>  <Target> (4,239)
CXCR

>  <Form> (4,239)
Free base

>  <CAS> (4,239)
1088715-84-7

>  <URL> (4,239)
http://www.selleckchem.com/products/ly2510924.html

$$$$

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M  END
>  <Mol_ID> (4,240)
9822

>  <Formula> (4,240)
C84H118N24O21S2

>  <MolWeight> (4,240)
1864.11392

>  <Cat> (4,240)
S9725

>  <Name> (4,240)
Balixafortide (POL6326)

>  <Synonyms> (4,240)
N/A

>  <Target> (4,240)
CXCR

>  <Form> (4,240)
Free base

>  <CAS> (4,240)
1051366-32-5

>  <URL> (4,240)
http://www.selleckchem.com/products/balixafortide-pol6326.html

$$$$

csChFnd80/01132616052D

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>  <MolWeight> (4,241)
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>  <Cat> (4,241)
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>  <Synonyms> (4,241)
N/A

>  <Target> (4,241)
CSF-1R

>  <Form> (4,241)
Free base

>  <CAS> (4,241)
1313407-95-2

>  <URL> (4,241)
http://www.selleckchem.com/products/arry-382.html

$$$$

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>  <Mol_ID> (4,242)
9830

>  <Formula> (4,242)
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>  <MolWeight> (4,242)
484.97846

>  <Cat> (4,242)
S6937

>  <Name> (4,242)
BI-3802

>  <Synonyms> (4,242)
N/A

>  <Target> (4,242)
Bcl-6

>  <Form> (4,242)
Free base

>  <CAS> (4,242)
2166387-65-9

>  <URL> (4,242)
http://www.selleckchem.com/products/bi-3802.html

$$$$

csChFnd80/01132616052D

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2359650-19-2

>  <URL> (4,244)
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353-09-3

>  <URL> (4,245)
https://www.selleckchem.com/products/rgx-202.html

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2136270-56-7

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6837-93-0

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2904682-19-3

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